============================================================================= 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 16.848 7.888 -1.990 -99.200 -91.000 PHE 22 1.000 7.904 -3.629 4.080 -99.200 -91.000 PHE 28 1.000 5.993 -2.837 0.686 -99.200 -91.000 TRP 29 1.040 9.117 -2.558 -2.725 -99.200 -91.000 TRP6 29 1.020 7.377 -0.986 -2.211 -99.200 -91.000 TYR 32 0.840 3.580 0.043 -4.729 -99.200 -91.000 HIS 41 0.900 -15.326 -1.827 -9.786 -99.200 -91.000 HIS 48 0.900 -14.997 6.748 -5.031 -99.200 -91.000 TYR 55 0.840 -8.459 -5.203 -1.538 -99.200 -91.000 PHE 63 1.000 -25.011 2.965 0.751 -99.200 -91.000 PHE 70 1.000 -23.624 -4.506 7.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA18 ALA 1 HA -0.02 -0.04 0.16 -0.75 4.34 3.69 1wheA18 ALA 1 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.37 1wheA18 ASN 2 H -0.01 0.19 0.14 -0.55 8.53 8.30 1wheA18 ASN 2 HA 0.00 0.03 0.34 -0.75 4.76 4.37 1wheA18 ASN 2 HB2 -0.00 -0.04 0.10 -0.04 2.88 2.90 1wheA18 ASN 2 HB3 -0.01 0.30 0.23 -0.04 2.79 3.27 1wheA18 ASN 2 HD21 -0.03 0.16 -0.23 -0.04 7.03 6.88 1wheA18 ASN 2 HD22 -0.07 -0.06 -0.19 -0.04 7.74 7.39 1wheA18 SER 3 H 0.03 0.19 0.14 -0.55 8.46 8.27 1wheA18 SER 3 HA 0.07 0.07 0.82 -0.75 4.49 4.70 1wheA18 SER 3 HB2 0.07 0.06 -0.09 -0.04 3.95 3.95 1wheA18 SER 3 HB3 0.05 -0.01 0.06 -0.04 3.93 3.98 1wheA18 PHE 4 H 0.20 0.07 0.15 -0.55 8.34 8.21 1wheA18 PHE 4 HA 0.02 0.16 0.43 -0.75 4.62 4.47 1wheA18 PHE 4 HB2 0.03 0.10 0.12 -0.04 3.15 3.35 1wheA18 PHE 4 HB3 0.03 -0.21 0.18 -0.04 3.06 3.02 1wheA18 PHE 4 HD2 0.03 0.10 -0.08 -0.04 7.28 7.30 1wheA18 PHE 4 HE2 0.04 0.02 -0.04 -0.04 7.38 7.35 1wheA18 PHE 4 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 1wheA18 LEU 5 H 0.16 -0.04 0.02 -0.55 8.37 7.97 1wheA18 LEU 5 HA -0.02 -0.01 0.23 -0.75 4.35 3.80 1wheA18 LEU 5 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 1wheA18 LEU 5 HB3 -0.01 0.00 0.10 -0.04 1.64 1.70 1wheA18 LEU 5 HG 0.06 -0.10 0.13 -0.04 1.64 1.69 1wheA18 LEU 5 HD13 0.08 0.00 -0.10 -0.04 0.93 0.87 1wheA18 LEU 5 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 1wheA18 VAL 8 H 0.12 0.23 0.18 -0.55 8.24 8.22 1wheA18 VAL 8 HA 0.12 -0.04 0.21 -0.75 4.13 3.66 1wheA18 VAL 8 HB -0.13 -0.20 0.09 -0.04 2.12 1.84 1wheA18 VAL 8 HG13 -0.25 0.05 -0.18 -0.04 0.97 0.54 1wheA18 VAL 8 HG23 -0.03 -0.08 -0.00 -0.04 0.95 0.80 1wheA18 LYS 9 H 0.01 0.04 0.08 -0.55 8.42 7.99 1wheA18 LYS 9 HA 0.02 0.14 0.44 -0.75 4.32 4.17 1wheA18 LYS 9 HB2 0.00 -0.12 0.12 -0.04 1.87 1.82 1wheA18 LYS 9 HB3 0.00 0.09 -0.07 -0.04 1.79 1.77 1wheA18 LYS 9 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 1wheA18 LYS 9 HG3 0.03 0.06 0.04 -0.04 1.46 1.54 1wheA18 LYS 9 HD2 0.05 0.03 0.00 -0.04 1.69 1.73 1wheA18 LYS 9 HD3 0.03 -0.09 0.03 -0.04 1.68 1.61 1wheA18 LYS 9 HE2 