============================================================================= 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 17.290 5.316 -3.611 -99.200 -91.000 PHE 22 1.000 8.894 -3.483 4.546 -99.200 -91.000 PHE 28 1.000 7.092 -4.398 0.906 -99.200 -91.000 TRP 29 1.040 8.958 -5.843 -2.709 -99.200 -91.000 TRP6 29 1.020 7.646 -3.833 -2.754 -99.200 -91.000 TYR 32 0.840 3.256 -3.059 -4.724 -99.200 -91.000 HIS 41 0.900 -11.578 3.333 -6.330 -99.200 -91.000 HIS 48 0.900 -12.912 9.174 0.086 -99.200 -91.000 TYR 55 0.840 -9.412 -3.388 -0.979 -99.200 -91.000 PHE 63 1.000 -25.152 6.511 0.115 -99.200 -91.000 PHE 70 1.000 -27.503 -3.632 0.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA1 ALA 1 HA 0.01 -0.15 0.23 -0.75 4.34 3.67 1wheA1 ALA 1 HB3 0.00 -0.02 0.00 -0.04 1.41 1.35 1wheA1 ASN 2 H 0.02 -0.00 0.07 -0.55 8.53 8.07 1wheA1 ASN 2 HA 0.04 -0.06 0.34 -0.75 4.76 4.32 1wheA1 ASN 2 HB2 0.01 0.27 -0.37 -0.04 2.88 2.75 1wheA1 ASN 2 HB3 0.04 -0.27 0.15 -0.04 2.79 2.66 1wheA1 ASN 2 HD21 0.06 -0.07 0.08 -0.04 7.03 7.07 1wheA1 ASN 2 HD22 0.04 0.00 0.03 -0.04 7.74 7.77 1wheA1 SER 3 H 0.07 -0.19 0.16 -0.55 8.46 7.96 1wheA1 SER 3 HA 0.04 0.25 0.65 -0.75 4.49 4.68 1wheA1 SER 3 HB2 0.08 -0.09 -0.00 -0.04 3.95 3.90 1wheA1 SER 3 HB3 0.05 0.02 0.05 -0.04 3.93 4.01 1wheA1 PHE 4 H 0.19 -0.13 0.16 -0.55 8.34 8.01 1wheA1 PHE 4 HA 0.01 0.13 0.49 -0.75 4.62 4.50 1wheA1 PHE 4 HB2 0.02 0.06 0.14 -0.04 3.15 3.33 1wheA1 PHE 4 HB3 0.02 -0.16 0.24 -0.04 3.06 3.11 1wheA1 PHE 4 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 1wheA1 PHE 4 HE2 0.02 -0.04 -0.11 -0.04 7.38 7.21 1wheA1 PHE 4 HZ 0.02 0.01 -0.14 -0.04 7.32 7.16 1wheA1 LEU 5 H 0.02 -0.03 0.01 -0.55 8.37 7.83 1wheA1 LEU 5 HA -0.59 0.13 0.16 -0.75 4.35 3.30 1wheA1 LEU 5 HB2 -0.12 0.07 0.04 -0.04 1.64 1.58 1wheA1 LEU 5 HB3 -0.16 -0.05 0.04 -0.04 1.64 1.43 1wheA1 LEU 5 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1wheA1 LEU 5 HD13 0.18 -0.02 0.08 -0.04 0.93 1.13 1wheA1 LEU 5 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 1wheA1 VAL 8 H -0.16 0.17 0.14 -0.55 