============================================================================= 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 12.778 0.679 -11.112 -99.200 -91.000 PHE 22 1.000 8.947 -0.459 2.887 -99.200 -91.000 PHE 28 1.000 7.055 -3.358 4.017 -99.200 -91.000 TRP 29 1.040 11.404 -7.513 3.733 -99.200 -91.000 TRP6 29 1.020 10.073 -6.673 1.921 -99.200 -91.000 TYR 32 0.840 3.890 -8.864 2.191 -99.200 -91.000 HIS 41 0.900 -8.353 -6.468 -5.301 -99.200 -91.000 HIS 48 0.900 -7.038 7.871 -2.295 -99.200 -91.000 TYR 55 0.840 -7.185 -2.849 5.699 -99.200 -91.000 PHE 63 1.000 -17.207 7.246 -5.174 -99.200 -91.000 PHE 70 1.000 -23.843 0.506 0.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whfA6 ALA 1 HA -0.01 -0.07 0.13 -0.75 4.34 3.64 1whfA6 ALA 1 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 1whfA6 ASN 2 H -0.07 0.09 0.04 -0.55 8.53 8.04 1whfA6 ASN 2 HA -0.10 -0.10 0.38 -0.75 4.76 4.18 1whfA6 ASN 2 HB2 -0.02 0.30 -0.20 -0.04 2.88 2.91 1whfA6 ASN 2 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.74 1whfA6 ASN 2 HD21 -0.06 -0.06 0.05 -0.04 7.03 6.92 1whfA6 ASN 2 HD22 -0.05 0.00 -0.00 -0.04 7.74 7.65 1whfA6 SER 3 H -0.00 0.06 0.12 -0.55 8.46 8.09 1whfA6 SER 3 HA 0.09 -0.11 0.34 -0.75 4.49 4.06 1whfA6 SER 3 HB2 0.04 0.10 0.10 -0.04 3.95 4.15 1whfA6 SER 3 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1whfA6 PHE 4 H 0.38 -0.04 -0.46 -0.55 8.34 7.67 1whfA6 PHE 4 HA -0.01 0.23 0.41 -0.75 4.62 4.51 1whfA6 PHE 4 HB2 -0.00 0.02 0.08 -0.04 3.15 3.21 1whfA6 PHE 4 HB3 -0.00 0.05 -0.09 -0.04 3.06 2.98 1whfA6 PHE 4 HD2 0.00 -0.09 -0.08 -0.04 7.28 7.07 1whfA6 PHE 4 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1whfA6 PHE 4 HZ 0.01 0.00 -0.04 -0.04 7.32 7.26 1whfA6 LEU 5 H 0.26 0.01 -0.74 -0.55 8.37 7.35 1whfA6 LEU 5 HA -0.40 0.14 0.26 -0.75 4.35 3.59 1whfA6 LEU 5 HB2 0.03 -0.07 -0.19 -0.04 1.64 1.36 1whfA6 LEU 5 HB3 -0.03 0.12 0.10 -0.04 1.64 1.78 1whfA6 LEU 5 HG 0.26 -0.12 -0.04 -0.04 1.64 1.70 1whfA6 LEU 5 HD13 0.08 0.06 0.02 -0.04 0.93 1.05 1whfA6 LEU 5 HD23 -0.04 0.05 0.01 -0.04 0.89 0.87 1whfA6 VAL 8 H 0.02 0.01 -0.17 -0.55 8.24 7.56 1whfA6 VAL 8 HA -0.00 -0.13 0.50 -0.75 4.13 3.74 1whfA6 VAL 8 HB -0.01 -0.27 -0.07 -0.04 2.12 1.73 1whfA6 VAL 8 HG13 -0.00 0.11 -0.10 -0.04 0.97 0.93 1whfA6 VAL 8 HG23 0.05 0.01 -0.13 -0.04 0.95 0.83 1whfA6 LYS 9 H -0.00 0.12 0.13 -0.55 8.42 8.11 1whfA6 LYS 9 HA 0.00 0.10 0.38 -0.75 4.32 4.05 1whfA6 LYS 9 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.90 1whfA6 LYS 9 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.73 1whfA6 LYS 9 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 1whfA6 LYS 9 HG3 -0.00 0.03 0.09 -0.04 1.46 1.53 1whfA6 LYS 9 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 1whfA6 LYS 9 HD3 