0.02 0.04 -0.00 -0.04 2.99 3.00 1wheA18 LYS 9 HE3 0.03 0.02 -0.01 -0.04 2.99 3.00 1wheA18 GLN 10 H -0.02 -0.16 -0.11 -0.55 8.47 7.63 1wheA18 GLN 10 HA -0.01 0.07 0.22 -0.75 4.36 3.89 1wheA18 GLN 10 HB2 -0.01 -0.01 -0.54 -0.04 2.15 1.55 1wheA18 GLN 10 HB3 -0.01 -0.00 0.18 -0.04 2.02 2.14 1wheA18 GLN 10 HG2 -0.00 -0.04 0.18 -0.04 2.40 2.49 1wheA18 GLN 10 HG3 -0.00 0.06 0.17 -0.04 2.39 2.58 1wheA18 GLN 10 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1wheA18 GLN 10 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1wheA18 GLY 11 H -0.05 -0.09 0.03 -0.55 8.43 7.78 1wheA18 GLY 11 HA2 -0.06 -0.09 0.44 -0.51 4.01 3.79 1wheA18 GLY 11 HA3 -0.04 0.23 0.67 -0.51 4.01 4.37 1wheA18 ASN 12 H -0.08 0.01 0.13 -0.55 8.53 8.04 1wheA18 ASN 12 HA -0.04 0.22 0.66 -0.75 4.76 4.85 1wheA18 ASN 12 HB2 -0.03 -0.17 0.19 -0.04 2.88 2.83 1wheA18 ASN 12 HB3 -0.06 -0.01 0.07 -0.04 2.79 2.75 1wheA18 ASN 12 HD21 -0.14 0.07 0.04 -0.04 7.03 6.96 1wheA18 ASN 12 HD22 -0.16 -0.10 0.11 -0.04 7.74 7.55 1wheA18 LEU 13 H -0.02 -0.03 0.11 -0.55 8.37 7.88 1wheA18 LEU 13 HA 0.02 0.47 0.85 -0.75 4.35 4.94 1wheA18 LEU 13 HB2 -0.06 0.09 -0.07 -0.04 1.64 1.55 1wheA18 LEU 13 HB3 -0.06 -0.11 0.16 -0.04 1.64 1.59 1wheA18 LEU 13 HG -0.11 -0.02 0.07 -0.04 1.64 1.53 1wheA18 LEU 13 HD13 -0.19 0.04 0.14 -0.04 0.93 0.88 1wheA18 LEU 13 HD23 -0.23 -0.02 0.01 -0.04 0.89 0.60 1wheA18 ARG 15 H 0.03 0.14 0.06 -0.55 8.46 8.14 1wheA18 ARG 15 HA 0.12 0.10 0.13 -0.75 4.34 3.93 1wheA18 ARG 15 HB2 0.03 -0.03 0.12 -0.04 1.90 1.98 1wheA18 ARG 15 HB3 0.06 0.03 0.09 -0.04 1.80 1.94 1wheA18 ARG 15 HG2 0.05 0.05 0.04 -0.04 1.67 1.76 1wheA18 ARG 15 HG3 0.07 0.02 0.05 -0.04 1.67 1.76 1wheA18 ARG 15 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1wheA18 ARG 15 HD3 0.01 -0.06 0.06 -0.04 3.22 3.19 1wheA18 CYS 17 H 0.06 0.17 -0.12 -0.55 8.50 8.07 1wheA18 CYS 17 HA 0.16 -0.08 0.24 -0.75 4.58 4.16 1wheA18 CYS 17 HB2 0.02 -0.05 -0.12 -0.04 2.97 2.79 1wheA18 CYS 17 HB3 0.42 0.07 -0.22 -0.04 2.97 3.20 1wheA18 LEU 18 H 0.21 0.26 -3.86 -0.55 8.37 4.44 1wheA18 LEU 18 HA 0.38 0.27 0.63 -0.75 4.35 4.88 1wheA18 LEU 18 HB2 0.54 0.00 -0.18 -0.04 1.64 1.96 1wheA18 LEU 18 HB3 0.26 -0.03 0.03 -0.04 1.64 1.87 1wheA18 LEU 18 HG 0.41 -0.01 -0.03 -0.04 1.64 1.97 1wheA18 LEU 18 HD13 0.19 -0.00 0.05 -0.04 0.93 1.12 1wheA18 LEU 18 HD23 0.36 0.02 0.01 -0.04 0.89 1.24 1wheA18 ALA 21 H 0.18 0.10 -0.07 -0.55 8.40 8.06 1wheA18 ALA 21 HA 0.22 0.36 -0.08 -0.75 4.34 4.08 1wheA18 ALA 21 HB3 0.09 -0.02 0.05 -0.04 1.41 1.50 1wheA18 CYS 22 H 0.21 -0.04 0.09 -0.55 8.50 8.20 1wheA18 CYS 22 HA 0.04 -0.02 0.33 -0.75 4.58 4.17 1wheA18 CYS 22 HB2 -0.52 -0.05 0.12 -0.04 2.97 2.48 1wheA18 CYS 22 HB3 -0.03 0.04 0.17 -0.04 2.97 3.11 1wheA18 SER 23 H -0.17 -0.03 0.17 -0.55 8.46 7.89 1wheA18 SER 23 