============================================================================= 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 16.192 3.912 7.110 -99.200 -91.000 PHE 22 1.000 6.385 -3.268 -5.145 -99.200 -91.000 PHE 28 1.000 5.841 0.661 -4.504 -99.200 -91.000 TRP 29 1.040 9.098 4.118 -4.832 -99.200 -91.000 TRP6 29 1.020 7.624 3.711 -2.982 -99.200 -91.000 TYR 32 0.840 5.785 7.719 -1.453 -99.200 -91.000 HIS 41 0.900 -13.655 7.237 3.310 -99.200 -91.000 HIS 48 0.900 -12.055 1.010 8.089 -99.200 -91.000 TYR 55 0.840 -8.154 2.772 -5.277 -99.200 -91.000 PHE 63 1.000 -22.242 -3.629 6.774 -99.200 -91.000 PHE 70 1.000 -25.924 -6.691 -2.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA15 ALA 1 HA 0.00 -0.03 0.20 -0.75 4.34 3.76 1wheA15 ALA 1 HB3 -0.00 -0.02 0.00 -0.04 1.41 1.35 1wheA15 ASN 2 H 0.00 0.23 0.06 -0.55 8.53 8.28 1wheA15 ASN 2 HA 0.02 0.18 0.77 -0.75 4.76 4.97 1wheA15 ASN 2 HB2 -0.01 0.06 -0.03 -0.04 2.88 2.85 1wheA15 ASN 2 HB3 0.01 -0.28 0.15 -0.04 2.79 2.62 1wheA15 ASN 2 HD21 0.01 -0.04 0.07 -0.04 7.03 7.03 1wheA15 ASN 2 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1wheA15 SER 3 H 0.04 -0.04 0.04 -0.55 8.46 7.96 1wheA15 SER 3 HA 0.05 0.26 0.76 -0.75 4.49 4.80 1wheA15 SER 3 HB2 0.05 0.12 -0.13 -0.04 3.95 3.95 1wheA15 SER 3 HB3 0.08 -0.18 0.14 -0.04 3.93 3.94 1wheA15 PHE 4 H 0.19 0.12 0.14 -0.55 8.34 8.24 1wheA15 PHE 4 HA 0.01 0.11 0.41 -0.75 4.62 4.40 1wheA15 PHE 4 HB2 0.02 0.07 0.13 -0.04 3.15 3.33 1wheA15 PHE 4 HB3 0.02 -0.12 0.17 -0.04 3.06 3.09 1wheA15 PHE 4 HD2 0.02 0.04 0.00 -0.04 7.28 7.31 1wheA15 PHE 4 HE2 0.03 -0.04 -0.04 -0.04 7.38 7.29 1wheA15 PHE 4 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.23 1wheA15 LEU 5 H -0.11 -0.01 -0.10 -0.55 8.37 7.60 1wheA15 LEU 5 HA -0.53 0.06 0.26 -0.75 4.35 3.39 1wheA15 LEU 5 HB2 -0.13 -0.01 0.05 -0.04 1.64 1.50 1wheA15 LEU 5 HB3 -0.21 0.12 0.01 -0.04 1.64 1.53 1wheA15 LEU 5 HG -0.20 -0.04 0.06 -0.04 1.64 1.41 1wheA15 LEU 5 HD13 -1.08 -0.04 -0.11 -0.04 0.93 -0.34 1wheA15 LEU 5 HD23 -0.04 -0.01 0.07 -0.04 0.89 0.86 1wheA15 VAL 8 H 0.00 0.17 0.14 -0.55 8.24 8.00 1wheA15 VAL 8 HA -0.02 -0.10 0.32 -0.75 4.13 3.57 1wheA15 VAL 8 HB -0.06 -0.18 -0.04 -0.04 2.12 1.80 1wheA15 VAL 8 HG13 0.09 0.02 0.08 -0.04 0.97 1.12 1wheA15 VAL 8 HG23 -0.38 0.03 -0.27 -0.04 0.95 0.28 1wheA15 LYS 9 H -0.04 0.11 0.11 -0.55 8.42 8.04 1wheA15 LYS 9 HA -0.05 0.21 0.46 -0.75 4.32 4.18 1wheA15 LYS 9 HB2 -0.03 -0.11 0.03 -0.04 1.87 1.72 1wheA15 LYS 9 HB3 -0.04 0.06 0.09 -0.04 1.79 1.86 1wheA15 LYS 9 HG2 -0.03 0.01 0.05 -0.04 1.46 1.46 1wheA15 LYS 9 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.46 1wheA15 LYS 9 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 1wheA15 LYS 9 HD3 -0.03 0.03 0.04 -0.04 1.68 1.68 1wheA15 LYS 9 