============================================================================= 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 12.620 4.035 5.235 -99.200 -91.000 PHE 22 1.000 7.878 -4.599 -3.329 -99.200 -91.000 PHE 28 1.000 5.837 -1.181 -4.988 -99.200 -91.000 TRP 29 1.040 10.484 0.369 -8.271 -99.200 -91.000 TRP6 29 1.020 10.127 1.362 -6.118 -99.200 -91.000 TYR 32 0.840 4.205 3.565 -5.765 -99.200 -91.000 HIS 41 0.900 -9.730 5.516 5.107 -99.200 -91.000 HIS 48 0.900 -7.922 -3.823 7.973 -99.200 -91.000 TYR 55 0.840 -8.216 1.388 -4.595 -99.200 -91.000 PHE 63 1.000 -17.571 -0.972 10.372 -99.200 -91.000 PHE 70 1.000 -24.169 2.449 2.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whfA9 ALA 1 HA 0.01 -0.06 0.13 -0.75 4.34 3.66 1whfA9 ALA 1 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1whfA9 ASN 2 H 0.01 0.08 0.06 -0.55 8.53 8.14 1whfA9 ASN 2 HA 0.02 -0.00 0.30 -0.75 4.76 4.33 1whfA9 ASN 2 HB2 0.03 0.13 0.11 -0.04 2.88 3.10 1whfA9 ASN 2 HB3 0.03 -0.02 0.10 -0.04 2.79 2.85 1whfA9 ASN 2 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.89 1whfA9 ASN 2 HD22 0.01 0.05 -0.12 -0.04 7.74 7.63 1whfA9 SER 3 H 0.02 0.02 -0.22 -0.55 8.46 7.73 1whfA9 SER 3 HA 0.06 0.16 0.65 -0.75 4.49 4.61 1whfA9 SER 3 HB2 -0.01 -0.08 -0.01 -0.04 3.95 3.81 1whfA9 SER 3 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1whfA9 PHE 4 H 0.20 0.23 0.17 -0.55 8.34 8.39 1whfA9 PHE 4 HA 0.01 0.13 0.44 -0.75 4.62 4.44 1whfA9 PHE 4 HB2 0.01 0.05 0.09 -0.04 3.15 3.26 1whfA9 PHE 4 HB3 0.01 -0.00 0.12 -0.04 3.06 3.15 1whfA9 PHE 4 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.20 1whfA9 PHE 4 HE2 0.04 -0.16 0.03 -0.04 7.38 7.25 1whfA9 PHE 4 HZ 0.04 -0.08 0.04 -0.04 7.32 7.27 1whfA9 LEU 5 H -0.07 0.03 -0.33 -0.55 8.37 7.45 1whfA9 LEU 5 HA -0.65 0.09 0.29 -0.75 4.35 3.33 1whfA9 LEU 5 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.56 1whfA9 LEU 5 HB3 -0.10 0.05 0.05 -0.04 1.64 1.60 1whfA9 LEU 5 HG -0.23 0.00 -0.05 -0.04 1.64 1.31 1whfA9 LEU 5 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1whfA9 LEU 5 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.79 1whfA9 VAL 8 H -0.19 0.07 0.06 -0.55 8.24 7.63 1whfA9 VAL 8 HA -0.27 -0.11 0.15 -0.75 4.13 3.14 1whfA9 VAL 8 HB -0.12 -0.15 -0.06 -0.04 2.12 1.75 1whfA9 VAL 8 HG13 -0.19 -0.02 -0.43 -0.04 0.97 0.28 1whfA9 VAL 8 HG23 -0.08 -0.00 0.16 -0.04 0.95 0.99 1whfA9 LYS 9 H -0.06 0.15 0.10 -0.55 8.42 8.06 1whfA9 LYS 9 HA -0.01 0.06 0.33 -0.75 4.32 3.94 1whfA9 LYS 9 HB2 0.05 -0.09 0.05 -0.04 1.87 1.83 1whfA9 LYS 9 HB3 0.02 0.11 -0.13 -0.04 1.79 1.74 1whfA9 LYS 9 HG2 0.02 0.02 0.08 -0.04 1.46 1.54 1whfA9 LYS 9 HG3 0.08 -0.01 0.04 -0.04 1.46 1.53 1whfA9 LYS 9 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1whfA9 LYS 9 