8.24 7.84 1wheA1 VAL 8 HA -0.09 -0.08 0.28 -0.75 4.13 3.49 1wheA1 VAL 8 HB -0.19 -0.05 0.06 -0.04 2.12 1.90 1wheA1 VAL 8 HG13 -0.42 -0.01 -0.21 -0.04 0.97 0.29 1wheA1 VAL 8 HG23 -0.36 -0.10 -0.01 -0.04 0.95 0.45 1wheA1 LYS 9 H -0.06 0.12 0.13 -0.55 8.42 8.07 1wheA1 LYS 9 HA -0.04 0.04 0.37 -0.75 4.32 3.93 1wheA1 LYS 9 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.90 1wheA1 LYS 9 HB3 -0.03 0.00 0.05 -0.04 1.79 1.78 1wheA1 LYS 9 HG2 -0.03 -0.02 0.12 -0.04 1.46 1.49 1wheA1 LYS 9 HG3 -0.02 0.00 0.08 -0.04 1.46 1.48 1wheA1 LYS 9 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 1wheA1 LYS 9 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.66 1wheA1 LYS 9 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1wheA1 LYS 9 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1wheA1 GLN 10 H -0.10 0.08 -0.53 -0.55 8.47 7.38 1wheA1 GLN 10 HA -0.08 0.04 0.31 -0.75 4.36 3.88 1wheA1 GLN 10 HB2 -0.04 -0.04 -0.55 -0.04 2.15 1.48 1wheA1 GLN 10 HB3 -0.04 -0.06 -0.07 -0.04 2.02 1.81 1wheA1 GLN 10 HG2 -0.04 -0.16 0.15 -0.04 2.40 2.31 1wheA1 GLN 10 HG3 -0.04 0.25 0.36 -0.04 2.39 2.91 1wheA1 GLN 10 HE21 -0.03 -0.06 0.03 -0.04 6.97 6.87 1wheA1 GLN 10 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.61 1wheA1 GLY 11 H -0.05 0.11 0.09 -0.55 8.43 8.02 1wheA1 GLY 11 HA2 -0.07 0.03 0.38 -0.51 4.01 3.84 1wheA1 GLY 11 HA3 -0.02 -0.05 0.43 -0.51 4.01 3.87 1wheA1 ASN 12 H 0.02 0.12 0.08 -0.55 8.53 8.21 1wheA1 ASN 12 HA -0.00 0.15 0.37 -0.75 4.76 4.53 1wheA1 ASN 12 HB2 0.09 0.22 -0.31 -0.04 2.88 2.84 1wheA1 ASN 12 HB3 0.08 -0.18 0.11 -0.04 2.79 2.75 1wheA1 ASN 12 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 1wheA1 ASN 12 HD22 0.01 0.18 0.13 -0.04 7.74 8.02 1wheA1 LEU 13 H 0.02 0.04 0.14 -0.55 8.37 8.02 1wheA1 LEU 13 HA 0.01 0.30 0.56 -0.75 4.35 4.46 1wheA1 LEU 13 HB2 -0.16 0.10 -0.23 -0.04 1.64 1.31 1wheA1 LEU 13 HB3 -0.12 -0.05 0.01 -0.04 1.64 1.44 1wheA1 LEU 13 HG -0.52 -0.02 0.05 -0.04 1.64 1.11 1wheA1 LEU 13 HD13 -0.96 0.05 0.10 -0.04 0.93 0.08 1wheA1 LEU 13 HD23 -0.34 -0.01 -0.02 -0.04 0.89 0.49 1wheA1 