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 1wheA15 LYS 9 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1wheA15 GLN 10 H -0.10 -0.04 -0.68 -0.55 8.47 7.10 1wheA15 GLN 10 HA -0.11 -0.10 0.24 -0.75 4.36 3.64 1wheA15 GLN 10 HB2 -0.22 0.04 -0.11 -0.04 2.15 1.81 1wheA15 GLN 10 HB3 -0.12 0.26 -0.03 -0.04 2.02 2.09 1wheA15 GLN 10 HG2 -0.13 -0.11 0.13 -0.04 2.40 2.24 1wheA15 GLN 10 HG3 -0.10 0.08 0.26 -0.04 2.39 2.58 1wheA15 GLN 10 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.88 1wheA15 GLN 10 HE22 -0.07 0.02 -0.09 -0.04 7.69 7.51 1wheA15 GLY 11 H -0.05 0.03 -0.26 -0.55 8.43 7.60 1wheA15 GLY 11 HA2 -0.05 0.27 0.81 -0.51 4.01 4.53 1wheA15 GLY 11 HA3 -0.04 0.03 0.27 -0.51 4.01 3.77 1wheA15 ASN 12 H -0.05 -0.00 -0.45 -0.55 8.53 7.49 1wheA15 ASN 12 HA -0.02 0.29 0.91 -0.75 4.76 5.18 1wheA15 ASN 12 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 1wheA15 ASN 12 HB3 0.01 -0.11 0.11 -0.04 2.79 2.76 1wheA15 ASN 12 HD21 -0.01 0.11 -0.36 -0.04 7.03 6.72 1wheA15 ASN 12 HD22 0.00 0.05 -0.04 -0.04 7.74 7.71 1wheA15 LEU 13 H -0.04 0.01 0.02 -0.55 8.37 7.82 1wheA15 LEU 13 HA -0.19 -0.02 0.11 -0.75 4.35 3.50 1wheA15 LEU 13 HB2 -0.23 0.04 -0.30 -0.04 1.64 1.11 1wheA15 LEU 13 HB3 -0.20 0.36 0.36 -0.04 1.64 2.12 1wheA15 LEU 13 HG -1.15 -0.05 -0.08 -0.04 1.64 0.32 1wheA15 LEU 13 HD13 -0.68 -0.07 -0.29 -0.04 0.93 -0.15 1wheA15 LEU 13 HD23 -1.26 0.05 -0.35 -0.04 0.89 -0.71 1wheA15 ARG 15 H 0.05 0.17 -0.09 -0.55 8.46 8.04 1wheA15 ARG 15 HA 0.07 0.08 0.09 -0.75 4.34 3.83 1wheA15 ARG 15 HB2 0.04 -0.03 0.05 -0.04 1.90 1.92 1wheA15 ARG 15 HB3 0.04 0.06 0.05 -0.04 1.80 1.90 1wheA15 ARG 15 HG2 0.05 0.01 0.01 -0.04 1.67 1.70 1wheA15 ARG 15 HG3 0.03 0.01 0.02 -0.04 1.67 1.69 1wheA15 ARG 15 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1wheA15 ARG 15 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 1wheA15 CYS 17 H 0.11 0.22 -0.30 -0.55 8.50 7.98 1wheA15 CYS 17 HA 0.19 -0.13 0.12 -0.75 4.58 4.01 1wheA15 CYS 17 HB2 0.10 -0.15 -0.22 -0.04 2.97 2.66 1wheA15 CYS 17 HB3 0.49 0.17 -0.20 -0.04 2.97 3.39 1wheA15 LEU 18 H 0.12 0.24 -0.34 -0.55 8.37 7.84 1wheA15 LEU 18 HA 0.05 0.32 0.62 -0.75 4.35 4.59 1wheA15 LEU 18 HB2 0.12 0.03 0.08 -0.04 1.64 1.83 1wheA15 LEU 18 HB3 -0.19 0.07 -0.07 -0.04 1.64 1.41 1wheA15 LEU 18 HG 0.12 -0.16 -0.33 -0.04 1.64 1.23 1wheA15 LEU 18 HD13 0.09 -0.02 0.07 -0.04 0.93 1.02 1wheA15 LEU 18 HD23 0.12 0.01 -0.02 -0.04 0.89 0.96 1wheA15 ALA 21 H 0.13 0.03 -0.06 -0.55 8.40 7.96 1wheA15 ALA 21 HA 0.20 0.32 -0.02 -0.75 4.34 4.09 1wheA15 ALA 21 HB3 0.16 -0.00 0.06 -0.04 1.41 1.58 1wheA15 CYS 22 H 0.20 -0.07 0.02 -0.55 8.50 8.10 1wheA15 CYS 22 HA 0.48 -0.02 0.27 -0.75 4.58 4.56 1wheA15 CYS 22 HB2 0.13 -0.12 0.15 -0.04 2.97 3.10 1wheA15 CYS 22 HB3 0.19 -0.04 0.08 -0.04 