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 1whfA9 LYS 9 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 1whfA9 LYS 9 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1whfA9 GLN 10 H -0.05 -0.17 -0.87 -0.55 8.47 6.84 1whfA9 GLN 10 HA -0.06 -0.10 0.27 -0.75 4.36 3.72 1whfA9 GLN 10 HB2 -0.04 0.07 -0.07 -0.04 2.15 2.07 1whfA9 GLN 10 HB3 -0.03 0.29 0.33 -0.04 2.02 2.57 1whfA9 GLN 10 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 1whfA9 GLN 10 HG3 -0.04 -0.07 0.02 -0.04 2.39 2.25 1whfA9 GLN 10 HE21 -0.04 0.03 0.01 -0.04 6.97 6.93 1whfA9 GLN 10 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.60 1whfA9 GLY 11 H -0.06 -0.01 -0.06 -0.55 8.43 7.76 1whfA9 GLY 11 HA2 -0.06 -0.04 0.33 -0.51 4.01 3.73 1whfA9 GLY 11 HA3 -0.03 0.28 0.86 -0.51 4.01 4.61 1whfA9 ASN 12 H -0.09 0.19 0.10 -0.55 8.53 8.18 1whfA9 ASN 12 HA 0.02 0.03 0.33 -0.75 4.76 4.39 1whfA9 ASN 12 HB2 0.02 -0.13 -0.45 -0.04 2.88 2.28 1whfA9 ASN 12 HB3 0.07 -0.00 -0.11 -0.04 2.79 2.70 1whfA9 ASN 12 HD21 0.04 -0.15 -0.13 -0.04 7.03 6.75 1whfA9 ASN 12 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 1whfA9 LEU 13 H 0.09 0.12 -0.06 -0.55 8.37 7.98 1whfA9 LEU 13 HA 0.29 0.30 0.79 -0.75 4.35 4.99 1whfA9 LEU 13 HB2 0.17 -0.02 0.13 -0.04 1.64 1.88 1whfA9 LEU 13 HB3 0.47 0.05 0.10 -0.04 1.64 2.22 1whfA9 LEU 13 HG 0.15 0.09 -0.34 -0.04 1.64 1.50 1whfA9 LEU 13 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.86 1whfA9 LEU 13 HD23 0.24 0.02 -0.03 -0.04 0.89 1.07 1whfA9 ARG 15 H 0.11 0.08 0.08 -0.55 8.46 8.17 1whfA9 ARG 15 HA 0.04 0.03 0.18 -0.75 4.34 3.84 1whfA9 ARG 15 HB2 0.05 -0.04 -0.10 -0.04 1.90 1.77 1whfA9 ARG 15 HB3 0.02 0.07 0.02 -0.04 1.80 1.88 1whfA9 ARG 15 HG2 0.01 0.10 0.00 -0.04 1.67 1.74 1whfA9 ARG 15 HG3 0.02 -0.06 0.12 -0.04 1.67 1.71 1whfA9 ARG 15 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 1whfA9 ARG 15 HD3 0.07 -0.21 -0.00 -0.04 3.22 3.03 1whfA9 CYS 17 H 0.21 0.42 0.08 -0.55 8.50 8.66 1whfA9 CYS 17 HA 0.16 -0.02 -0.05 -0.75 4.58 3.91 1whfA9 CYS 17 HB2 0.34 -0.10 -0.04 -0.04 2.97 3.14 1whfA9 CYS 17 HB3 0.44 0.10 -0.03 -0.04 2.97 3.43 1whfA9 LEU 18 H 0.30 0.13 -0.55 -0.55 8.37 7.70 1whfA9 LEU 18 HA 0.17 0.02 0.03 -0.75 4.35 3.81 1whfA9 LEU 18 HB2 0.04 0.13 -0.14 -0.04 1.64 1.64 1whfA9 LEU 18 HB3 0.01 0.17 0.03 -0.04 1.64 1.82 1whfA9 LEU 18 HG -0.06 -0.01 0.04 -0.04 1.64 1.57 1whfA9 LEU 18 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.75 1whfA9 LEU 18 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1whfA9 ALA 21 H -0.05 0.18 0.18 -0.55 8.40 8.17 1whfA9 ALA 21 HA -0.23 -0.07 0.25 -0.75 4.34 3.53 1whfA9 ALA 21 HB3 -0.07 -0.05 0.13 -0.04 1.41 1.38 1whfA9 CYS 22 H 0.01 0.19 0.12 -0.55 8.50 8.28 1whfA9 CYS 22 HA 0.09 0.22 0.91 -0.75 4.58 5.04 1whfA9 