ARG 15 H 0.09 0.16 0.04 -0.55 8.46 8.19 1wheA1 ARG 15 HA 0.14 0.11 0.12 -0.75 4.34 3.96 1wheA1 ARG 15 HB2 0.07 -0.01 0.09 -0.04 1.90 2.01 1wheA1 ARG 15 HB3 0.08 0.07 0.07 -0.04 1.80 1.98 1wheA1 ARG 15 HG2 0.09 0.01 0.05 -0.04 1.67 1.78 1wheA1 ARG 15 HG3 0.06 -0.03 0.05 -0.04 1.67 1.71 1wheA1 ARG 15 HD2 0.08 0.03 0.03 -0.04 3.22 3.32 1wheA1 ARG 15 HD3 0.06 0.02 0.02 -0.04 3.22 3.28 1wheA1 CYS 17 H 0.12 0.12 -0.09 -0.55 8.50 8.10 1wheA1 CYS 17 HA 0.07 -0.12 0.17 -0.75 4.58 3.95 1wheA1 CYS 17 HB2 0.07 -0.07 -0.17 -0.04 2.97 2.76 1wheA1 CYS 17 HB3 0.07 0.13 -0.37 -0.04 2.97 2.77 1wheA1 LEU 18 H 0.15 0.23 -2.99 -0.55 8.37 5.21 1wheA1 LEU 18 HA 0.34 0.26 0.67 -0.75 4.35 4.87 1wheA1 LEU 18 HB2 0.53 -0.03 -0.12 -0.04 1.64 1.99 1wheA1 LEU 18 HB3 0.24 0.00 0.04 -0.04 1.64 1.89 1wheA1 LEU 18 HG 0.40 0.00 0.03 -0.04 1.64 2.03 1wheA1 LEU 18 HD13 0.20 -0.00 0.06 -0.04 0.93 1.15 1wheA1 LEU 18 HD23 0.16 0.02 0.09 -0.04 0.89 1.13 1wheA1 ALA 21 H -0.18 0.11 0.08 -0.55 8.40 7.87 1wheA1 ALA 21 HA -0.32 -0.03 0.23 -0.75 4.34 3.46 1wheA1 ALA 21 HB3 -1.09 -0.02 -0.02 -0.04 1.41 0.24 1wheA1 CYS 22 H -0.22 0.17 0.25 -0.55 8.50 8.15 1wheA1 CYS 22 HA -0.02 0.11 0.75 -0.75 4.58 4.67 1wheA1 CYS 22 HB2 0.13 0.06 -0.02 -0.04 2.97 3.09 1wheA1 CYS 22 HB3 -0.05 -0.03 -0.02 -0.04 2.97 2.82 1wheA1 SER 23 H 0.08 -0.11 0.21 -0.55 8.46 8.09 1wheA1 SER 23 HA 0.20 0.34 1.01 -0.75 4.49 5.29 1wheA1 SER 23 HB2 0.07 -0.03 -0.04 -0.04 3.95 3.91 1wheA1 SER 23 HB3 0.12 -0.04 0.04 -0.04 3.93 4.01 1wheA1 LEU 24 H 0.10 -0.07 0.17 -0.55 8.37 8.03 1wheA1 LEU 24 HA -0.05 0.11 0.20 -0.75 4.35 3.86 1wheA1 LEU 24 HB2 0.03 -0.02 0.09 -0.04 1.64 1.70 1wheA1 LEU 24 HB3 0.27 0.24 0.10 -0.04 1.64 2.20 1wheA1 LEU 24 HG 0.13 -0.13 -0.13 -0.04 1.64 1.47 1wheA1 LEU 24 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 1wheA1 LEU 24 HD23 0.33 0.00 -0.19 -0.04 0.89 1.00 1wheA1 ALA 27 H 0.02 0.11 0.06 -0.55 8.40 8.04 1wheA1 ALA 27 HA 0.00 0.06 0.14 -0.75 4.34 3.79 1wheA1 ALA 27 HB3 -0.08 -0.02 -0.18 -0.04 1.41 1.09 1wheA1 ARG 28 H -0.12 0.09 -1.08 -0.55 8.46 6.80 