0.00 -0.04 0.09 -0.04 1.68 1.69 1whfA6 LYS 9 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1whfA6 LYS 9 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 1whfA6 GLN 10 H -0.02 -0.16 -0.90 -0.55 8.47 6.85 1whfA6 GLN 10 HA -0.04 0.05 0.33 -0.75 4.36 3.94 1whfA6 GLN 10 HB2 -0.05 -0.04 0.13 -0.04 2.15 2.14 1whfA6 GLN 10 HB3 -0.04 0.16 0.37 -0.04 2.02 2.47 1whfA6 GLN 10 HG2 -0.02 0.18 -0.66 -0.04 2.40 1.86 1whfA6 GLN 10 HG3 -0.02 -0.13 -0.30 -0.04 2.39 1.90 1whfA6 GLN 10 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 1whfA6 GLN 10 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.59 1whfA6 GLY 11 H -0.05 0.14 -0.01 -0.55 8.43 7.96 1whfA6 GLY 11 HA2 -0.05 0.25 0.81 -0.51 4.01 4.51 1whfA6 GLY 11 HA3 -0.04 -0.07 0.32 -0.51 4.01 3.72 1whfA6 ASN 12 H -0.03 0.09 0.09 -0.55 8.53 8.13 1whfA6 ASN 12 HA 0.02 -0.01 0.34 -0.75 4.76 4.35 1whfA6 ASN 12 HB2 -0.22 0.21 -0.26 -0.04 2.88 2.56 1whfA6 ASN 12 HB3 -0.26 -0.01 0.03 -0.04 2.79 2.51 1whfA6 ASN 12 HD21 0.03 0.00 -0.04 -0.04 7.03 6.99 1whfA6 ASN 12 HD22 0.08 0.01 -0.06 -0.04 7.74 7.74 1whfA6 LEU 13 H 0.05 0.03 0.02 -0.55 8.37 7.91 1whfA6 LEU 13 HA 0.15 0.28 0.66 -0.75 4.35 4.69 1whfA6 LEU 13 HB2 0.01 -0.06 -0.08 -0.04 1.64 1.47 1whfA6 LEU 13 HB3 0.06 -0.01 0.05 -0.04 1.64 1.69 1whfA6 LEU 13 HG -0.04 -0.02 -0.09 -0.04 1.64 1.45 1whfA6 LEU 13 HD13 -0.09 0.04 0.05 -0.04 0.93 0.88 1whfA6 LEU 13 HD23 -0.17 0.03 -0.69 -0.04 0.89 0.01 1whfA6 ARG 15 H 0.08 0.09 0.04 -0.55 8.46 8.12 1whfA6 ARG 15 HA 0.03 0.11 0.04 -0.75 4.34 3.77 1whfA6 ARG 15 HB2 0.06 -0.09 0.06 -0.04 1.90 1.89 1whfA6 ARG 15 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 1whfA6 ARG 15 HG2 0.01 0.13 0.00 -0.04 1.67 1.77 1whfA6 ARG 15 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 1whfA6 ARG 15 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1whfA6 ARG 15 HD3 0.03 -0.10 0.06 -0.04 3.22 3.17 1whfA6 CYS 17 H 0.17 0.06 0.01 -0.55 8.50 8.18 1whfA6 CYS 17 HA 0.09 -0.04 -0.03 -0.75 4.58 3.85 1whfA6 CYS 17 HB2 0.10 -0.29 -0.11 -0.04 2.97 2.63 1whfA6 CYS 17 HB3 0.09 0.07 0.02 -0.04 2.97 3.12 1whfA6 LEU 18 H 0.10 0.14 -0.16 -0.55 8.37 7.90 1whfA6 LEU 18 HA 0.13 0.35 0.51 -0.75 4.35 4.59 1whfA6 LEU 18 HB2 0.08 -0.05 0.07 -0.04 1.64 1.69 1whfA6 LEU 18 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 1whfA6 LEU 18 HG 0.11 0.10 0.02 -0.04 1.64 1.83 1whfA6 LEU 18 HD13 0.09 0.01 0.07 -0.04 0.93 1.05 1whfA6 LEU 18 HD23 0.24 0.00 -0.08 -0.04 0.89 1.01 1whfA6 ALA 21 H 0.04 0.15 0.03 -0.55 8.40 8.07 1whfA6 ALA 21 HA 0.00 0.03 0.21 -0.75 4.34 3.83 1whfA6 ALA 21 HB3 0.04 -0.03 0.06 -0.04 1.41 1.44 1whfA6 CYS 22 H 0.06 0.09 0.00 -0.55 8.50 8.10 1whfA6 CYS 22 HA 0.08 0.07 0.34 -0.75 4.58 4.31 1whfA6 CYS 22 HB2 0.14 0.02 0.22 -0.04 2.97 3.30 1whfA6 CYS 22 HB3 