CYS 22 HB2 0.36 -0.30 0.09 -0.04 2.97 3.08 1whfA9 CYS 22 HB3 0.29 0.04 -0.00 -0.04 2.97 3.25 1whfA9 SER 23 H 0.31 0.07 0.15 -0.55 8.46 8.45 1whfA9 SER 23 HA 0.08 0.31 0.89 -0.75 4.49 5.01 1whfA9 SER 23 HB2 0.26 0.05 -0.04 -0.04 3.95 4.18 1whfA9 SER 23 HB3 0.20 -0.05 0.05 -0.04 3.93 4.09 1whfA9 LEU 24 H 0.20 0.03 -0.10 -0.55 8.37 7.95 1whfA9 LEU 24 HA -0.06 0.05 0.13 -0.75 4.35 3.72 1whfA9 LEU 24 HB2 -0.11 0.42 0.29 -0.04 1.64 2.20 1whfA9 LEU 24 HB3 -0.26 -0.01 0.13 -0.04 1.64 1.46 1whfA9 LEU 24 HG -0.37 0.04 -0.08 -0.04 1.64 1.19 1whfA9 LEU 24 HD13 -1.37 -0.01 -0.05 -0.04 0.93 -0.54 1whfA9 LEU 24 HD23 -0.12 0.03 -0.43 -0.04 0.89 0.32 1whfA9 ALA 27 H 0.23 0.05 0.08 -0.55 8.40 8.21 1whfA9 ALA 27 HA -0.19 0.02 0.27 -0.75 4.34 3.68 1whfA9 ALA 27 HB3 0.44 -0.01 -0.32 -0.04 1.41 1.47 1whfA9 ARG 28 H 0.22 0.31 1.10 -0.55 8.46 9.54 1whfA9 ARG 28 HA 0.23 0.16 0.32 -0.75 4.34 4.30 1whfA9 ARG 28 HB2 0.14 0.09 0.15 -0.04 1.90 2.25 1whfA9 ARG 28 HB3 0.08 0.00 0.11 -0.04 1.80 1.96 1whfA9 ARG 28 HG2 0.20 0.04 0.11 -0.04 1.67 1.98 1whfA9 ARG 28 HG3 0.29 0.05 0.10 -0.04 1.67 2.07 1whfA9 ARG 28 HD2 0.08 -0.01 0.04 -0.04 3.22 3.29 1whfA9 ARG 28 HD3 0.10 -0.01 0.04 -0.04 3.22 3.31 1whfA9 VAL 30 H -0.33 0.32 -0.19 -0.55 8.24 7.49 1whfA9 VAL 30 HA -0.24 -0.11 0.35 -0.75 4.13 3.37 1whfA9 VAL 30 HB -0.49 -0.09 0.16 -0.04 2.12 1.65 1whfA9 VAL 30 HG13 -2.11 -0.00 -0.06 -0.04 0.97 -1.24 1whfA9 VAL 30 HG23 -0.25 -0.01 0.11 -0.04 0.95 0.75 1whfA9 PHE 31 H -0.51 0.46 -0.55 -0.55 8.34 7.19 1whfA9 PHE 31 HA -0.06 0.22 0.85 -0.75 4.62 4.87 1whfA9 PHE 31 HB2 -0.12 -0.15 -0.26 -0.04 3.15 2.58 1whfA9 PHE 31 HB3 -0.09 0.04 -0.08 -0.04 3.06 2.90 1whfA9 PHE 31 HD2 -0.16 0.01 -0.06 -0.04 7.28 7.03 1whfA9 PHE 31 HE2 -0.31 -0.18 -0.20 -0.04 7.38 6.65 1whfA9 PHE 31 HZ -1.53 -0.06 -0.08 -0.04 7.32 5.61 1whfA9 ASP 33 H 0.07 0.11 0.11 -0.55 8.40 8.14 1whfA9 ASP 33 HA -0.01 -0.05 0.36 -0.75 4.63 4.16 1whfA9 ASP 33 HB2 -0.16 0.08 -0.20 -0.04 2.71 2.38 1whfA9 ASP 33 HB3 -0.12 -0.29 0.00 -0.04 2.70 2.26 1whfA9 ALA 34 H -0.02 0.17 0.13 -0.55 8.40 8.14 1whfA9 ALA 34 HA -0.00 0.21 0.51 -0.75 4.34 4.31 1whfA9 ALA 34 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1whfA9 GLN 36 H -0.11 0.11 -0.07 -0.55 8.47 7.86 1whfA9 GLN 36 HA -0.17 -0.10 0.23 -0.75 4.36 3.57 1whfA9 GLN 36 HB2 -0.38 0.03 -0.10 -0.04 2.15 1.66 1whfA9 GLN 36 HB3 -0.46 0.01 -0.10 -0.04 2.02 1.43 1whfA9 GLN 36 HG2 -0.12 -0.04 0.03 -0.04 2.40 2.22 1whfA9 GLN 36 HG3 -0.15 0.03 -0.02 -0.04 2.39 2.20 1whfA9 GLN 36 HE21 -0.13 -0.01 -0.05 -0.04 6.97 6.74 1whfA9 GLN 36 HE22 -0.14 0.02 -0.07 -0.04 7.69 7.45 1whfA9 THR 37 H -0.17 0.26 -0.84 -0.55 8.28 6.98 1whfA9 THR 37 HA -0.25 0.02 0.27 -0.75 4.39 3.68 1whfA9 THR 37 HB 0.09 -0.04 0.02 -0.04 4.32 