HA 0.11 0.07 0.45 -0.75 4.49 4.38 1wheA18 SER 23 HB2 -0.01 -0.11 0.24 -0.04 3.95 4.02 1wheA18 SER 23 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1wheA18 LEU 24 H 0.10 0.12 0.18 -0.55 8.37 8.23 1wheA18 LEU 24 HA 0.30 0.17 0.32 -0.75 4.35 4.39 1wheA18 LEU 24 HB2 0.14 0.10 0.14 -0.04 1.64 1.98 1wheA18 LEU 24 HB3 0.10 -0.01 0.17 -0.04 1.64 1.86 1wheA18 LEU 24 HG 0.54 0.01 0.09 -0.04 1.64 2.24 1wheA18 LEU 24 HD13 0.04 0.00 0.06 -0.04 0.93 0.99 1wheA18 LEU 24 HD23 0.13 -0.00 0.10 -0.04 0.89 1.08 1wheA18 ALA 27 H -0.07 0.38 0.08 -0.55 8.40 8.25 1wheA18 ALA 27 HA -0.11 0.01 0.17 -0.75 4.34 3.66 1wheA18 ALA 27 HB3 -0.26 0.03 -0.26 -0.04 1.41 0.88 1wheA18 ARG 28 H -0.12 0.46 2.33 -0.55 8.46 10.57 1wheA18 ARG 28 HA -0.34 0.08 0.32 -0.75 4.34 3.65 1wheA18 ARG 28 HB2 -0.04 -0.03 0.18 -0.04 1.90 1.96 1wheA18 ARG 28 HB3 -0.03 0.23 0.27 -0.04 1.80 2.23 1wheA18 ARG 28 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 1wheA18 ARG 28 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.55 1wheA18 ARG 28 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1wheA18 ARG 28 HD3 -0.01 0.01 0.10 -0.04 3.22 3.27 1wheA18 VAL 30 H -0.04 0.25 -0.36 -0.55 8.24 7.55 1wheA18 VAL 30 HA 0.01 -0.10 0.26 -0.75 4.13 3.54 1wheA18 VAL 30 HB 0.00 0.07 0.22 -0.04 2.12 2.36 1wheA18 VAL 30 HG13 -0.02 0.02 0.05 -0.04 0.97 0.98 1wheA18 VAL 30 HG23 -0.03 -0.05 0.06 -0.04 0.95 0.89 1wheA18 PHE 31 H 0.09 0.21 0.31 -0.55 8.34 8.40 1wheA18 PHE 31 HA -0.20 0.16 0.77 -0.75 4.62 4.60 1wheA18 PHE 31 HB2 -0.14 0.18 -0.04 -0.04 3.15 3.11 1wheA18 PHE 31 HB3 -0.14 0.07 0.03 -0.04 3.06 2.97 1wheA18 PHE 31 HD2 -0.27 0.15 -0.19 -0.04 7.28 6.93 1wheA18 PHE 31 HE2 -0.96 0.03 -0.13 -0.04 7.38 6.28 1wheA18 PHE 31 HZ -2.61 -0.05 -0.13 -0.04 7.32 4.48 1wheA18 ASP 33 H -0.29 0.11 0.08 -0.55 8.40 7.76 1wheA18 ASP 33 HA -0.11 -0.11 0.35 -0.75 4.63 4.00 1wheA18 ASP 33 HB2 -0.28 -0.01 -0.23 -0.04 2.71 2.15 1wheA18 ASP 33 HB3 -0.15 -0.08 -0.06 -0.04 2.70 2.38 1wheA18 ALA 34 H -0.03 0.10 0.10 -0.55 8.40 8.02 1wheA18 ALA 34 HA 0.03 0.25 0.54 -0.75 4.34 4.41 1wheA18 ALA 34 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1wheA18 GLN 36 H 0.04 0.08 -0.13 -0.55 8.47 7.91 1wheA18 GLN 36 HA 0.14 -0.05 0.32 -0.75 4.36 4.01 1wheA18 GLN 36 HB2 -0.04 -0.13 -0.27 -0.04 2.15 1.68 1wheA18 GLN 36 HB3 0.14 0.09 -0.27 -0.04 2.02 1.94 1wheA18 GLN 36 HG2 -0.21 0.01 -0.08 -0.04 2.40 2.08 1wheA18 GLN 36 HG3 0.11 0.01 0.01 -0.04 2.39 2.48 1wheA18 GLN 36 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.85 1wheA18 GLN 36 HE22 -0.08 -0.01 -0.00 -0.04 7.69 7.56 1wheA18 THR 37 H 0.23 0.42 -0.17 -0.55 8.28 8.21 1wheA18 THR 37 HA 0.16 -0.06 0.28 -0.75 4.39 4.02 1wheA18 THR 37 HB 0.05 -0.06 0.14 -0.04 4.32 4.42 1wheA18 THR 37 HG23 0.20 0.07 0.19 -0.04 1.22 1.64 