1wheA1 ARG 28 HA -0.50 0.14 0.16 -0.75 4.34 3.39 1wheA1 ARG 28 HB2 -0.15 0.01 0.14 -0.04 1.90 1.85 1wheA1 ARG 28 HB3 -0.12 0.24 0.26 -0.04 1.80 2.13 1wheA1 ARG 28 HG2 -0.06 -0.07 0.22 -0.04 1.67 1.72 1wheA1 ARG 28 HG3 -0.07 -0.01 0.11 -0.04 1.67 1.65 1wheA1 ARG 28 HD2 -0.03 -0.02 0.08 -0.04 3.22 3.20 1wheA1 ARG 28 HD3 -0.03 0.18 0.13 -0.04 3.22 3.46 1wheA1 VAL 30 H -0.01 0.12 -0.39 -0.55 8.24 7.41 1wheA1 VAL 30 HA 0.02 -0.08 0.24 -0.75 4.13 3.56 1wheA1 VAL 30 HB 0.06 0.07 0.17 -0.04 2.12 2.37 1wheA1 VAL 30 HG13 -0.02 0.01 0.11 -0.04 0.97 1.02 1wheA1 VAL 30 HG23 -0.00 -0.04 0.10 -0.04 0.95 0.97 1wheA1 PHE 31 H 0.11 0.12 0.37 -0.55 8.34 8.38 1wheA1 PHE 31 HA -0.19 0.23 0.76 -0.75 4.62 4.67 1wheA1 PHE 31 HB2 -0.16 0.20 0.11 -0.04 3.15 3.26 1wheA1 PHE 31 HB3 -0.16 -0.03 0.01 -0.04 3.06 2.84 1wheA1 PHE 31 HD2 -0.29 -0.03 -0.73 -0.04 7.28 6.18 1wheA1 PHE 31 HE2 -0.95 0.08 -0.03 -0.04 7.38 6.44 1wheA1 PHE 31 HZ -2.60 0.03 -0.05 -0.04 7.32 4.66 1wheA1 ASP 33 H -0.01 0.13 0.08 -0.55 8.40 8.05 1wheA1 ASP 33 HA 0.00 -0.06 0.34 -0.75 4.63 4.16 1wheA1 ASP 33 HB2 -0.05 0.09 -0.22 -0.04 2.71 2.49 1wheA1 ASP 33 HB3 0.01 -0.20 -0.04 -0.04 2.70 2.43 1wheA1 ALA 34 H 0.02 0.18 0.10 -0.55 8.40 8.16 1wheA1 ALA 34 HA 0.04 0.19 0.45 -0.75 4.34 4.26 1wheA1 ALA 34 HB3 0.03 0.04 0.15 -0.04 1.41 1.58 1wheA1 GLN 36 H 0.07 0.08 -0.31 -0.55 8.47 7.77 1wheA1 GLN 36 HA 0.13 -0.02 0.19 -0.75 4.36 3.91 1wheA1 GLN 36 HB2 -0.02 -0.07 -0.03 -0.04 2.15 1.99 1wheA1 GLN 36 HB3 0.11 0.10 -0.25 -0.04 2.02 1.94 1wheA1 GLN 36 HG2 -0.76 0.04 -0.12 -0.04 2.40 1.52 1wheA1 GLN 36 HG3 -0.08 -0.01 0.06 -0.04 2.39 2.32 1wheA1 GLN 36 HE21 -0.56 0.01 -0.02 -0.04 6.97 6.37 1wheA1 GLN 36 HE22 -0.27 -0.01 -0.01 -0.04 7.69 7.35 1wheA1 THR 37 H 0.15 0.32 -1.00 -0.55 8.28 7.20 1wheA1 THR 37 HA 0.04 0.12 0.59 -0.75 4.39 4.39 1wheA1 THR 37 HB -0.00 -0.06 0.05 -0.04 4.32 4.27 1wheA1 THR 37 HG23 -0.02 0.10 0.05 -0.04 1.22 1.31 1wheA1 ASP 38 H 0.13 0.29 0.16 -0.55 8.40 8.43 1wheA1 ASP 38 HA 0.12 0.03 0.24 -0.75 4.63 4.27 1wheA1 ASP 38 HB2 0.09 0.02 0.04 -0.04 2.71 2.82 