4.35 1whfA9 THR 37 HG23 0.06 -0.01 0.13 -0.04 1.22 1.35 1whfA9 ASP 38 H -0.00 0.26 -0.09 -0.55 8.40 8.02 1whfA9 ASP 38 HA 0.23 0.11 0.50 -0.75 4.63 4.71 1whfA9 ASP 38 HB2 0.09 0.05 0.09 -0.04 2.71 2.90 1whfA9 ASP 38 HB3 0.04 0.08 0.15 -0.04 2.70 2.93 1whfA9 PHE 40 H -0.14 0.17 0.03 -0.55 8.34 7.85 1whfA9 PHE 40 HA -0.57 -0.17 0.25 -0.75 4.62 3.38 1whfA9 PHE 40 HB2 -0.75 -0.22 -0.02 -0.04 3.15 2.12 1whfA9 PHE 40 HB3 -1.08 0.16 -0.25 -0.04 3.06 1.84 1whfA9 PHE 40 HD2 -1.15 0.02 -0.27 -0.04 7.28 5.84 1whfA9 PHE 40 HE2 -0.13 -0.06 -0.08 -0.04 7.38 7.08 1whfA9 PHE 40 HZ 0.10 -0.13 -0.06 -0.04 7.32 7.18 1whfA9 TRP 41 H -0.04 0.40 -0.82 -0.55 7.97 6.97 1whfA9 TRP 41 HA 0.33 0.04 0.60 -0.75 4.62 4.84 1whfA9 TRP 41 HB2 0.09 -0.01 0.33 -0.04 3.23 3.59 1whfA9 TRP 41 HB3 0.12 -0.06 0.05 -0.04 3.23 3.30 1whfA9 TRP 41 HD1 0.04 0.01 0.07 -0.04 7.22 7.30 1whfA9 TRP 41 HE1 0.02 -0.05 -0.00 -0.04 10.20 10.12 1whfA9 TRP 41 HE3 0.46 0.07 -0.04 -0.04 7.59 8.04 1whfA9 TRP 41 HZ2 0.07 -0.00 -0.17 -0.04 7.44 7.30 1whfA9 TRP 41 HZ3 0.44 0.02 -0.13 -0.04 7.13 7.42 1whfA9 TRP 41 HH2 0.21 -0.18 -0.18 -0.04 7.19 7.00 1whfA9 SER 42 H 0.30 0.32 0.23 -0.55 8.46 8.76 1whfA9 SER 42 HA 0.16 0.05 0.39 -0.75 4.49 4.33 1whfA9 SER 42 HB2 0.10 0.02 0.12 -0.04 3.95 4.15 1whfA9 SER 42 HB3 0.11 -0.00 0.20 -0.04 3.93 4.20 1whfA9 LYS 43 H 0.07 0.11 -0.21 -0.55 8.42 7.83 1whfA9 LYS 43 HA 0.06 0.12 0.45 -0.75 4.32 4.19 1whfA9 LYS 43 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 1whfA9 LYS 43 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 1whfA9 LYS 43 HG2 -0.01 -0.04 -0.23 -0.04 1.46 1.14 1whfA9 LYS 43 HG3 -0.05 0.06 -0.40 -0.04 1.46 1.03 1whfA9 LYS 43 HD2 -0.07 -0.06 -0.13 -0.04 1.69 1.39 1whfA9 LYS 43 HD3 -0.03 0.05 -0.10 -0.04 1.68 1.56 1whfA9 LYS 43 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1whfA9 LYS 43 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1whfA9 TYR 44 H 0.22 0.67 -1.13 -0.55 8.29 7.51 1whfA9 TYR 44 HA -0.08 -0.02 0.48 -0.75 4.56 4.18 1whfA9 TYR 44 HB2 0.14 0.29 0.33 -0.04 3.06 3.78 1whfA9 TYR 44 HB3 0.14 -0.04 0.17 -0.04 2.98 3.21 1whfA9 TYR 44 HD2 0.19 -0.15 0.09 -0.04 7.15 7.25 1whfA9 TYR 44 HE2 0.07 -0.19 -0.08 -0.04 6.85 6.62 1whfA9 LYS 45 H 0.11 0.18 -0.93 -0.55 8.42 7.22 1whfA9 LYS 45 HA 0.02 0.14 0.64 -0.75 4.32 4.37 1whfA9 LYS 45 HB2 0.02 0.00 0.18 -0.04 1.87 2.03 1whfA9 LYS 45 HB3 0.04 0.04 0.05 -0.04 1.79 1.88 1whfA9 LYS 45 HG2 0.05 0.05 -0.17 -0.04 1.46 1.35 1whfA9 LYS 45 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 1whfA9 LYS 45 HD2 0.05 0.07 0.02 -0.04 1.69 1.80 1whfA9 LYS 45 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1whfA9 LYS 45 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1whfA9 LYS 45 