2.97 3.16 1wheA15 SER 23 H 0.14 -0.08 0.08 -0.55 8.46 8.05 1wheA15 SER 23 HA 0.17 0.33 1.00 -0.75 4.49 5.23 1wheA15 SER 23 HB2 0.06 -0.09 0.20 -0.04 3.95 4.08 1wheA15 SER 23 HB3 0.08 -0.05 0.22 -0.04 3.93 4.13 1wheA15 LEU 24 H 0.05 0.01 0.19 -0.55 8.37 8.08 1wheA15 LEU 24 HA 0.05 0.05 0.12 -0.75 4.35 3.81 1wheA15 LEU 24 HB2 0.14 0.08 -0.48 -0.04 1.64 1.34 1wheA15 LEU 24 HB3 0.10 -0.04 0.10 -0.04 1.64 1.76 1wheA15 LEU 24 HG 0.45 -0.02 0.13 -0.04 1.64 2.16 1wheA15 LEU 24 HD13 0.28 0.01 0.07 -0.04 0.93 1.26 1wheA15 LEU 24 HD23 0.18 -0.03 0.05 -0.04 0.89 1.05 1wheA15 ALA 27 H -0.07 0.02 0.14 -0.55 8.40 7.94 1wheA15 ALA 27 HA -0.12 0.07 0.21 -0.75 4.34 3.75 1wheA15 ALA 27 HB3 -0.13 -0.05 -0.18 -0.04 1.41 1.02 1wheA15 ARG 28 H -0.12 0.28 1.81 -0.55 8.46 9.88 1wheA15 ARG 28 HA -0.31 0.07 0.20 -0.75 4.34 3.55 1wheA15 ARG 28 HB2 -0.09 -0.05 0.17 -0.04 1.90 1.89 1wheA15 ARG 28 HB3 -0.10 0.28 0.25 -0.04 1.80 2.18 1wheA15 ARG 28 HG2 -0.03 0.02 0.11 -0.04 1.67 1.73 1wheA15 ARG 28 HG3 -0.06 -0.08 0.14 -0.04 1.67 1.63 1wheA15 ARG 28 HD2 -0.04 -0.02 0.00 -0.04 3.22 3.12 1wheA15 ARG 28 HD3 -0.04 -0.02 0.10 -0.04 3.22 3.21 1wheA15 VAL 30 H -0.09 0.40 -0.19 -0.55 8.24 7.80 1wheA15 VAL 30 HA -0.03 -0.08 0.22 -0.75 4.13 3.49 1wheA15 VAL 30 HB -0.09 0.06 -0.13 -0.04 2.12 1.93 1wheA15 VAL 30 HG13 -0.02 0.04 -0.06 -0.04 0.97 0.89 1wheA15 VAL 30 HG23 -0.06 -0.03 0.07 -0.04 0.95 0.89 1wheA15 PHE 31 H 0.04 0.17 0.55 -0.55 8.34 8.55 1wheA15 PHE 31 HA -0.22 0.17 0.61 -0.75 4.62 4.43 1wheA15 PHE 31 HB2 -0.26 0.20 -0.08 -0.04 3.15 2.97 1wheA15 PHE 31 HB3 -0.19 -0.05 0.17 -0.04 3.06 2.95 1wheA15 PHE 31 HD2 -0.33 0.23 -0.02 -0.04 7.28 7.12 1wheA15 PHE 31 HE2 -0.53 -0.04 -0.18 -0.04 7.38 6.59 1wheA15 PHE 31 HZ -1.21 -0.00 -0.12 -0.04 7.32 5.94 1wheA15 ASP 33 H -0.09 0.12 0.13 -0.55 8.40 8.01 1wheA15 ASP 33 HA -0.05 -0.05 0.37 -0.75 4.63 4.15 1wheA15 ASP 33 HB2 -0.26 0.01 -0.14 -0.04 2.71 2.28 1wheA15 ASP 33 HB3 -0.09 -0.21 -0.02 -0.04 2.70 2.34 1wheA15 ALA 34 H -0.00 0.17 0.10 -0.55 8.40 8.13 1wheA15 ALA 34 HA 0.05 0.19 0.47 -0.75 4.34 4.29 1wheA15 ALA 34 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1wheA15 GLN 36 H 0.03 0.07 -0.20 -0.55 8.47 7.82 1wheA15 GLN 36 HA 0.14 -0.02 0.29 -0.75 4.36 4.02 1wheA15 GLN 36 HB2 0.01 0.01 -0.08 -0.04 2.15 2.05 1wheA15 GLN 36 HB3 -0.03 0.04 -0.09 -0.04 2.02 1.90 1wheA15 GLN 36 HG2 -0.09 -0.06 0.04 -0.04 2.40 2.25 1wheA15 GLN 36 HG3 -0.36 0.03 -0.04 -0.04 2.39 1.98 1wheA15 GLN 36 HE21 -0.14 -0.01 -0.00 -0.04 6.97 6.78 1wheA15 GLN 36 HE22 -0.11 0.01 -0.02 -0.04 7.69 7.54 1wheA15 THR 37 H 0.27 0.37 -0.37 -0.55 8.28 8.01 1wheA15 THR 37 HA 0.34 -0.05 0.27 -0.75 4.39 4.19 1wheA15 THR 37 HB 0.10 -0.04 0.10 -0.04 4.32 4.44 1wheA15 THR 37 HG23 0.15 0.02 0.14 -0.04 1.22 1.49 