1wheA1 ASP 38 HB3 0.08 0.04 0.05 -0.04 2.70 2.83 1wheA1 PHE 40 H 0.33 0.05 -0.29 -0.55 8.34 7.88 1wheA1 PHE 40 HA 0.21 -0.13 0.20 -0.75 4.62 4.14 1wheA1 PHE 40 HB2 0.25 -0.10 0.02 -0.04 3.15 3.28 1wheA1 PHE 40 HB3 0.22 0.14 -0.42 -0.04 3.06 2.96 1wheA1 PHE 40 HD2 -0.01 0.03 0.05 -0.04 7.28 7.31 1wheA1 PHE 40 HE2 -0.93 -0.09 -0.04 -0.04 7.38 6.28 1wheA1 PHE 40 HZ -2.12 -0.07 -0.12 -0.04 7.32 4.97 1wheA1 TRP 41 H 0.24 0.44 -0.01 -0.55 7.97 8.09 1wheA1 TRP 41 HA -0.62 0.03 0.68 -0.75 4.62 3.95 1wheA1 TRP 41 HB2 -0.28 0.17 0.26 -0.04 3.23 3.33 1wheA1 TRP 41 HB3 -0.20 -0.23 0.27 -0.04 3.23 3.03 1wheA1 TRP 41 HD1 -0.10 -0.06 0.05 -0.04 7.22 7.06 1wheA1 TRP 41 HE1 -0.05 0.33 0.11 -0.04 10.20 10.55 1wheA1 TRP 41 HE3 -2.09 0.02 -0.65 -0.04 7.59 4.83 1wheA1 TRP 41 HZ2 0.00 0.09 -0.07 -0.04 7.44 7.43 1wheA1 TRP 41 HZ3 -0.89 -0.03 -0.06 -0.04 7.13 6.11 1wheA1 TRP 41 HH2 -0.13 -0.06 -0.05 -0.04 7.19 6.91 1wheA1 SER 42 H 0.20 0.12 0.18 -0.55 8.46 8.42 1wheA1 SER 42 HA 0.04 -0.04 0.35 -0.75 4.49 4.08 1wheA1 SER 42 HB2 0.09 0.07 -0.02 -0.04 3.95 4.05 1wheA1 SER 42 HB3 0.03 0.07 0.05 -0.04 3.93 4.04 1wheA1 LYS 43 H -0.14 -0.05 -0.30 -0.55 8.42 7.38 1wheA1 LYS 43 HA -0.21 -0.03 0.25 -0.75 4.32 3.58 1wheA1 LYS 43 HB2 -0.07 -0.11 -0.32 -0.04 1.87 1.33 1wheA1 LYS 43 HB3 -0.09 0.14 0.51 -0.04 1.79 2.32 1wheA1 LYS 43 HG2 -0.12 -0.01 0.07 -0.04 1.46 1.35 1wheA1 LYS 43 HG3 -0.13 -0.02 0.01 -0.04 1.46 1.28 1wheA1 LYS 43 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 1wheA1 LYS 43 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 1wheA1 LYS 43 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.85 1wheA1 LYS 43 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1wheA1 TYR 44 H -0.53 -0.13 -0.08 -0.55 8.29 7.00 1wheA1 TYR 44 HA -0.33 0.22 0.39 -0.75 4.56 4.09 1wheA1 TYR 44 HB2 -1.72 0.00 0.19 -0.04 3.06 1.50 1wheA1 TYR 44 HB3 -1.16 -0.07 0.19 -0.04 2.98 1.89 1wheA1 TYR 44 HD2 -0.41 0.04 0.00 -0.04 7.15 6.75 1wheA1 TYR 44 HE2 0.00 -0.07 -0.05 -0.04 6.85 6.69 1wheA1 LYS 45 H -0.13 0.10 0.42 -0.55 8.42 8.26 1wheA1 LYS 