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 1whfA9 ASP 46 H 0.16 0.15 -0.80 -0.55 8.40 7.36 1whfA9 ASP 46 HA 0.01 0.28 0.81 -0.75 4.63 4.98 1whfA9 ASP 46 HB2 0.03 0.12 -0.03 -0.04 2.71 2.78 1whfA9 ASP 46 HB3 0.00 -0.21 -0.02 -0.04 2.70 2.44 1whfA9 GLY 47 H 0.02 0.27 -0.09 -0.55 8.43 8.09 1whfA9 GLY 47 HA2 -0.06 0.09 0.32 -0.51 4.01 3.84 1whfA9 GLY 47 HA3 -0.04 0.15 0.42 -0.51 4.01 4.04 1whfA9 ASP 48 H 0.21 0.05 -0.41 -0.55 8.40 7.70 1whfA9 ASP 48 HA -0.03 0.02 0.28 -0.75 4.63 4.14 1whfA9 ASP 48 HB2 0.06 -0.06 0.10 -0.04 2.71 2.77 1whfA9 ASP 48 HB3 0.14 0.06 -0.45 -0.04 2.70 2.41 1whfA9 GLN 49 H -0.07 0.37 -0.54 -0.55 8.47 7.68 1whfA9 GLN 49 HA -0.31 0.10 0.28 -0.75 4.36 3.67 1whfA9 GLN 49 HB2 -0.05 0.19 0.08 -0.04 2.15 2.32 1whfA9 GLN 49 HB3 0.06 -0.07 -0.25 -0.04 2.02 1.71 1whfA9 GLN 49 HG2 -0.05 -0.24 -0.24 -0.04 2.40 1.83 1whfA9 GLN 49 HG3 0.05 0.20 -0.15 -0.04 2.39 2.44 1whfA9 GLN 49 HE21 0.04 0.27 -0.20 -0.04 6.97 7.04 1whfA9 GLN 49 HE22 0.10 -0.06 -0.01 -0.04 7.69 7.68 1whfA9 CYS 50 H -0.15 0.08 -0.99 -0.55 8.50 6.89 1whfA9 CYS 50 HA -0.28 0.20 0.80 -0.75 4.58 4.55 1whfA9 CYS 50 HB2 -0.05 0.08 -0.08 -0.04 2.97 2.88 1whfA9 CYS 50 HB3 -0.06 -0.04 -0.03 -0.04 2.97 2.79 1whfA9 GLU 51 H -0.10 0.10 -0.10 -0.55 8.60 7.95 1whfA9 GLU 51 HA -0.04 -0.04 0.39 -0.75 4.29 3.84 1whfA9 GLU 51 HB2 -0.04 0.19 0.28 -0.04 2.09 2.48 1whfA9 GLU 51 HB3 -0.06 -0.04 0.14 -0.04 1.99 1.99 1whfA9 GLU 51 HG2 -0.03 0.05 -0.26 -0.04 2.34 2.06 1whfA9 GLU 51 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 1whfA9 GLY 52 H -0.01 0.08 0.17 -0.55 8.43 8.13 1whfA9 GLY 52 HA2 0.01 -0.05 0.32 -0.51 4.01 3.79 1whfA9 GLY 52 HA3 -0.01 0.19 0.67 -0.51 4.01 4.35 1whfA9 HIS 53 H 0.02 0.35 -0.15 -0.55 8.41 8.08 1whfA9 HIS 53 HA -0.01 -0.04 0.33 -0.75 4.63 4.17 1whfA9 HIS 53 HB2 -0.01 -0.14 -0.15 -0.04 3.26 2.93 1whfA9 HIS 53 HB3 -0.00 0.21 0.22 -0.04 3.20 3.58 1whfA9 HIS 53 HD2 -0.00 -0.06 -0.02 -0.04 6.97 6.84 1whfA9 HIS 53 HE1 -0.00 -0.07 -0.35 -0.04 7.75 7.28 1whfA9 PRO 54 HA 0.10 0.05 0.28 -0.51 4.44 4.36 1whfA9 PRO 54 HB2 0.37 -0.05 -0.05 -0.04 2.28 2.50 1whfA9 PRO 54 HB3 0.20 0.00 0.04 -0.04 2.02 2.23 1whfA9 PRO 54 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.03 1whfA9 PRO 54 HG3 -0.37 0.19 0.00 -0.04 2.03 1.82 1whfA9 PRO 54 HD2 0.00 -0.01 0.19 -0.04 3.68 3.83 1whfA9 PRO 54 HD3 -0.04 0.24 -0.19 -0.04 3.65 3.62 1whfA9 CYS 55 H 0.22 0.01 -0.22 -0.55 8.50 7.97 1whfA9 CYS 55 HA 0.10 -0.02 0.49 -0.75 4.58 4.41 1whfA9 CYS 55 HB2 0.18 0.09 -0.19 -0.04 2.97 3.02 1whfA9 CYS 55 HB3 0.10 -0.05 0.11 -0.04 2.97 3.09 1whfA9 LEU 56 H 0.07 0.25 0.22 -0.55 8.37 8.36 1whfA9 LEU 56 HA -0.09 0.13 0.70 -0.75 4.35 4.33 1whfA9 LEU 56 HB2 -0.03 0.03 0.01 -0.04 1.64 1.60 1whfA9 LEU 56 HB3 -0.03 -0.13 0.08 -0.04 1.64 