1wheA15 ASP 38 H 0.17 0.19 -0.47 -0.55 8.40 7.74 1wheA15 ASP 38 HA 0.13 0.03 0.28 -0.75 4.63 4.32 1wheA15 ASP 38 HB2 0.10 0.06 -0.08 -0.04 2.71 2.75 1wheA15 ASP 38 HB3 0.09 -0.01 0.03 -0.04 2.70 2.77 1wheA15 PHE 40 H 0.36 0.27 0.04 -0.55 8.34 8.46 1wheA15 PHE 40 HA 0.25 0.11 0.29 -0.75 4.62 4.52 1wheA15 PHE 40 HB2 0.42 -0.12 -0.10 -0.04 3.15 3.31 1wheA15 PHE 40 HB3 0.27 0.08 -0.44 -0.04 3.06 2.93 1wheA15 PHE 40 HD2 -0.08 -0.04 -0.11 -0.04 7.28 7.01 1wheA15 PHE 40 HE2 -1.06 -0.05 -0.14 -0.04 7.38 6.08 1wheA15 PHE 40 HZ -1.68 0.29 -0.12 -0.04 7.32 5.77 1wheA15 TRP 41 H 0.40 0.17 -0.28 -0.55 7.97 7.71 1wheA15 TRP 41 HA -0.52 0.04 0.56 -0.75 4.62 3.95 1wheA15 TRP 41 HB2 -0.05 0.05 0.19 -0.04 3.23 3.38 1wheA15 TRP 41 HB3 -0.08 -0.01 0.16 -0.04 3.23 3.26 1wheA15 TRP 41 HD1 -0.04 -0.00 0.02 -0.04 7.22 7.16 1wheA15 TRP 41 HE1 -0.04 0.06 -0.04 -0.04 10.20 10.14 1wheA15 TRP 41 HE3 -2.21 0.02 -0.51 -0.04 7.59 4.85 1wheA15 TRP 41 HZ2 -0.18 0.02 -0.15 -0.04 7.44 7.09 1wheA15 TRP 41 HZ3 -0.82 -0.07 -0.13 -0.04 7.13 6.07 1wheA15 TRP 41 HH2 -0.44 -0.13 -0.33 -0.04 7.19 6.26 1wheA15 SER 42 H 0.28 0.19 0.18 -0.55 8.46 8.57 1wheA15 SER 42 HA 0.09 -0.05 0.45 -0.75 4.49 4.23 1wheA15 SER 42 HB2 0.09 0.00 0.15 -0.04 3.95 4.15 1wheA15 SER 42 HB3 0.10 0.10 -0.27 -0.04 3.93 3.81 1wheA15 LYS 43 H 0.01 0.18 0.25 -0.55 8.42 8.31 1wheA15 LYS 43 HA -0.09 0.17 0.83 -0.75 4.32 4.48 1wheA15 LYS 43 HB2 -0.02 -0.06 0.04 -0.04 1.87 1.79 1wheA15 LYS 43 HB3 -0.04 -0.03 0.19 -0.04 1.79 1.86 1wheA15 LYS 43 HG2 -0.06 -0.03 0.05 -0.04 1.46 1.37 1wheA15 LYS 43 HG3 -0.10 0.06 0.03 -0.04 1.46 1.41 1wheA15 LYS 43 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1wheA15 LYS 43 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1wheA15 LYS 43 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1wheA15 LYS 43 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.91 1wheA15 TYR 44 H -0.21 0.17 -0.53 -0.55 8.29 7.17 1wheA15 TYR 44 HA -0.36 -0.01 0.40 -0.75 4.56 3.84 1wheA15 TYR 44 HB2 -1.53 0.02 0.12 -0.04 3.06 1.63 1wheA15 TYR 44 HB3 -1.10 -0.01 0.08 -0.04 2.98 1.91 1wheA15 TYR 44 HD2 -0.67 -0.04 -0.05 -0.04 7.15 6.34 1wheA15 TYR 44 HE2 -0.21 -0.02 -0.07 -0.04 6.85 6.50 1wheA15 LYS 45 H -0.10 0.10 0.40 -0.55 8.42 8.27 1wheA15 LYS 45 HA -0.46 0.12 0.84 -0.75 4.32 4.07 1wheA15 LYS 45 HB2 -0.12 0.04 0.14 -0.04 1.87 1.89 1wheA15 LYS 45 HB3 -0.15 -0.08 0.21 -0.04 1.79 1.73 1wheA15 LYS 45 HG2 -0.27 0.02 -0.82 -0.04 1.46 0.34 1wheA15 LYS 45 HG3 -0.14 -0.09 -0.05 -0.04 1.46 1.14 1wheA15 LYS 45 HD2 -0.15 -0.07 0.01 -0.04 1.69 1.43 1wheA15 LYS 45 HD3 -0.24 -0.02 0.09 -0.04 1.68 1.46 1wheA15 LYS 45 HE2 -0.32 0.07 -0.17 -0.04 2.99 2.53 1wheA15 LYS 45 HE3 -0.19 -0.08 -0.03 -0.04 2.99 2.65 1wheA15 ASP 46 H 0.02 -0.03 0.07 -0.55 8.40 7.91 