1wheA18 ASP 38 H 0.13 0.09 -0.89 -0.55 8.40 7.18 1wheA18 ASP 38 HA 0.10 0.06 0.32 -0.75 4.63 4.35 1wheA18 ASP 38 HB2 0.08 -0.01 -0.11 -0.04 2.71 2.63 1wheA18 ASP 38 HB3 0.08 0.03 0.01 -0.04 2.70 2.77 1wheA18 PHE 40 H 0.29 0.25 0.04 -0.55 8.34 8.36 1wheA18 PHE 40 HA 0.14 -0.01 0.25 -0.75 4.62 4.25 1wheA18 PHE 40 HB2 0.23 -0.15 -0.09 -0.04 3.15 3.10 1wheA18 PHE 40 HB3 0.15 0.15 -0.48 -0.04 3.06 2.84 1wheA18 PHE 40 HD2 -0.30 -0.00 -0.11 -0.04 7.28 6.84 1wheA18 PHE 40 HE2 -1.18 -0.02 -0.16 -0.04 7.38 5.98 1wheA18 PHE 40 HZ -1.61 -0.04 -0.15 -0.04 7.32 5.49 1wheA18 TRP 41 H 0.28 0.18 -0.25 -0.55 7.97 7.63 1wheA18 TRP 41 HA -0.59 0.03 0.57 -0.75 4.62 3.87 1wheA18 TRP 41 HB2 -0.21 0.12 0.17 -0.04 3.23 3.27 1wheA18 TRP 41 HB3 -0.17 -0.19 0.24 -0.04 3.23 3.07 1wheA18 TRP 41 HD1 -0.12 -0.03 0.04 -0.04 7.22 7.07 1wheA18 TRP 41 HE1 -0.06 0.03 -0.09 -0.04 10.20 10.04 1wheA18 TRP 41 HE3 -2.35 0.03 -0.68 -0.04 7.59 4.54 1wheA18 TRP 41 HZ2 0.05 0.17 -0.24 -0.04 7.44 7.37 1wheA18 TRP 41 HZ3 -1.19 -0.02 -0.15 -0.04 7.13 5.72 1wheA18 TRP 41 HH2 0.03 -0.05 -0.23 -0.04 7.19 6.89 1wheA18 SER 42 H 0.21 0.12 0.18 -0.55 8.46 8.42 1wheA18 SER 42 HA 0.05 -0.07 0.38 -0.75 4.49 4.09 1wheA18 SER 42 HB2 0.08 0.35 0.04 -0.04 3.95 4.38 1wheA18 SER 42 HB3 0.04 0.06 0.08 -0.04 3.93 4.06 1wheA18 LYS 43 H -0.11 -0.06 -0.23 -0.55 8.42 7.47 1wheA18 LYS 43 HA -0.17 -0.05 0.26 -0.75 4.32 3.60 1wheA18 LYS 43 HB2 -0.05 -0.05 -0.46 -0.04 1.87 1.27 1wheA18 LYS 43 HB3 -0.06 0.05 0.45 -0.04 1.79 2.18 1wheA18 LYS 43 HG2 -0.10 0.01 0.02 -0.04 1.46 1.34 1wheA18 LYS 43 HG3 -0.08 -0.06 0.01 -0.04 1.46 1.29 1wheA18 LYS 43 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1wheA18 LYS 43 HD3 -0.04 0.04 0.04 -0.04 1.68 1.68 1wheA18 LYS 43 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1wheA18 LYS 43 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.89 1wheA18 TYR 44 H -0.51 -0.14 -0.11 -0.55 8.29 6.98 1wheA18 TYR 44 HA -0.39 0.24 0.38 -0.75 4.56 4.04 1wheA18 TYR 44 HB2 -2.05 -0.04 0.11 -0.04 3.06 1.04 1wheA18 TYR 44 HB3 -1.17 -0.06 0.13 -0.04 2.98 1.85 1wheA18 TYR 44 HD2 -0.64 0.02 -0.17 -0.04 7.15 6.31 1wheA18 TYR 44 HE2 0.01 -0.05 -0.15 -0.04 6.85 6.61 1wheA18 LYS 45 H 0.01 0.23 0.43 -0.55 8.42 8.53 1wheA18 LYS 45 HA -0.24 0.10 0.81 -0.75 4.32 4.24 1wheA18 LYS 45 HB2 -0.09 -0.06 0.11 -0.04 1.87 1.79 1wheA18 LYS 45 HB3 -0.05 0.22 0.26 -0.04 1.79 2.18 1wheA18 LYS 45 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.39 1wheA18 LYS 45 HG3 -0.01 -0.01 -0.37 -0.04 1.46 1.03 1wheA18 LYS 45 HD2 -0.07 0.02 0.02 -0.04 1.69 1.62 1wheA18 LYS 45 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 1wheA18 LYS 45 HE2 -0.06 0.04 -0.17 -0.04 2.99 2.76 1wheA18 LYS 45 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1wheA18 ASP 46 H 0.11 