1.52 1whfA9 LEU 56 HG -0.04 0.14 -0.19 -0.04 1.64 1.50 1whfA9 LEU 56 HD13 -0.04 -0.03 0.03 -0.04 0.93 0.85 1whfA9 LEU 56 HD23 -0.20 0.05 0.17 -0.04 0.89 0.86 1whfA9 ASN 57 H 0.01 0.13 0.12 -0.55 8.53 8.24 1whfA9 ASN 57 HA 0.14 -0.02 0.35 -0.75 4.76 4.47 1whfA9 ASN 57 HB2 0.19 0.02 -0.22 -0.04 2.88 2.83 1whfA9 ASN 57 HB3 0.37 -0.10 0.22 -0.04 2.79 3.24 1whfA9 ASN 57 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 1whfA9 ASN 57 HD22 -0.12 0.14 -0.05 -0.04 7.74 7.67 1whfA9 GLN 58 H 0.11 0.06 -0.12 -0.55 8.47 7.97 1whfA9 GLN 58 HA 0.05 0.01 0.22 -0.75 4.36 3.88 1whfA9 GLN 58 HB2 -0.13 0.06 0.06 -0.04 2.15 2.10 1whfA9 GLN 58 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1whfA9 GLN 58 HG2 0.12 0.00 -0.05 -0.04 2.40 2.43 1whfA9 GLN 58 HG3 0.31 -0.16 -0.61 -0.04 2.39 1.89 1whfA9 GLN 58 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 1whfA9 GLN 58 HE22 0.15 -0.01 -0.03 -0.04 7.69 7.76 1whfA9 GLY 59 H 0.10 0.08 -0.81 -0.55 8.43 7.25 1whfA9 GLY 59 HA2 -0.16 -0.18 0.63 -0.51 4.01 3.78 1whfA9 GLY 59 HA3 0.03 0.10 0.38 -0.51 4.01 4.00 1whfA9 HIS 60 H 0.01 0.05 -0.04 -0.55 8.41 7.89 1whfA9 HIS 60 HA -0.07 0.13 0.46 -0.75 4.63 4.40 1whfA9 HIS 60 HB2 -0.07 -0.05 -0.02 -0.04 3.26 3.09 1whfA9 HIS 60 HB3 -0.04 0.02 -0.15 -0.04 3.20 2.99 1whfA9 HIS 60 HD2 -0.05 -0.04 0.07 -0.04 6.97 6.90 1whfA9 HIS 60 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 1whfA9 CYS 61 H 0.22 0.17 0.09 -0.55 8.50 8.43 1whfA9 CYS 61 HA 0.08 0.08 0.81 -0.75 4.58 4.80 1whfA9 CYS 61 HB2 -0.01 0.04 -0.15 -0.04 2.97 2.80 1whfA9 CYS 61 HB3 -0.02 -0.05 0.06 -0.04 2.97 2.93 1whfA9 LYS 62 H 0.07 0.42 -0.03 -0.55 8.42 8.32 1whfA9 LYS 62 HA 0.00 0.19 0.78 -0.75 4.32 4.54 1whfA9 LYS 62 HB2 0.01 0.19 0.27 -0.04 1.87 2.30 1whfA9 LYS 62 HB3 -0.00 -0.06 0.16 -0.04 1.79 1.84 1whfA9 LYS 62 HG2 -0.05 -0.05 -0.02 -0.04 1.46 1.31 1whfA9 LYS 62 HG3 -0.06 -0.02 -0.31 -0.04 1.46 1.03 1whfA9 LYS 62 HD2 -0.02 -0.09 -0.27 -0.04 1.69 1.26 1whfA9 LYS 62 HD3 -0.01 0.17 0.00 -0.04 1.68 1.80 1whfA9 LYS 62 HE2 -0.07 -0.05 -0.07 -0.04 2.99 2.76 1whfA9 LYS 62 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 1whfA9 GLY 64 H -0.05 0.02 0.17 -0.55 8.43 8.03 1whfA9 GLY 64 HA2 -0.06 -0.09 0.20 -0.51 4.01 3.55 1whfA9 GLY 64 HA3 -0.03 -0.06 0.20 -0.51 4.01 3.62 1whfA9 ILE 65 H -0.19 0.04 0.09 -0.55 8.25 7.65 1whfA9 ILE 65 HA -0.24 0.02 0.31 -0.75 4.18 3.52 1whfA9 ILE 65 HB -0.17 0.01 -0.21 -0.04 1.89 1.47 1whfA9 ILE 65 HG12 -0.48 -0.08 -0.03 -0.04 1.49 0.85 1whfA9 ILE 65 HG13 -0.39 0.05 0.02 -0.04 1.21 0.85 1whfA9 ILE 65 HG23 -0.13 0.00 -0.10 -0.04 0.93 0.66 1whfA9 ILE 65 HD13 -0.79 0.05 0.04 -0.04 0.88 0.13 1whfA9 GLY 66 H -0.08 0.14 0.38 -0.55 8.43 8.32 1whfA9 GLY 66 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 