1wheA15 ASP 46 HA 0.08 -0.13 0.40 -0.75 4.63 4.23 1wheA15 ASP 46 HB2 -0.01 -0.04 -0.31 -0.04 2.71 2.30 1wheA15 ASP 46 HB3 -0.02 0.23 0.38 -0.04 2.70 3.24 1wheA15 GLY 47 H 0.07 0.01 0.10 -0.55 8.43 8.07 1wheA15 GLY 47 HA2 0.04 0.33 0.86 -0.51 4.01 4.73 1wheA15 GLY 47 HA3 0.09 0.01 0.34 -0.51 4.01 3.94 1wheA15 ASP 48 H 0.06 0.23 0.07 -0.55 8.40 8.21 1wheA15 ASP 48 HA -0.03 0.24 0.62 -0.75 4.63 4.72 1wheA15 ASP 48 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 1wheA15 ASP 48 HB3 -0.03 -0.07 0.18 -0.04 2.70 2.75 1wheA15 GLN 49 H -0.03 0.10 -0.70 -0.55 8.47 7.29 1wheA15 GLN 49 HA -1.71 0.05 0.21 -0.75 4.36 2.15 1wheA15 GLN 49 HB2 -0.09 0.07 -0.24 -0.04 2.15 1.84 1wheA15 GLN 49 HB3 -0.09 -0.03 -0.11 -0.04 2.02 1.75 1wheA15 GLN 49 HG2 0.32 0.13 -0.30 -0.04 2.40 2.51 1wheA15 GLN 49 HG3 0.26 -0.03 -0.18 -0.04 2.39 2.40 1wheA15 GLN 49 HE21 -0.05 -0.20 -0.23 -0.04 6.97 6.46 1wheA15 GLN 49 HE22 0.02 0.15 -0.08 -0.04 7.69 7.73 1wheA15 CYS 50 H -0.15 0.05 -0.99 -0.55 8.50 6.87 1wheA15 CYS 50 HA -0.15 0.11 0.82 -0.75 4.58 4.59 1wheA15 CYS 50 HB2 -0.07 0.05 0.06 -0.04 2.97 2.98 1wheA15 CYS 50 HB3 -0.22 -0.01 0.13 -0.04 2.97 2.83 1wheA15 GLU 51 H -0.09 0.52 0.01 -0.55 8.60 8.49 1wheA15 GLU 51 HA 0.01 0.13 0.54 -0.75 4.29 4.20 1wheA15 GLU 51 HB2 -0.04 0.08 0.19 -0.04 2.09 2.28 1wheA15 GLU 51 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.93 1wheA15 GLU 51 HG2 -0.01 0.05 0.08 -0.04 2.34 2.42 1wheA15 GLU 51 HG3 -0.02 -0.09 0.07 -0.04 2.34 2.26 1wheA15 GLY 52 H 0.01 0.04 -0.13 -0.55 8.43 7.80 1wheA15 GLY 52 HA2 -0.02 0.24 0.69 -0.51 4.01 4.41 1wheA15 GLY 52 HA3 -0.00 0.00 0.21 -0.51 4.01 3.71 1wheA15 HIS 53 H 0.25 0.05 -0.37 -0.55 8.41 7.79 1wheA15 HIS 53 HA -0.05 -0.02 0.34 -0.75 4.63 4.14 1wheA15 HIS 53 HB2 -0.05 0.15 -0.18 -0.04 3.26 3.15 1wheA15 HIS 53 HB3 -0.05 0.02 0.03 -0.04 3.20 3.16 1wheA15 HIS 53 HD2 -0.07 0.03 -0.07 -0.04 6.97 6.82 1wheA15 HIS 53 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.71 1wheA15 PRO 54 HA 0.01 0.09 0.23 -0.51 4.44 4.26 1wheA15 PRO 54 HB2 0.04 0.01 -0.11 -0.04 2.28 2.18 1wheA15 PRO 54 HB3 0.03 0.00 0.02 -0.04 2.02 2.04 1wheA15 PRO 54 HG2 -0.11 0.09 0.07 -0.04 2.03 2.04 1wheA15 PRO 54 HG3 -0.17 0.01 0.02 -0.04 2.03 1.85 1wheA15 PRO 54 HD2 -0.10 0.10 0.23 -0.04 3.68 3.87 1wheA15 PRO 54 HD3 -0.07 -0.13 0.05 -0.04 3.65 3.46 1wheA15 CYS 55 H -0.01 -0.03 -0.60 -0.55 8.50 7.31 1wheA15 CYS 55 HA -0.01 0.02 0.44 -0.75 4.58 4.27 1wheA15 CYS 55 HB2 -0.04 0.01 -0.17 -0.04 2.97 2.73 1wheA15 CYS 55 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.93 1wheA15 LEU 56 H -0.03 0.20 0.10 -0.55 8.37 8.09 1wheA15 LEU 56 HA -0.03 0.13 0.54 -0.75 4.35 4.24 1wheA15 LEU 56 HB2 -0.04 0.29 -0.15 -0.04 1.64 1.70 1wheA15 LEU 56 HB3 -0.01 -0.13 0.09 -0.04 1.64 1.54 