0.24 0.23 -0.55 8.40 8.43 1wheA18 ASP 46 HA 0.29 0.10 0.30 -0.75 4.63 4.57 1wheA18 ASP 46 HB2 0.00 0.09 -0.46 -0.04 2.71 2.30 1wheA18 ASP 46 HB3 0.06 -0.43 0.21 -0.04 2.70 2.50 1wheA18 GLY 47 H 0.12 0.20 0.23 -0.55 8.43 8.43 1wheA18 GLY 47 HA2 0.14 0.33 0.92 -0.51 4.01 4.89 1wheA18 GLY 47 HA3 0.21 -0.01 0.21 -0.51 4.01 3.92 1wheA18 ASP 48 H 0.06 0.10 -0.04 -0.55 8.40 7.97 1wheA18 ASP 48 HA -0.01 0.04 0.20 -0.75 4.63 4.12 1wheA18 ASP 48 HB2 0.05 0.17 -0.47 -0.04 2.71 2.42 1wheA18 ASP 48 HB3 0.01 -0.03 0.13 -0.04 2.70 2.76 1wheA18 GLN 49 H 0.00 -0.06 -0.85 -0.55 8.47 7.02 1wheA18 GLN 49 HA -1.46 0.12 0.21 -0.75 4.36 2.48 1wheA18 GLN 49 HB2 -0.00 0.05 -0.14 -0.04 2.15 2.02 1wheA18 GLN 49 HB3 -0.12 -0.04 -0.07 -0.04 2.02 1.75 1wheA18 GLN 49 HG2 -0.40 0.06 -0.61 -0.04 2.40 1.40 1wheA18 GLN 49 HG3 -0.84 0.00 -0.20 -0.04 2.39 1.31 1wheA18 GLN 49 HE21 0.11 0.00 -0.19 -0.04 6.97 6.85 1wheA18 GLN 49 HE22 0.05 -0.03 0.25 -0.04 7.69 7.92 1wheA18 CYS 50 H -0.18 0.10 -0.28 -0.55 8.50 7.59 1wheA18 CYS 50 HA -0.18 0.03 0.53 -0.75 4.58 4.21 1wheA18 CYS 50 HB2 -0.16 -0.01 0.07 -0.04 2.97 2.84 1wheA18 CYS 50 HB3 -0.12 0.09 0.13 -0.04 2.97 3.03 1wheA18 GLU 51 H -0.13 0.67 -0.68 -0.55 8.60 7.91 1wheA18 GLU 51 HA 0.00 0.02 0.37 -0.75 4.29 3.93 1wheA18 GLU 51 HB2 -0.04 0.22 0.16 -0.04 2.09 2.39 1wheA18 GLU 51 HB3 -0.00 -0.03 -0.06 -0.04 1.99 1.86 1wheA18 GLU 51 HG2 -0.01 -0.09 0.05 -0.04 2.34 2.25 1wheA18 GLU 51 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1wheA18 GLY 52 H -0.00 0.12 -0.19 -0.55 8.43 7.81 1wheA18 GLY 52 HA2 0.01 0.22 0.70 -0.51 4.01 4.43 1wheA18 GLY 52 HA3 0.01 -0.00 0.22 -0.51 4.01 3.72 1wheA18 HIS 53 H 0.22 0.09 -0.39 -0.55 8.41 7.78 1wheA18 HIS 53 HA -0.06 -0.07 0.30 -0.75 4.63 4.04 1wheA18 HIS 53 HB2 -0.03 0.21 -0.19 -0.04 3.26 3.21 1wheA18 HIS 53 HB3 -0.04 0.03 0.11 -0.04 3.20 3.25 1wheA18 HIS 53 HD2 -0.03 0.01 -0.04 -0.04 6.97 6.86 1wheA18 HIS 53 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.70 1wheA18 PRO 54 HA 0.01 0.13 0.26 -0.51 4.44 4.33 1wheA18 PRO 54 HB2 0.03 -0.03 -0.14 -0.04 2.28 2.10 1wheA18 PRO 54 HB3 0.02 0.04 0.03 -0.04 2.02 2.06 1wheA18 PRO 54 HG2 -0.34 -0.10 -0.15 -0.04 2.03 1.40 1wheA18 PRO 54 HG3 -0.31 0.25 0.12 -0.04 2.03 2.04 1wheA18 PRO 54 HD2 -0.16 -0.00 0.07 -0.04 3.68 3.54 1wheA18 PRO 54 HD3 -0.09 -0.10 0.14 -0.04 3.65 3.56 1wheA18 CYS 55 H -0.04 -0.02 -0.59 -0.55 8.50 7.30 1wheA18 CYS 55 HA -0.02 0.02 0.42 -0.75 4.58 4.24 1wheA18 CYS 55 HB2 -0.06 0.03 -0.21 -0.04 2.97 2.68 1wheA18 CYS 55 HB3 -0.05 -0.00 -0.10 -0.04 2.97 2.78 1wheA18 LEU 56 H -0.04 0.20 0.15 -0.55 8.37 8.14 1wheA18 LEU 56 HA -0.03 0.13 0.51 -0.75 4.35 4.21 1wheA18 LEU 56 HB2 -0.04 0.28 -0.08 -0.04 1.64 1.76 1wheA18 LEU 56 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.55 1wheA18 