0.09 -0.03 -0.54 -0.04 2.97 2.45 1whfA6 SER 23 H 0.09 0.03 -0.09 -0.55 8.46 7.94 1whfA6 SER 23 HA 0.10 -0.01 0.40 -0.75 4.49 4.23 1whfA6 SER 23 HB2 0.09 -0.02 0.47 -0.04 3.95 4.45 1whfA6 SER 23 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 1whfA6 LEU 24 H 0.12 0.45 0.11 -0.55 8.37 8.50 1whfA6 LEU 24 HA 0.23 0.09 0.23 -0.75 4.35 4.14 1whfA6 LEU 24 HB2 0.13 0.04 -0.41 -0.04 1.64 1.36 1whfA6 LEU 24 HB3 0.08 -0.01 0.03 -0.04 1.64 1.70 1whfA6 LEU 24 HG 0.14 0.01 -0.04 -0.04 1.64 1.71 1whfA6 LEU 24 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.87 1whfA6 LEU 24 HD23 0.41 0.09 -0.01 -0.04 0.89 1.33 1whfA6 ALA 27 H 0.17 0.16 -0.03 -0.55 8.40 8.16 1whfA6 ALA 27 HA 0.14 0.01 0.05 -0.75 4.34 3.79 1whfA6 ALA 27 HB3 0.51 -0.00 -0.38 -0.04 1.41 1.50 1whfA6 ARG 28 H 0.24 0.17 1.18 -0.55 8.46 9.49 1whfA6 ARG 28 HA 0.24 0.11 0.24 -0.75 4.34 4.19 1whfA6 ARG 28 HB2 0.06 0.01 0.25 -0.04 1.90 2.18 1whfA6 ARG 28 HB3 0.04 0.01 0.16 -0.04 1.80 1.96 1whfA6 ARG 28 HG2 -0.30 0.01 0.10 -0.04 1.67 1.44 1whfA6 ARG 28 HG3 -0.12 0.12 0.12 -0.04 1.67 1.75 1whfA6 ARG 28 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 1whfA6 ARG 28 HD3 -0.12 -0.00 0.05 -0.04 3.22 3.10 1whfA6 VAL 30 H 0.06 0.17 -0.28 -0.55 8.24 7.64 1whfA6 VAL 30 HA -0.15 -0.06 0.23 -0.75 4.13 3.40 1whfA6 VAL 30 HB -0.14 -0.11 0.01 -0.04 2.12 1.84 1whfA6 VAL 30 HG13 -1.13 0.07 -0.14 -0.04 0.97 -0.27 1whfA6 VAL 30 HG23 -0.19 0.05 0.05 -0.04 0.95 0.82 1whfA6 PHE 31 H 0.00 0.29 0.22 -0.55 8.34 8.30 1whfA6 PHE 31 HA -0.18 0.22 0.73 -0.75 4.62 4.63 1whfA6 PHE 31 HB2 -0.50 0.12 0.02 -0.04 3.15 2.74 1whfA6 PHE 31 HB3 -0.39 -0.14 -0.18 -0.04 3.06 2.31 1whfA6 PHE 31 HD2 -0.49 0.16 -0.07 -0.04 7.28 6.84 1whfA6 PHE 31 HE2 -0.24 -0.17 -0.16 -0.04 7.38 6.78 1whfA6 PHE 31 HZ 0.04 -0.18 -0.38 -0.04 7.32 6.76 1whfA6 ASP 33 H 0.02 0.14 0.10 -0.55 8.40 8.11 1whfA6 ASP 33 HA 0.00 -0.06 0.36 -0.75 4.63 4.18 1whfA6 ASP 33 HB2 0.01 0.08 -0.21 -0.04 2.71 2.54 1whfA6 ASP 33 HB3 -0.03 -0.33 -0.05 -0.04 2.70 2.26 1whfA6 ALA 34 H 0.00 0.15 0.14 -0.55 8.40 8.14 1whfA6 ALA 34 HA 0.02 0.22 0.52 -0.75 4.34 4.34 1whfA6 ALA 34 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1whfA6 GLN 36 H -0.04 0.10 -0.07 -0.55 8.47 7.91 1whfA6 GLN 36 HA -0.10 -0.11 0.25 -0.75 4.36 3.64 1whfA6 GLN 36 HB2 -0.14 0.06 -0.17 -0.04 2.15 1.86 1whfA6 GLN 36 HB3 -0.26 0.03 -0.06 -0.04 2.02 1.68 1whfA6 GLN 36 HG2 -0.04 -0.01 0.05 -0.04 2.40 2.36 1whfA6 GLN 36 HG3 -0.03 -0.07 0.05 -0.04 2.39 2.30 1whfA6 GLN 36 HE21 0.02 -0.03 0.03 -0.04 6.97 6.95 1whfA6 GLN 36 HE22 0.07 0.08 0.03 -0.04 7.69 7.83 1whfA6 THR 37 H -0.07 0.17 -1.09 -0.55 8.28 6.75 1whfA6 THR 37 HA -0.11 0.10 0.33 -0.75 4.39 3.96 1whfA6 THR 37 HB 0.11 -0.08 0.07 -0.04 4.32 4.38 1whfA6 THR 37 HG23 0.10 0.04 