1wheA15 LEU 56 HG -0.03 0.03 0.15 -0.04 1.64 1.75 1wheA15 LEU 56 HD13 -0.03 -0.06 0.02 -0.04 0.93 0.82 1wheA15 LEU 56 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 1wheA15 ASN 57 H -0.04 0.13 0.12 -0.55 8.53 8.20 1wheA15 ASN 57 HA -0.10 0.00 0.29 -0.75 4.76 4.21 1wheA15 ASN 57 HB2 -0.25 0.21 -0.23 -0.04 2.88 2.56 1wheA15 ASN 57 HB3 -0.98 -0.08 0.16 -0.04 2.79 1.85 1wheA15 ASN 57 HD21 0.30 0.03 -0.10 -0.04 7.03 7.22 1wheA15 ASN 57 HD22 0.60 -0.05 -0.04 -0.04 7.74 8.21 1wheA15 GLN 58 H -0.12 0.08 -0.27 -0.55 8.47 7.62 1wheA15 GLN 58 HA -0.11 0.00 0.25 -0.75 4.36 3.75 1wheA15 GLN 58 HB2 -0.20 -0.09 -0.79 -0.04 2.15 1.03 1wheA15 GLN 58 HB3 -0.23 0.01 0.26 -0.04 2.02 2.02 1wheA15 GLN 58 HG2 -0.09 0.02 0.07 -0.04 2.40 2.36 1wheA15 GLN 58 HG3 -0.08 -0.05 -0.04 -0.04 2.39 2.19 1wheA15 GLN 58 HE21 -0.18 0.11 0.13 -0.04 6.97 6.99 1wheA15 GLN 58 HE22 -0.09 -0.05 0.06 -0.04 7.69 7.56 1wheA15 GLY 59 H -0.18 0.25 -0.73 -0.55 8.43 7.22 1wheA15 GLY 59 HA2 -0.20 -0.09 0.34 -0.51 4.01 3.55 1wheA15 GLY 59 HA3 -0.11 -0.02 0.33 -0.51 4.01 3.70 1wheA15 HIS 60 H 0.01 0.24 0.26 -0.55 8.41 8.37 1wheA15 HIS 60 HA -0.10 0.12 0.59 -0.75 4.63 4.50 1wheA15 HIS 60 HB2 -0.04 -0.01 -0.25 -0.04 3.26 2.93 1wheA15 HIS 60 HB3 -0.04 -0.06 -0.19 -0.04 3.20 2.87 1wheA15 HIS 60 HD2 -0.09 -0.10 0.10 -0.04 6.97 6.83 1wheA15 HIS 60 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.64 1wheA15 CYS 61 H 0.03 0.23 0.10 -0.55 8.50 8.31 1wheA15 CYS 61 HA 0.01 0.21 0.97 -0.75 4.58 5.02 1wheA15 CYS 61 HB2 -0.07 0.07 0.06 -0.04 2.97 2.98 1wheA15 CYS 61 HB3 -0.12 -0.07 0.08 -0.04 2.97 2.82 1wheA15 LYS 62 H 0.04 0.18 -0.04 -0.55 8.42 8.03 1wheA15 LYS 62 HA -0.02 0.17 0.34 -0.75 4.32 4.06 1wheA15 LYS 62 HB2 0.04 -0.03 0.03 -0.04 1.87 1.86 1wheA15 LYS 62 HB3 0.03 0.02 0.02 -0.04 1.79 1.82 1wheA15 LYS 62 HG2 0.01 0.01 -0.06 -0.04 1.46 1.37 1wheA15 LYS 62 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.37 1wheA15 LYS 62 HD2 0.01 -0.09 -0.26 -0.04 1.69 1.31 1wheA15 LYS 62 HD3 0.01 0.03 -0.16 -0.04 1.68 1.52 1wheA15 LYS 62 HE2 -0.08 0.02 -0.17 -0.04 2.99 2.72 1wheA15 LYS 62 HE3 -0.07 -0.03 -0.47 -0.04 2.99 2.38 1wheA15 GLY 64 H 0.21 0.17 0.03 -0.55 8.43 8.31 1wheA15 GLY 64 HA2 0.17 -0.11 0.20 -0.51 4.01 3.75 1wheA15 GLY 64 HA3 0.16 -0.06 0.12 -0.51 4.01 3.71 1wheA15 ILE 65 H 0.20 0.12 0.07 -0.55 8.25 8.09 1wheA15 ILE 65 HA 0.15 -0.14 0.37 -0.75 4.18 3.81 1wheA15 ILE 65 HB 0.25 0.02 0.12 -0.04 1.89 2.24 1wheA15 ILE 65 HG12 0.00 0.05 0.02 -0.04 1.49 1.51 1wheA15 ILE 65 HG13 0.15 -0.05 0.13 -0.04 1.21 1.40 1wheA15 ILE 65 HG23 0.07 0.03 0.01 -0.04 0.93 1.00 1wheA15 ILE 65 HD13 0.29 0.01 -0.02 -0.04 0.88 1.12 1wheA15 GLY 66 H 0.17 -0.09 0.09 -0.55 8.43 8.05 1wheA15 GLY 66 HA2 0.12 -0.07 0.37 -0.51 4.01 3.92 1wheA15 GLY 66 