LEU 56 HG -0.02 0.04 0.15 -0.04 1.64 1.77 1wheA18 LEU 56 HD13 -0.01 -0.05 -0.00 -0.04 0.93 0.83 1wheA18 LEU 56 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 1wheA18 ASN 57 H -0.07 0.15 0.11 -0.55 8.53 8.17 1wheA18 ASN 57 HA -0.22 0.03 0.28 -0.75 4.76 4.10 1wheA18 ASN 57 HB2 -1.87 -0.06 0.18 -0.04 2.88 1.09 1wheA18 ASN 57 HB3 -0.38 0.03 0.03 -0.04 2.79 2.42 1wheA18 ASN 57 HD21 -0.12 -0.07 -0.16 -0.04 7.03 6.65 1wheA18 ASN 57 HD22 -0.59 -0.26 -0.02 -0.04 7.74 6.83 1wheA18 GLN 58 H -0.12 0.08 -0.41 -0.55 8.47 7.47 1wheA18 GLN 58 HA -0.09 0.00 0.24 -0.75 4.36 3.75 1wheA18 GLN 58 HB2 -0.18 -0.11 -0.78 -0.04 2.15 1.05 1wheA18 GLN 58 HB3 -0.19 0.02 0.26 -0.04 2.02 2.07 1wheA18 GLN 58 HG2 -0.08 -0.01 0.07 -0.04 2.40 2.34 1wheA18 GLN 58 HG3 -0.06 0.00 0.05 -0.04 2.39 2.35 1wheA18 GLN 58 HE21 -0.04 0.00 0.00 -0.04 6.97 6.90 1wheA18 GLN 58 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1wheA18 GLY 59 H -0.17 0.34 -0.62 -0.55 8.43 7.43 1wheA18 GLY 59 HA2 -0.19 0.01 0.32 -0.51 4.01 3.65 1wheA18 GLY 59 HA3 -0.11 -0.06 0.29 -0.51 4.01 3.63 1wheA18 HIS 60 H 0.01 0.06 0.27 -0.55 8.41 8.21 1wheA18 HIS 60 HA -0.08 0.22 0.78 -0.75 4.63 4.79 1wheA18 HIS 60 HB2 -0.03 0.00 -0.05 -0.04 3.26 3.14 1wheA18 HIS 60 HB3 -0.03 -0.04 -0.14 -0.04 3.20 2.95 1wheA18 HIS 60 HD2 -0.07 -0.06 0.13 -0.04 6.97 6.92 1wheA18 HIS 60 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 1wheA18 CYS 61 H 0.04 0.24 0.08 -0.55 8.50 8.32 1wheA18 CYS 61 HA -0.02 0.19 0.92 -0.75 4.58 4.92 1wheA18 CYS 61 HB2 -0.12 0.07 0.20 -0.04 2.97 3.08 1wheA18 CYS 61 HB3 -0.12 -0.09 -0.00 -0.04 2.97 2.72 1wheA18 LYS 62 H 0.02 0.46 0.15 -0.55 8.42 8.50 1wheA18 LYS 62 HA -0.03 0.15 0.40 -0.75 4.32 4.09 1wheA18 LYS 62 HB2 0.03 0.08 0.10 -0.04 1.87 2.04 1wheA18 LYS 62 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 1wheA18 LYS 62 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 1wheA18 LYS 62 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 1wheA18 LYS 62 HD2 -0.07 0.03 -0.13 -0.04 1.69 1.48 1wheA18 LYS 62 HD3 -0.01 -0.09 -0.26 -0.04 1.68 1.28 1wheA18 LYS 62 HE2 0.03 -0.00 -0.13 -0.04 2.99 2.84 1wheA18 LYS 62 HE3 0.01 0.00 -0.08 -0.04 2.99 2.89 1wheA18 GLY 64 H 0.20 0.21 0.17 -0.55 8.43 8.47 1wheA18 GLY 64 HA2 0.14 -0.01 0.13 -0.51 4.01 3.75 1wheA18 GLY 64 HA3 0.12 -0.08 0.16 -0.51 4.01 3.70 1wheA18 ILE 65 H 0.14 0.13 -0.00 -0.55 8.25 7.96 1wheA18 ILE 65 HA 0.18 0.11 0.72 -0.75 4.18 4.43 1wheA18 ILE 65 HB 0.19 -0.04 0.20 -0.04 1.89 2.20 1wheA18 ILE 65 HG12 -0.73 0.08 -0.10 -0.04 1.49 0.70 1wheA18 ILE 65 HG13 0.10 -0.13 -0.25 -0.04 1.21 0.89 1wheA18 ILE 65 HG23 -0.41 0.07 -0.02 -0.04 0.93 0.53 1wheA18 ILE 65 HD13 0.29 -0.02 -0.02 -0.04 0.88 1.10 1wheA18 GLY 66 H 0.16 0.14 -0.26 -0.55 8.43 7.93 1wheA18 GLY 66 HA2 0.12 0.07 