0.17 -0.04 1.22 1.49 1whfA6 ASP 38 H 0.02 0.24 -0.05 -0.55 8.40 8.07 1whfA6 ASP 38 HA 0.21 0.11 0.53 -0.75 4.63 4.72 1whfA6 ASP 38 HB2 0.09 0.06 0.09 -0.04 2.71 2.91 1whfA6 ASP 38 HB3 0.04 0.08 0.15 -0.04 2.70 2.93 1whfA6 PHE 40 H -0.13 0.19 0.02 -0.55 8.34 7.86 1whfA6 PHE 40 HA -0.50 -0.18 0.28 -0.75 4.62 3.47 1whfA6 PHE 40 HB2 -0.77 -0.19 0.00 -0.04 3.15 2.15 1whfA6 PHE 40 HB3 -1.43 0.14 -0.20 -0.04 3.06 1.53 1whfA6 PHE 40 HD2 -1.54 -0.01 -0.17 -0.04 7.28 5.52 1whfA6 PHE 40 HE2 -0.70 -0.04 -0.18 -0.04 7.38 6.42 1whfA6 PHE 40 HZ -0.34 -0.11 -0.21 -0.04 7.32 6.63 1whfA6 TRP 41 H -0.25 0.44 -0.42 -0.55 7.97 7.19 1whfA6 TRP 41 HA 0.17 0.01 0.56 -0.75 4.62 4.62 1whfA6 TRP 41 HB2 0.07 -0.08 0.32 -0.04 3.23 3.51 1whfA6 TRP 41 HB3 0.10 -0.08 0.07 -0.04 3.23 3.29 1whfA6 TRP 41 HD1 0.05 -0.09 0.11 -0.04 7.22 7.24 1whfA6 TRP 41 HE1 0.02 0.01 0.11 -0.04 10.20 10.30 1whfA6 TRP 41 HE3 0.26 0.01 -0.09 -0.04 7.59 7.73 1whfA6 TRP 41 HZ2 0.06 0.37 0.13 -0.04 7.44 7.96 1whfA6 TRP 41 HZ3 0.27 -0.05 -0.17 -0.04 7.13 7.14 1whfA6 TRP 41 HH2 0.19 -0.22 -0.70 -0.04 7.19 6.42 1whfA6 SER 42 H 0.26 0.29 0.24 -0.55 8.46 8.70 1whfA6 SER 42 HA 0.14 0.04 0.39 -0.75 4.49 4.31 1whfA6 SER 42 HB2 0.09 0.02 0.11 -0.04 3.95 4.13 1whfA6 SER 42 HB3 0.10 -0.07 0.20 -0.04 3.93 4.11 1whfA6 LYS 43 H 0.05 0.11 -0.29 -0.55 8.42 7.74 1whfA6 LYS 43 HA 0.04 0.11 0.45 -0.75 4.32 4.17 1whfA6 LYS 43 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 1whfA6 LYS 43 HB3 0.01 -0.02 0.01 -0.04 1.79 1.74 1whfA6 LYS 43 HG2 -0.03 -0.05 -0.24 -0.04 1.46 1.11 1whfA6 LYS 43 HG3 -0.06 0.11 -0.40 -0.04 1.46 1.07 1whfA6 LYS 43 HD2 -0.08 -0.05 -0.12 -0.04 1.69 1.40 1whfA6 LYS 43 HD3 -0.06 0.04 -0.08 -0.04 1.68 1.53 1whfA6 LYS 43 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1whfA6 LYS 43 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.83 1whfA6 TYR 44 H 0.19 0.66 -1.08 -0.55 8.29 7.52 1whfA6 TYR 44 HA -0.10 0.01 0.50 -0.75 4.56 4.21 1whfA6 TYR 44 HB2 0.11 0.34 0.37 -0.04 3.06 3.83 1whfA6 TYR 44 HB3 0.10 0.02 0.22 -0.04 2.98 3.28 1whfA6 TYR 44 HD2 0.15 -0.07 0.06 -0.04 7.15 7.25 1whfA6 TYR 44 HE2 0.09 -0.13 -0.16 -0.04 6.85 6.61 1whfA6 LYS 45 H 0.08 0.30 -0.93 -0.55 8.42 7.31 1whfA6 LYS 45 HA -0.06 0.16 0.74 -0.75 4.32 4.40 1whfA6 LYS 45 HB2 -0.01 -0.00 0.20 -0.04 1.87 2.02 1whfA6 LYS 45 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 1whfA6 LYS 45 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 1whfA6 LYS 45 HG3 0.02 0.08 -0.10 -0.04 1.46 1.41 1whfA6 LYS 45 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1whfA6 LYS 45 HD3 0.01 -0.01 0.00 -0.04 1.68 1.63 1whfA6 LYS 45 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1whfA6 LYS 45 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1whfA6 ASP 46 H 