HA3 0.15 0.21 0.94 -0.51 4.01 4.80 1wheA15 ASP 67 H 0.13 0.28 -0.05 -0.55 8.40 8.22 1wheA15 ASP 67 HA -0.26 0.15 0.92 -0.75 4.63 4.69 1wheA15 ASP 67 HB2 -0.02 -0.00 0.05 -0.04 2.71 2.70 1wheA15 ASP 67 HB3 -0.19 0.01 0.16 -0.04 2.70 2.63 1wheA15 TYR 68 H -0.72 0.21 0.20 -0.55 8.29 7.43 1wheA15 TYR 68 HA 0.04 0.14 0.63 -0.75 4.56 4.61 1wheA15 TYR 68 HB2 0.02 -0.04 0.19 -0.04 3.06 3.18 1wheA15 TYR 68 HB3 0.04 0.01 -0.08 -0.04 2.98 2.90 1wheA15 TYR 68 HD2 0.03 0.06 -0.36 -0.04 7.15 6.84 1wheA15 TYR 68 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 1wheA15 THR 69 H 0.23 0.11 0.23 -0.55 8.28 8.30 1wheA15 THR 69 HA 0.09 0.18 0.68 -0.75 4.39 4.59 1wheA15 THR 69 HB 0.05 0.05 0.14 -0.04 4.32 4.51 1wheA15 THR 69 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 1wheA15 CYS 70 H 0.05 0.25 0.23 -0.55 8.50 8.48 1wheA15 CYS 70 HA 0.04 0.23 0.90 -0.75 4.58 4.99 1wheA15 CYS 70 HB2 0.04 -0.03 -0.07 -0.04 2.97 2.87 1wheA15 CYS 70 HB3 0.02 0.03 -0.10 -0.04 2.97 2.88 1wheA15 THR 71 H 0.03 0.32 0.30 -0.55 8.28 8.38 1wheA15 THR 71 HA 0.03 0.15 0.92 -0.75 4.39 4.74 1wheA15 THR 71 HB 0.06 0.04 -0.01 -0.04 4.32 4.36 1wheA15 THR 71 HG23 0.06 0.02 -0.26 -0.04 1.22 1.01 1wheA15 CYS 72 H 0.04 0.15 0.12 -0.55 8.50 8.26 1wheA15 CYS 72 HA -0.03 0.11 0.66 -0.75 4.58 4.57 1wheA15 CYS 72 HB2 0.15 0.34 -0.12 -0.04 2.97 3.29 1wheA15 CYS 72 HB3 0.17 -0.02 -0.10 -0.04 2.97 2.98 1wheA15 ALA 73 H -0.20 0.18 0.07 -0.55 8.40 7.90 1wheA15 ALA 73 HA 0.06 0.07 0.27 -0.75 4.34 3.98 1wheA15 ALA 73 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1wheA15 GLU 74 H 0.15 0.12 0.14 -0.55 8.60 8.46 1wheA15 GLU 74 HA 0.09 0.12 0.44 -0.75 4.29 4.19 1wheA15 GLU 74 HB2 0.07 0.03 0.15 -0.04 2.09 2.30 1wheA15 GLU 74 HB3 0.09 -0.08 0.15 -0.04 1.99 2.12 1wheA15 GLU 74 HG2 0.04 -0.02 -0.10 -0.04 2.34 2.22 1wheA15 GLU 74 HG3 0.05 0.03 -0.11 -0.04 2.34 2.26 1wheA15 GLY 75 H 0.20 0.05 -0.21 -0.55 8.43 7.92 1wheA15 GLY 75 HA2 -0.04 0.20 0.65 -0.51 4.01 4.31 1wheA15 GLY 75 HA3 -0.14 -0.08 0.35 -0.51 4.01 3.63 1wheA15 PHE 76 H 0.19 0.63 -0.66 -0.55 8.34 7.95 1wheA15 PHE 76 HA 0.05 0.07 1.04 -0.75 4.62 5.03 1wheA15 PHE 76 HB2 0.02 -0.02 -0.11 -0.04 3.15 3.00 1wheA15 PHE 76 HB3 0.02 0.14 0.10 -0.04 3.06 3.28 1wheA15 PHE 76 HD2 0.03 0.01 -0.30 -0.04 7.28 6.97 1wheA15 PHE 76 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.25 1wheA15 PHE 76 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1wheA15 GLU 77 H 0.20 0.61 0.23 -0.55 8.60 9.10 1wheA15 GLU 77 HA 0.09 0.17 0.60 -0.75 4.29 4.39 1wheA15 GLU 77 HB2 0.08 -0.11 0.16 -0.04 2.09 2.17 1wheA15 GLU 77 HB3 0.08 0.15 -0.25 -0.04 1.99 1.93 1wheA15 GLU 77 HG2 0.11 -0.03 -0.25 -0.04 2.34 2.13 1wheA15 GLU 77 HG3 0.21 -0.03 -0.40 -0.04 2.34 2.07 1wheA15 GLY 78 H 0.05 0.16 0.12 -0.55 8.43 