1whfA9 GLY 66 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.78 1whfA9 ASP 67 H 0.00 0.13 -0.99 -0.55 8.40 6.99 1whfA9 ASP 67 HA 0.21 0.12 0.32 -0.75 4.63 4.53 1whfA9 ASP 67 HB2 -0.07 -0.01 0.17 -0.04 2.71 2.76 1whfA9 ASP 67 HB3 -0.00 0.18 -0.24 -0.04 2.70 2.59 1whfA9 TYR 68 H -0.26 0.24 0.06 -0.55 8.29 7.78 1whfA9 TYR 68 HA -0.03 -0.02 0.06 -0.75 4.56 3.82 1whfA9 TYR 68 HB2 -0.02 0.30 -0.08 -0.04 3.06 3.22 1whfA9 TYR 68 HB3 -0.03 0.01 -0.08 -0.04 2.98 2.85 1whfA9 TYR 68 HD2 -0.01 -0.17 -0.24 -0.04 7.15 6.68 1whfA9 TYR 68 HE2 0.00 -0.05 0.02 -0.04 6.85 6.78 1whfA9 THR 69 H 0.02 0.05 0.05 -0.55 8.28 7.85 1whfA9 THR 69 HA -0.13 0.16 0.89 -0.75 4.39 4.55 1whfA9 THR 69 HB -0.04 0.09 0.06 -0.04 4.32 4.39 1whfA9 THR 69 HG23 -0.06 0.01 -0.13 -0.04 1.22 1.00 1whfA9 CYS 70 H -0.05 0.15 0.12 -0.55 8.50 8.17 1whfA9 CYS 70 HA 0.07 0.02 0.57 -0.75 4.58 4.48 1whfA9 CYS 70 HB2 0.01 0.04 0.14 -0.04 2.97 3.12 1whfA9 CYS 70 HB3 0.05 -0.04 0.22 -0.04 2.97 3.16 1whfA9 THR 71 H 0.05 0.44 0.20 -0.55 8.28 8.42 1whfA9 THR 71 HA 0.01 0.09 0.50 -0.75 4.39 4.24 1whfA9 THR 71 HB 0.10 -0.16 -0.11 -0.04 4.32 4.10 1whfA9 THR 71 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.18 1whfA9 CYS 72 H 0.01 0.21 0.10 -0.55 8.50 8.27 1whfA9 CYS 72 HA -0.03 0.22 1.00 -0.75 4.58 5.02 1whfA9 CYS 72 HB2 0.07 -0.01 0.06 -0.04 2.97 3.05 1whfA9 CYS 72 HB3 0.19 -0.04 -0.15 -0.04 2.97 2.93 1whfA9 ALA 73 H -0.59 0.28 0.08 -0.55 8.40 7.62 1whfA9 ALA 73 HA -0.21 0.02 0.31 -0.75 4.34 3.70 1whfA9 ALA 73 HB3 -1.06 0.08 0.02 -0.04 1.41 0.41 1whfA9 GLU 74 H -0.02 0.15 0.11 -0.55 8.60 8.29 1whfA9 GLU 74 HA 0.12 0.08 0.68 -0.75 4.29 4.40 1whfA9 GLU 74 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 1whfA9 GLU 74 HB3 0.07 0.00 0.24 -0.04 1.99 2.26 1whfA9 GLU 74 HG2 0.08 0.00 -0.04 -0.04 2.34 2.34 1whfA9 GLU 74 HG3 0.08 -0.00 -0.09 -0.04 2.34 2.29 1whfA9 GLY 75 H 0.23 0.24 0.30 -0.55 8.43 8.66 1whfA9 GLY 75 HA2 0.07 -0.02 0.24 -0.51 4.01 3.78 1whfA9 GLY 75 HA3 0.10 0.24 0.82 -0.51 4.01 4.65 1whfA9 PHE 76 H 0.38 0.24 0.13 -0.55 8.34 8.55 1whfA9 PHE 76 HA 0.02 0.30 1.07 -0.75 4.62 5.26 1whfA9 PHE 76 HB2 0.01 0.07 -0.14 -0.04 3.15 3.04 1whfA9 PHE 76 HB3 -0.01 0.10 0.13 -0.04 3.06 3.23 1whfA9 PHE 76 HD2 0.00 -0.02 -0.53 -0.04 7.28 6.69 1whfA9 PHE 76 HE2 0.00 -0.03 -0.30 -0.04 7.38 7.02 1whfA9 PHE 76 HZ 0.00 -0.05 -0.11 -0.04 7.32 7.12 1whfA9 GLU 77 H 0.04 0.64 0.01 -0.55 8.60 8.75 1whfA9 GLU 77 HA 0.06 0.15 0.55 -0.75 4.29 4.29 1whfA9 GLU 77 HB2 0.21 -0.03 -0.11 -0.04 2.09 2.12 1whfA9 GLU 77 HB3 0.11 0.12 -0.07 -0.04 1.99 2.11 1whfA9 GLU 77 HG2 0.08 -0.15 -0.71 -0.04 2.34 1.52 1whfA9 GLU 77 HG3 0.17 -0.04 -0.55 -0.04 2.34 1.88 1whfA9 GLY 78 H -0.00 0.20 0.07 -0.55 8.43 8.15 1whfA9 GLY 78 HA2 -0.13 0.10 0.33 -0.51 4.01 3.79 1whfA9 GLY 78 HA3 -0.79 0.10 0.81 -0.51 4.01 3.62 1whfA9 LYS 79 H -0.11 0.20 0.15 -0.55 8.42 8.10 1whfA9 LYS 79 HA -0.03 0.11 0.41 -0.75 4.32 4.05 1whfA9 LYS 79 HB2 -0.02 -0.03 0.17 -0.04 1.87 1.96 1whfA9 LYS 79 HB3 -0.03 0.08 0.02 -0.04 1.79 1.81 1whfA9 LYS 79 HG2 -0.02 0.05 0.02 -0.04 1.46 1.48 1whfA9 LYS 79 HG3 -0.03 0.03 0.11 -0.04 1.46 1.54 1whfA9 LYS 79 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.62 1whfA9 LYS 79 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 1whfA9 LYS 79 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1whfA9 LYS 79 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 1whfA9 ASN 80 H -0.14 -0.07 -0.30 -0.55 8.53 7.48 1whfA9 ASN 80 HA -0.00 0.26 0.80 -0.75 4.76 5.06 1whfA9 ASN 80 HB2 -0.05 -0.06 0.04 -0.04 2.88 2.77 1whfA9 ASN 80 HB3 0.02 0.23 0.16 -0.04 2.79 3.16 1whfA9 ASN 80 HD21 -0.05 -0.05 -0.00 -0.04 7.03 6.89 1whfA9 ASN 80 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1whfA9 CYS 81 H -0.11 0.36 -0.71 -0.55 8.50 7.49 1whfA9 CYS 81 HA -0.05 -0.11 -0.03 -0.75 4.58 3.63 1whfA9 CYS 81 HB2 0.10 0.44 0.01 -0.04 2.97 3.48 1whfA9 CYS 81 HB3 0.27 -0.09 0.17 -0.04 2.97 3.27 1whfA9 GLU 82 H -0.30 -0.28 -0.70 -0.55 8.60 6.77 1whfA9 GLU 82 HA -0.11 0.02 0.27 -0.75 4.29 3.71 1whfA9 GLU 82 HB2 -0.31 -0.11 0.07 -0.04 2.09 1.71 1whfA9 GLU 82 HB3 -1.24 -0.07 0.03 -0.04 1.99 0.67 1whfA9 GLU 82 HG2 0.19 0.03 -0.11 -0.04 2.34 2.41 1whfA9 GLU 82 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 1whfA9 PHE 83 H -0.99 0.17 -0.42 -0.55 8.34 6.55 1whfA9 PHE 83 HA -0.04 0.17 0.76 -0.75 4.62 4.76 1whfA9 PHE 83 HB2 -0.03 -0.04 -0.11 -0.04 3.15 2.94 1whfA9 PHE 83 HB3 -0.03 0.04 0.07 -0.04 3.06 3.10 1whfA9 PHE 83 HD2 -0.00 0.06 -0.33 -0.04 7.28 6.96 1whfA9 PHE 83 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 1whfA9 PHE 83 HZ 0.01 0.00 -0.01 -0.04 7.32 7.27 1whfA9 SER 84 H 0.14 0.17 0.07 -0.55 8.46 8.29 1whfA9 SER 84 HA -0.22 0.07 0.88 -0.75 4.49 4.46 1whfA9 SER 84 HB2 -0.49 0.16 0.19 -0.04 3.95 3.77 1whfA9 SER 84 HB3 -0.20 -0.02 -0.15 -0.04 3.93 3.52 1whfA9 THR 85 H -0.02 0.15 -0.69 -0.55 8.28 7.17 1whfA9 THR 85 HA 0.03 0.07 0.34 -0.75 4.39 4.07 1whfA9 THR 85 HB 0.04 0.01 0.04 -0.04 4.32 4.36 1whfA9 THR 85 HG23 0.07 -0.00 -0.25 -0.04 1.22 1.00 1whfA9 ARG 86 H -0.08 0.22 -0.46 -0.55 8.46 7.59 1whfA9 ARG 86 HA -0.01 0.04 0.15 -0.75 4.34 3.76 1whfA9 ARG 86 HB2 -0.12 0.07 0.06 -0.04 1.90 1.88 1whfA9 ARG 86 HB3 -0.05 0.01 0.03 -0.04 1.80 1.75 1whfA9 ARG 86 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1whfA9 ARG 86 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 1whfA9 ARG 86 HD2 -0.06 0.06 0.09 -0.04 3.22 3.26 1whfA9 ARG 86 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15