0.14 0.11 -0.68 -0.55 8.40 7.41 1whfA6 ASP 46 HA -0.01 0.28 0.84 -0.75 4.63 4.98 1whfA6 ASP 46 HB2 0.01 0.10 -0.07 -0.04 2.71 2.71 1whfA6 ASP 46 HB3 -0.01 -0.18 -0.03 -0.04 2.70 2.44 1whfA6 GLY 47 H 0.03 0.23 -0.00 -0.55 8.43 8.13 1whfA6 GLY 47 HA2 -0.00 0.09 0.32 -0.51 4.01 3.91 1whfA6 GLY 47 HA3 -0.03 0.13 0.42 -0.51 4.01 4.02 1whfA6 ASP 48 H 0.16 0.02 -0.60 -0.55 8.40 7.42 1whfA6 ASP 48 HA -0.25 0.06 0.21 -0.75 4.63 3.90 1whfA6 ASP 48 HB2 -0.23 -0.06 0.07 -0.04 2.71 2.44 1whfA6 ASP 48 HB3 0.08 0.08 -0.45 -0.04 2.70 2.37 1whfA6 GLN 49 H -0.10 0.38 -0.46 -0.55 8.47 7.74 1whfA6 GLN 49 HA -0.35 0.09 0.33 -0.75 4.36 3.67 1whfA6 GLN 49 HB2 -0.08 0.22 0.44 -0.04 2.15 2.69 1whfA6 GLN 49 HB3 -0.05 -0.14 -0.26 -0.04 2.02 1.53 1whfA6 GLN 49 HG2 -0.08 -0.31 -0.65 -0.04 2.40 1.32 1whfA6 GLN 49 HG3 0.03 0.56 -0.08 -0.04 2.39 2.86 1whfA6 GLN 49 HE21 0.01 0.44 -0.11 -0.04 6.97 7.26 1whfA6 GLN 49 HE22 0.06 -0.06 -0.01 -0.04 7.69 7.64 1whfA6 CYS 50 H -0.17 0.39 -0.59 -0.55 8.50 7.59 1whfA6 CYS 50 HA -0.27 0.11 0.52 -0.75 4.58 4.19 1whfA6 CYS 50 HB2 -0.05 0.12 0.04 -0.04 2.97 3.04 1whfA6 CYS 50 HB3 -0.05 -0.07 -0.04 -0.04 2.97 2.77 1whfA6 GLU 51 H -0.18 0.01 -0.66 -0.55 8.60 7.23 1whfA6 GLU 51 HA -0.17 0.00 0.51 -0.75 4.29 3.88 1whfA6 GLU 51 HB2 -0.05 0.20 0.20 -0.04 2.09 2.40 1whfA6 GLU 51 HB3 -0.10 -0.05 0.08 -0.04 1.99 1.88 1whfA6 GLU 51 HG2 -0.13 0.04 -0.27 -0.04 2.34 1.94 1whfA6 GLU 51 HG3 -0.14 -0.10 0.09 -0.04 2.34 2.15 1whfA6 GLY 52 H -0.49 0.11 0.15 -0.55 8.43 7.65 1whfA6 GLY 52 HA2 -0.32 -0.03 0.29 -0.51 4.01 3.44 1whfA6 GLY 52 HA3 -0.18 0.18 0.58 -0.51 4.01 4.08 1whfA6 HIS 53 H -0.45 0.10 -0.26 -0.55 8.41 7.25 1whfA6 HIS 53 HA -0.00 -0.01 0.31 -0.75 4.63 4.17 1whfA6 HIS 53 HB2 0.01 0.13 0.24 -0.04 3.26 3.60 1whfA6 HIS 53 HB3 0.01 -0.03 0.10 -0.04 3.20 3.24 1whfA6 HIS 53 HD2 0.01 0.02 0.00 -0.04 6.97 6.96 1whfA6 HIS 53 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 1whfA6 PRO 54 HA 0.05 0.06 0.26 -0.51 4.44 4.31 1whfA6 PRO 54 HB2 0.26 -0.08 -0.08 -0.04 2.28 2.34 1whfA6 PRO 54 HB3 0.14 0.03 0.03 -0.04 2.02 2.17 1whfA6 PRO 54 HG2 -0.09 -0.10 0.04 -0.04 2.03 1.83 1whfA6 PRO 54 HG3 -0.42 0.39 0.05 -0.04 2.03 2.00 1whfA6 PRO 54 HD2 -0.04 0.06 0.10 -0.04 3.68 3.77 1whfA6 PRO 54 HD3 -0.16 0.14 -0.55 -0.04 3.65 3.04 1whfA6 CYS 55 H 0.08 0.02 -0.25 -0.55 8.50 7.80 1whfA6 CYS 55 HA 0.06 0.05 0.64 -0.75 4.58 4.58 1whfA6 CYS 55 HB2 0.06 0.07 -0.18 -0.04 2.97 2.88 1whfA6 CYS 55 HB3 0.05 -0.01 0.10 -0.04 2.97 3.07 1whfA6 LEU 56 H 0.04 0.28 0.23 -0.55 8.37 8.38 1whfA6 LEU 56 HA 0.05 0.10 0.66 -0.75 4.35 4.40 1whfA6 LEU 56 HB2 0.00 -0.05 -0.03 -0.04 1.64 1.53 1whfA6 LEU 56 HB3 0.03 -0.15 0.05 -0.04 1.64 1.52 1whfA6 LEU 56 HG 0.04 0.16 -0.22 -0.04 1.64 1.58 1whfA6 LEU 56 