8.21 1wheA15 GLY 78 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 1wheA15 GLY 78 HA3 -0.26 0.10 0.74 -0.51 4.01 4.09 1wheA15 LYS 79 H -0.12 0.16 0.13 -0.55 8.42 8.04 1wheA15 LYS 79 HA -0.03 0.12 0.40 -0.75 4.32 4.06 1wheA15 LYS 79 HB2 -0.04 0.05 0.17 -0.04 1.87 2.01 1wheA15 LYS 79 HB3 -0.09 -0.12 0.21 -0.04 1.79 1.75 1wheA15 LYS 79 HG2 -0.02 0.03 0.01 -0.04 1.46 1.43 1wheA15 LYS 79 HG3 -0.03 0.06 -0.28 -0.04 1.46 1.16 1wheA15 LYS 79 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1wheA15 LYS 79 HD3 -0.01 -0.00 0.08 -0.04 1.68 1.70 1wheA15 LYS 79 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1wheA15 LYS 79 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1wheA15 ASN 80 H -0.14 0.08 -0.03 -0.55 8.53 7.89 1wheA15 ASN 80 HA -0.04 0.20 0.50 -0.75 4.76 4.67 1wheA15 ASN 80 HB2 -0.11 -0.08 0.09 -0.04 2.88 2.74 1wheA15 ASN 80 HB3 -0.05 0.07 0.20 -0.04 2.79 2.97 1wheA15 ASN 80 HD21 -0.01 0.07 -0.00 -0.04 7.03 7.05 1wheA15 ASN 80 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 1wheA15 CYS 81 H -0.09 0.43 -1.30 -0.55 8.50 7.00 1wheA15 CYS 81 HA 0.02 0.19 0.02 -0.75 4.58 4.05 1wheA15 CYS 81 HB2 -0.03 0.14 -0.22 -0.04 2.97 2.82 1wheA15 CYS 81 HB3 0.04 -0.05 0.03 -0.04 2.97 2.95 1wheA15 GLU 82 H -0.26 -0.17 -0.85 -0.55 8.60 6.78 1wheA15 GLU 82 HA -0.01 0.06 0.30 -0.75 4.29 3.89 1wheA15 GLU 82 HB2 -0.07 0.03 0.01 -0.04 2.09 2.02 1wheA15 GLU 82 HB3 -0.13 0.02 0.03 -0.04 1.99 1.87 1wheA15 GLU 82 HG2 -0.49 -0.21 -0.06 -0.04 2.34 1.54 1wheA15 GLU 82 HG3 -1.67 0.03 -0.11 -0.04 2.34 0.55 1wheA15 PHE 83 H -0.11 0.14 -0.63 -0.55 8.34 7.18 1wheA15 PHE 83 HA 0.05 0.15 0.82 -0.75 4.62 4.89 1wheA15 PHE 83 HB2 0.04 0.03 -0.13 -0.04 3.15 3.05 1wheA15 PHE 83 HB3 0.01 0.03 -0.12 -0.04 3.06 2.95 1wheA15 PHE 83 HD2 0.03 0.15 -0.33 -0.04 7.28 7.08 1wheA15 PHE 83 HE2 0.02 0.02 -0.07 -0.04 7.38 7.32 1wheA15 PHE 83 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 1wheA15 SER 84 H 0.13 0.20 0.08 -0.55 8.46 8.33 1wheA15 SER 84 HA -0.60 0.23 1.06 -0.75 4.49 4.42 1wheA15 SER 84 HB2 -0.68 -0.02 0.02 -0.04 3.95 3.23 1wheA15 SER 84 HB3 0.16 0.03 -0.05 -0.04 3.93 4.03 1wheA15 THR 85 H -0.28 0.33 -0.03 -0.55 8.28 7.75 1wheA15 THR 85 HA -0.08 0.03 0.34 -0.75 4.39 3.92 1wheA15 THR 85 HB -0.06 0.01 -0.02 -0.04 4.32 4.21 1wheA15 THR 85 HG23 -0.04 -0.00 -0.26 -0.04 1.22 0.88 1wheA15 ARG 86 H -0.26 0.14 -0.06 -0.55 8.46 7.73 1wheA15 ARG 86 HA -0.08 0.08 0.21 -0.75 4.34 3.79 1wheA15 ARG 86 HB2 -0.18 -0.02 0.10 -0.04 1.90 1.76 1wheA15 ARG 86 HB3 -0.08 0.03 0.04 -0.04 1.80 1.75 1wheA15 ARG 86 HG2 -0.03 0.02 0.02 -0.04 1.67 1.63 1wheA15 ARG 86 HG3 -0.05 0.02 -0.01 -0.04 1.67 1.59 1wheA15 ARG 86 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1wheA15 ARG 86 HD3 -0.06 -0.06 0.03 -0.04 3.22 3.09