0.40 -0.51 4.01 4.09 1wheA18 GLY 66 HA3 0.11 0.18 0.86 -0.51 4.01 4.65 1wheA18 ASP 67 H 0.05 0.13 -0.45 -0.55 8.40 7.59 1wheA18 ASP 67 HA -0.45 0.26 0.84 -0.75 4.63 4.52 1wheA18 ASP 67 HB2 -0.27 -0.01 0.15 -0.04 2.71 2.54 1wheA18 ASP 67 HB3 -0.15 0.04 -0.02 -0.04 2.70 2.53 1wheA18 TYR 68 H -0.72 0.26 0.16 -0.55 8.29 7.44 1wheA18 TYR 68 HA 0.03 0.13 0.59 -0.75 4.56 4.55 1wheA18 TYR 68 HB2 0.01 -0.04 0.06 -0.04 3.06 3.05 1wheA18 TYR 68 HB3 0.03 0.01 -0.06 -0.04 2.98 2.92 1wheA18 TYR 68 HD2 0.02 0.02 -0.44 -0.04 7.15 6.72 1wheA18 TYR 68 HE2 0.02 0.12 -0.06 -0.04 6.85 6.89 1wheA18 THR 69 H 0.19 0.15 0.22 -0.55 8.28 8.29 1wheA18 THR 69 HA 0.09 0.16 0.77 -0.75 4.39 4.66 1wheA18 THR 69 HB 0.05 0.08 -0.07 -0.04 4.32 4.33 1wheA18 THR 69 HG23 0.02 0.03 0.04 -0.04 1.22 1.26 1wheA18 CYS 70 H 0.06 0.21 0.17 -0.55 8.50 8.39 1wheA18 CYS 70 HA 0.04 0.39 1.10 -0.75 4.58 5.35 1wheA18 CYS 70 HB2 0.02 0.05 0.05 -0.04 2.97 3.05 1wheA18 CYS 70 HB3 -0.00 0.02 -0.05 -0.04 2.97 2.90 1wheA18 THR 71 H 0.04 0.25 0.30 -0.55 8.28 8.32 1wheA18 THR 71 HA 0.03 0.17 0.90 -0.75 4.39 4.73 1wheA18 THR 71 HB 0.09 -0.06 0.09 -0.04 4.32 4.40 1wheA18 THR 71 HG23 0.06 0.05 -0.24 -0.04 1.22 1.05 1wheA18 CYS 72 H 0.03 0.14 0.10 -0.55 8.50 8.23 1wheA18 CYS 72 HA -0.04 0.08 0.53 -0.75 4.58 4.39 1wheA18 CYS 72 HB2 0.14 0.37 -0.16 -0.04 2.97 3.27 1wheA18 CYS 72 HB3 0.17 -0.08 -0.21 -0.04 2.97 2.82 1wheA18 ALA 73 H -0.18 0.15 0.04 -0.55 8.40 7.86 1wheA18 ALA 73 HA 0.02 0.08 0.25 -0.75 4.34 3.94 1wheA18 ALA 73 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1wheA18 GLU 74 H 0.13 0.12 0.13 -0.55 8.60 8.43 1wheA18 GLU 74 HA 0.08 0.12 0.45 -0.75 4.29 4.19 1wheA18 GLU 74 HB2 0.06 0.03 0.14 -0.04 2.09 2.27 1wheA18 GLU 74 HB3 0.08 -0.07 0.14 -0.04 1.99 2.10 1wheA18 GLU 74 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 1wheA18 GLU 74 HG3 0.03 0.02 -0.33 -0.04 2.34 2.02 1wheA18 GLY 75 H 0.17 0.04 -0.20 -0.55 8.43 7.90 1wheA18 GLY 75 HA2 -0.07 0.20 0.68 -0.51 4.01 4.31 1wheA18 GLY 75 HA3 -0.19 -0.06 0.34 -0.51 4.01 3.59 1wheA18 PHE 76 H 0.16 0.59 -0.67 -0.55 8.34 7.87 1wheA18 PHE 76 HA 0.04 0.13 0.98 -0.75 4.62 5.01 1wheA18 PHE 76 HB2 0.01 -0.02 -0.18 -0.04 3.15 2.91 1wheA18 PHE 76 HB3 0.01 0.08 -0.02 -0.04 3.06 3.10 1wheA18 PHE 76 HD2 0.02 -0.02 -0.30 -0.04 7.28 6.94 1wheA18 PHE 76 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.28 1wheA18 PHE 76 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1wheA18 GLU 77 H 0.19 0.56 0.24 -0.55 8.60 9.04 1wheA18 GLU 77 HA 0.08 0.13 0.59 -0.75 4.29 4.34 1wheA18 GLU 77 HB2 0.08 -0.10 0.15 -0.04 2.09 2.18 1wheA18 GLU 77 HB3 0.08 0.15 -0.24 -0.04 1.99 1.93 1wheA18 GLU 77 HG2 0.15 0.13 -0.04 -0.04 2.34 2.54 1wheA18 GLU 77 HG3 0.20 -0.08 -0.29 -0.04 2.34 2.14 1wheA18 GLY 78 H 0.03 0.17 0.14 -0.55 8.43 8.23 1wheA18 GLY 78 HA2 -0.03 0.07 0.37 -0.51 4.01 3.91 1wheA18 GLY 78 HA3 -0.41 0.12 0.81 -0.51 4.01 4.02 1wheA18 LYS 79 H -0.17 0.17 0.15 -0.55 8.42 8.01 1wheA18 LYS 79 HA -0.05 0.12 0.42 -0.75 4.32 4.06 1wheA18 LYS 79 HB2 -0.05 0.05 0.18 -0.04 1.87 2.02 1wheA18 LYS 79 HB3 -0.11 -0.13 0.23 -0.04 1.79 1.74 1wheA18 LYS 79 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 1wheA18 LYS 79 HG3 -0.03 0.05 -0.23 -0.04 1.46 1.21 1wheA18 LYS 79 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1wheA18 LYS 79 HD3 -0.02 -0.02 0.10 -0.04 1.68 1.69 1wheA18 LYS 79 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 1wheA18 LYS 79 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 1wheA18 ASN 80 H -0.17 0.09 -0.01 -0.55 8.53 7.89 1wheA18 ASN 80 HA -0.04 0.18 0.50 -0.75 4.76 4.65 1wheA18 ASN 80 HB2 -0.12 -0.10 0.06 -0.04 2.88 2.69 1wheA18 ASN 80 HB3 -0.04 0.09 0.18 -0.04 2.79 2.97 1wheA18 ASN 80 HD21 0.00 0.11 0.06 -0.04 7.03 7.16 1wheA18 ASN 80 HD22 0.01 0.00 0.01 -0.04 7.74 7.73 1wheA18 CYS 81 H -0.15 0.17 -1.42 -0.55 8.50 6.56 1wheA18 CYS 81 HA -0.02 0.14 -0.21 -0.75 4.58 3.74 1wheA18 CYS 81 HB2 -0.04 0.24 -0.19 -0.04 2.97 2.95 1wheA18 CYS 81 HB3 0.06 -0.09 -0.06 -0.04 2.97 2.83 1wheA18 GLU 82 H -0.26 -0.14 -0.79 -0.55 8.60 6.86 1wheA18 GLU 82 HA 0.06 0.08 0.27 -0.75 4.29 3.93 1wheA18 GLU 82 HB2 0.13 0.04 -0.01 -0.04 2.09 2.21 1wheA18 GLU 82 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 1wheA18 GLU 82 HG2 -0.33 -0.15 -0.04 -0.04 2.34 1.78 1wheA18 GLU 82 HG3 -1.21 -0.02 -0.07 -0.04 2.34 1.00 1wheA18 PHE 83 H -0.16 0.08 -0.76 -0.55 8.34 6.96 1wheA18 PHE 83 HA 0.04 0.12 0.65 -0.75 4.62 4.67 1wheA18 PHE 83 HB2 0.04 0.14 0.04 -0.04 3.15 3.34 1wheA18 PHE 83 HB3 0.01 0.03 -0.05 -0.04 3.06 3.00 1wheA18 PHE 83 HD2 0.03 0.10 -0.43 -0.04 7.28 6.94 1wheA18 PHE 83 HE2 0.02 0.02 -0.05 -0.04 7.38 7.33 1wheA18 PHE 83 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1wheA18 SER 84 H 0.20 0.29 0.07 -0.55 8.46 8.46 1wheA18 SER 84 HA -0.46 0.06 0.63 -0.75 4.49 3.98 1wheA18 SER 84 HB2 -0.05 0.07 0.16 -0.04 3.95 4.09 1wheA18 SER 84 HB3 -0.37 -0.01 0.07 -0.04 3.93 3.58 1wheA18 THR 85 H -0.22 0.23 0.15 -0.55 8.28 7.89 1wheA18 THR 85 HA -0.07 -0.04 0.25 -0.75 4.39 3.78 1wheA18 THR 85 HB -0.06 -0.04 -0.02 -0.04 4.32 4.16 1wheA18 THR 85 HG23 -0.04 0.00 -0.22 -0.04 1.22 0.93 1wheA18 ARG 86 H -0.32 0.17 -0.14 -0.55 8.46 7.62 1wheA18 ARG 86 HA -0.09 0.12 0.34 -0.75 4.34 3.95 1wheA18 ARG 86 HB2 -0.08 0.01 0.05 -0.04 1.90 1.84 1wheA18 ARG 86 HB3 -0.12 -0.04 0.05 -0.04 1.80 1.65 1wheA18 ARG 86 HG2 -0.42 0.02 0.09 -0.04 1.67 1.33 1wheA18 ARG 86 HG3 -0.29 0.05 -0.01 -0.04 1.67 1.38 1wheA18 ARG 86 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1wheA18 ARG 86 HD3 -0.03 0.02 0.02 -0.04 3.22 3.18