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1whfA6 LEU 56 HD23 0.03 0.02 0.16 -0.04 0.89 1.06 1whfA6 ASN 57 H 0.06 0.13 0.09 -0.55 8.53 8.26 1whfA6 ASN 57 HA 0.14 -0.01 0.34 -0.75 4.76 4.48 1whfA6 ASN 57 HB2 0.20 -0.00 -0.40 -0.04 2.88 2.63 1whfA6 ASN 57 HB3 0.37 -0.07 0.14 -0.04 2.79 3.18 1whfA6 ASN 57 HD21 0.05 -0.20 0.04 -0.04 7.03 6.87 1whfA6 ASN 57 HD22 0.04 0.14 0.18 -0.04 7.74 8.06 1whfA6 GLN 58 H 0.09 0.05 -0.14 -0.55 8.47 7.93 1whfA6 GLN 58 HA 0.01 -0.00 0.22 -0.75 4.36 3.83 1whfA6 GLN 58 HB2 -0.08 0.07 0.07 -0.04 2.15 2.17 1whfA6 GLN 58 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.02 1whfA6 GLN 58 HG2 0.11 -0.01 -0.06 -0.04 2.40 2.41 1whfA6 GLN 58 HG3 0.32 -0.17 -0.63 -0.04 2.39 1.87 1whfA6 GLN 58 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.97 1whfA6 GLN 58 HE22 0.13 0.00 -0.03 -0.04 7.69 7.75 1whfA6 GLY 59 H 0.02 0.06 -0.72 -0.55 8.43 7.25 1whfA6 GLY 59 HA2 -0.17 -0.15 0.61 -0.51 4.01 3.79 1whfA6 GLY 59 HA3 -0.01 0.09 0.38 -0.51 4.01 3.97 1whfA6 HIS 60 H 0.01 0.06 -0.05 -0.55 8.41 7.88 1whfA6 HIS 60 HA -0.03 0.11 0.45 -0.75 4.63 4.42 1whfA6 HIS 60 HB2 -0.06 -0.03 -0.02 -0.04 3.26 3.11 1whfA6 HIS 60 HB3 -0.02 0.03 -0.16 -0.04 3.20 3.00 1whfA6 HIS 60 HD2 -0.02 0.03 0.06 -0.04 6.97 6.99 1whfA6 HIS 60 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 1whfA6 CYS 61 H 0.05 0.17 0.11 -0.55 8.50 8.28 1whfA6 CYS 61 HA 0.07 0.09 0.82 -0.75 4.58 4.80 1whfA6 CYS 61 HB2 0.08 0.04 -0.15 -0.04 2.97 2.90 1whfA6 CYS 61 HB3 0.05 -0.06 0.07 -0.04 2.97 3.00 1whfA6 LYS 62 H 0.06 0.35 -0.03 -0.55 8.42 8.25 1whfA6 LYS 62 HA -0.03 0.19 0.74 -0.75 4.32 4.46 1whfA6 LYS 62 HB2 0.01 -0.01 0.24 -0.04 1.87 2.07 1whfA6 LYS 62 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1whfA6 LYS 62 HG2 -0.05 -0.03 -0.20 -0.04 1.46 1.13 1whfA6 LYS 62 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.37 1whfA6 LYS 62 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 1whfA6 LYS 62 HD3 -0.14 -0.02 -0.11 -0.04 1.68 1.37 1whfA6 LYS 62 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.86 1whfA6 LYS 62 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1whfA6 GLY 64 H -0.03 0.19 0.13 -0.55 8.43 8.18 1whfA6 GLY 64 HA2 -0.04 -0.12 0.31 -0.51 4.01 3.65 1whfA6 GLY 64 HA3 -0.01 -0.09 0.19 -0.51 4.01 3.58 1whfA6 ILE 65 H -0.14 0.10 0.10 -0.55 8.25 7.77 1whfA6 ILE 65 HA -0.22 0.06 0.32 -0.75 4.18 3.58 1whfA6 ILE 65 HB -0.14 -0.09 0.17 -0.04 1.89 1.79 1whfA6 ILE 65 HG12 -0.47 -0.04 0.07 -0.04 1.49 1.01 1whfA6 ILE 65 HG13 -0.28 0.02 0.01 -0.04 1.21 0.92 1whfA6 ILE 65 HG23 -0.10 0.02 -0.20 -0.04 0.93 0.62 1whfA6 ILE 65 HD13 -0.48 0.04 -0.02 -0.04 0.88 0.38 1whfA6 GLY 66 H -0.06 -0.00 -0.15 -0.55 8.43 7.68 1whfA6 GLY 66 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1whfA6 GLY 66 HA3 -0.02 -0.04 0.23 -0.51 4.01 3.67 1whfA6 ASP 67 H 0.01 0.12 -0.61 -0.55 8.40 7.36 1whfA6 ASP 67 HA 0.18 0.07 0.31 -0.75 4.63 4.43 1whfA6 ASP 67 HB2 0.00 -0.06 0.22 -0.04 2.71 2.83 1whfA6 ASP 67 HB3 0.01 0.24 -0.14 -0.04 2.70 2.77 1whfA6 TYR 68 H -0.14 0.21 0.12 -0.55 8.29 7.93 1whfA6 TYR 68 HA -0.03 0.08 0.17 -0.75 4.56 4.02 1whfA6 TYR 68 HB2 -0.03 0.04 0.03 -0.04 3.06 3.06 1whfA6 TYR 68 HB3 -0.04 0.11 -0.23 -0.04 2.98 2.77 1whfA6 TYR 68 HD2 -0.02 -0.14 -0.22 -0.04 7.15 6.73 1whfA6 TYR 68 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1whfA6 THR 69 H 0.12 0.16 0.05 -0.55 8.28 8.07 1whfA6 THR 69 HA -0.19 0.09 0.62 -0.75 4.39 4.16 1whfA6 THR 69 HB -0.04 0.11 0.02 -0.04 4.32 4.36 1whfA6 THR 69 HG23 -0.10 0.01 0.04 -0.04 1.22 1.13 1whfA6 CYS 70 H -0.04 0.14 0.08 -0.55 8.50 8.13 1whfA6 CYS 70 HA 0.07 0.08 0.60 -0.75 4.58 4.57 1whfA6 CYS 70 HB2 0.03 0.03 0.08 -0.04 2.97 3.07 1whfA6 CYS 70 HB3 0.05 0.00 0.21 -0.04 2.97 3.19 1whfA6 THR 71 H 0.04 0.45 0.24 -0.55 8.28 8.46 1whfA6 THR 71 HA 0.01 0.11 0.50 -0.75 4.39 4.26 1whfA6 THR 71 HB 0.08 -0.14 -0.12 -0.04 4.32 4.10 1whfA6 THR 71 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 1whfA6 CYS 72 H -0.01 0.22 0.11 -0.55 8.50 8.28 1whfA6 CYS 72 HA -0.07 0.20 0.97 -0.75 4.58 4.93 1whfA6 CYS 72 HB2 0.05 -0.01 0.05 -0.04 2.97 3.02 1whfA6 CYS 72 HB3 0.16 -0.01 -0.11 -0.04 2.97 2.98 1whfA6 ALA 73 H -0.70 0.27 0.07 -0.55 8.40 7.50 1whfA6 ALA 73 HA -0.29 0.01 0.31 -0.75 4.34 3.61 1whfA6 ALA 73 HB3 -1.18 0.07 0.01 -0.04 1.41 0.27 1whfA6 GLU 74 H -0.05 0.13 0.11 -0.55 8.60 8.24 1whfA6 GLU 74 HA 0.10 0.08 0.68 -0.75 4.29 4.39 1whfA6 GLU 74 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 1whfA6 GLU 74 HB3 0.05 -0.01 0.24 -0.04 1.99 2.23 1whfA6 GLU 74 HG2 0.07 0.00 -0.06 -0.04 2.34 2.31 1whfA6 GLU 74 HG3 0.07 0.01 -0.05 -0.04 2.34 2.32 1whfA6 GLY 75 H 0.22 0.22 0.31 -0.55 8.43 8.62 1whfA6 GLY 75 HA2 0.07 0.00 0.27 -0.51 4.01 3.84 1whfA6 GLY 75 HA3 0.10 0.19 0.78 -0.51 4.01 4.58 1whfA6 PHE 76 H 0.37 0.15 0.16 -0.55 8.34 8.46 1whfA6 PHE 76 HA 0.02 0.12 1.04 -0.75 4.62 5.04 1whfA6 PHE 76 HB2 -0.01 0.11 -0.12 -0.04 3.15 3.09 1whfA6 PHE 76 HB3 -0.02 0.04 0.07 -0.04 3.06 3.11 1whfA6 PHE 76 HD2 -0.01 -0.04 -0.55 -0.04 7.28 6.64 1whfA6 PHE 76 HE2 -0.01 -0.04 -0.31 -0.04 7.38 6.98 1whfA6 PHE 76 HZ -0.01 -0.06 -0.11 -0.04 7.32 7.10 1whfA6 GLU 77 H 0.05 0.40 0.09 -0.55 8.60 8.60 1whfA6 GLU 77 HA 0.05 0.13 0.65 -0.75 4.29 4.36 1whfA6 GLU 77 HB2 0.14 0.08 -0.21 -0.04 2.09 2.05 1whfA6 GLU 77 HB3 0.33 -0.09 -0.05 -0.04 1.99 2.14 1whfA6 GLU 77 HG2 0.09 -0.01 0.21 -0.04 2.34 2.59 1whfA6 GLU 77 HG3 0.10 0.04 0.01 -0.04 2.34 2.44 1whfA6 GLY 78 H -0.03 0.19 0.10 -0.55 8.43 8.14 1whfA6 GLY 78 HA2 -0.33 0.10 0.35 -0.51 4.01 3.62 1whfA6 GLY 78 HA3 -1.04 0.05 0.76 -0.51 4.01 3.26 1whfA6 LYS 79 H -0.16 0.18 0.15 -0.55 8.42 8.04 1whfA6 LYS 79 HA -0.04 0.11 0.40 -0.75 4.32 4.04 1whfA6 LYS 79 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.96 1whfA6 LYS 79 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 1whfA6 LYS 79 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.47 1whfA6 LYS 79 HG3 -0.02 0.02 0.10 -0.04 1.46 1.52 1whfA6 LYS 79 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 1whfA6 LYS 79 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 1whfA6 LYS 79 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 1whfA6 LYS 79 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1whfA6 ASN 80 H -0.14 -0.04 -0.22 -0.55 8.53 7.59 1whfA6 ASN 80 HA -0.01 0.27 0.83 -0.75 4.76 5.11 1whfA6 ASN 80 HB2 -0.03 -0.12 0.01 -0.04 2.88 2.69 1whfA6 ASN 80 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 1whfA6 ASN 80 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1whfA6 ASN 80 HD22 0.04 -0.08 0.02 -0.04 7.74 7.68 1whfA6 CYS 81 H -0.12 0.36 -0.81 -0.55 8.50 7.37 1whfA6 CYS 81 HA -0.03 -0.03 0.01 -0.75 4.58 3.78 1whfA6 CYS 81 HB2 0.11 0.40 -0.04 -0.04 2.97 3.41 1whfA6 CYS 81 HB3 0.30 -0.11 0.09 -0.04 2.97 3.21 1whfA6 GLU 82 H -0.24 -0.21 -0.72 -0.55 8.60 6.89 1whfA6 GLU 82 HA -0.04 0.01 0.24 -0.75 4.29 3.74 1whfA6 GLU 82 HB2 -0.24 -0.09 0.06 -0.04 2.09 1.78 1whfA6 GLU 82 HB3 -0.80 -0.04 0.01 -0.04 1.99 1.11 1whfA6 GLU 82 HG2 0.23 0.02 -0.10 -0.04 2.34 2.45 1whfA6 GLU 82 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 1whfA6 PHE 83 H -0.87 0.21 -0.44 -0.55 8.34 6.69 1whfA6 PHE 83 HA -0.03 0.10 0.60 -0.75 4.62 4.54 1whfA6 PHE 83 HB2 -0.01 -0.08 0.04 -0.04 3.15 3.05 1whfA6 PHE 83 HB3 -0.02 0.05 -0.05 -0.04 3.06 2.99 1whfA6 PHE 83 HD2 0.00 0.05 -0.29 -0.04 7.28 7.00 1whfA6 PHE 83 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1whfA6 PHE 83 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 1whfA6 SER 84 H -0.00 0.27 0.13 -0.55 8.46 8.32 1whfA6 SER 84 HA -0.51 0.01 0.64 -0.75 4.49 3.87 1whfA6 SER 84 HB2 -0.50 0.17 0.11 -0.04 3.95 3.69 1whfA6 SER 84 HB3 -0.36 -0.01 0.13 -0.04 3.93 3.65 1whfA6 THR 85 H -0.15 0.18 0.24 -0.55 8.28 8.01 1whfA6 THR 85 HA -0.03 -0.07 0.22 -0.75 4.39 3.75 1whfA6 THR 85 HB -0.01 -0.07 0.01 -0.04 4.32 4.21 1whfA6 THR 85 HG23 0.03 -0.02 -0.29 -0.04 1.22 0.89 1whfA6 ARG 86 H -0.31 0.39 -0.68 -0.55 8.46 7.31 1whfA6 ARG 86 HA -0.08 0.13 0.36 -0.75 4.34 3.99 1whfA6 ARG 86 HB2 -0.03 -0.04 0.06 -0.04 1.90 1.85 1whfA6 ARG 86 HB3 -0.04 0.10 -0.19 -0.04 1.80 1.63 1whfA6 ARG 86 HG2 -0.09 0.04 0.03 -0.04 1.67 1.60 1whfA6 ARG 86 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 1whfA6 ARG 86 HD2 0.01 -0.08 -0.08 -0.04 3.22 3.03 1whfA6 ARG 86 HD3 0.04 0.05 -0.02 -0.04 3.22 3.25