45 HA -0.42 0.13 0.92 -0.75 4.32 4.19 1wheA1 LYS 45 HB2 -0.20 -0.06 0.06 -0.04 1.87 1.62 1wheA1 LYS 45 HB3 -0.17 0.32 0.13 -0.04 1.79 2.03 1wheA1 LYS 45 HG2 -0.10 -0.05 0.06 -0.04 1.46 1.34 1wheA1 LYS 45 HG3 -0.12 0.16 -0.28 -0.04 1.46 1.18 1wheA1 LYS 45 HD2 -0.13 -0.03 0.02 -0.04 1.69 1.51 1wheA1 LYS 45 HD3 -0.09 -0.07 -0.00 -0.04 1.68 1.48 1wheA1 LYS 45 HE2 -0.08 -0.08 -0.03 -0.04 2.99 2.77 1wheA1 LYS 45 HE3 -0.12 0.25 -0.09 -0.04 2.99 2.99 1wheA1 ASP 46 H -0.08 0.14 0.22 -0.55 8.40 8.13 1wheA1 ASP 46 HA -0.06 0.08 0.35 -0.75 4.63 4.25 1wheA1 ASP 46 HB2 -0.05 -0.07 0.18 -0.04 2.71 2.73 1wheA1 ASP 46 HB3 0.04 0.14 0.05 -0.04 2.70 2.88 1wheA1 GLY 47 H -0.11 0.06 0.14 -0.55 8.43 7.97 1wheA1 GLY 47 HA2 -0.07 0.32 0.84 -0.51 4.01 4.60 1wheA1 GLY 47 HA3 -0.10 -0.05 0.36 -0.51 4.01 3.72 1wheA1 ASP 48 H -0.08 0.29 -0.24 -0.55 8.40 7.82 1wheA1 ASP 48 HA -0.01 0.06 0.21 -0.75 4.63 4.13 1wheA1 ASP 48 HB2 -0.06 0.03 -0.36 -0.04 2.71 2.27 1wheA1 ASP 48 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 1wheA1 GLN 49 H -0.11 -0.15 -0.82 -0.55 8.47 6.84 1wheA1 GLN 49 HA -0.27 -0.09 0.19 -0.75 4.36 3.43 1wheA1 GLN 49 HB2 0.06 0.07 -0.36 -0.04 2.15 1.87 1wheA1 GLN 49 HB3 0.20 0.01 -0.19 -0.04 2.02 2.00 1wheA1 GLN 49 HG2 -0.04 0.33 -0.55 -0.04 2.40 2.10 1wheA1 GLN 49 HG3 -0.58 -0.06 -0.24 -0.04 2.39 1.47 1wheA1 GLN 49 HE21 -0.20 0.19 -0.36 -0.04 6.97 6.55 1wheA1 GLN 49 HE22 -0.03 -0.04 -0.05 -0.04 7.69 7.52 1wheA1 CYS 50 H 0.50 0.02 0.02 -0.55 8.50 8.49 1wheA1 CYS 50 HA -0.20 -0.09 0.30 -0.75 4.58 3.83 1wheA1 CYS 50 HB2 -0.03 -0.05 -0.18 -0.04 2.97 2.66 1wheA1 CYS 50 HB3 -0.17 0.19 0.34 -0.04 2.97 3.28 1wheA1 GLU 51 H 0.05 0.08 -0.18 -0.55 8.60 8.00 1wheA1 GLU 51 HA 0.02 0.16 0.41 -0.75 4.29 4.13 1wheA1 GLU 51 HB2 0.01 0.03 0.01 -0.04 2.09 2.09 1wheA1 GLU 51 HB3 0.01 0.33 0.12 -0.04 1.99 2.41 1wheA1 GLU 51 HG2 0.04 -0.21 0.03 -0.04 2.34 2.15 1wheA1 GLU 51 HG3 0.04 0.05 -0.37 -0.04 2.34 2.02 1wheA1 GLY 52 H 0.08 0.03 -0.04 -0.55 8.43 7.95 1wheA1 GLY 52 HA2 0.10 0.19 0.55 -0.51 4.01 4.34 1wheA1 GLY 52 HA3 0.07 -0.02 0.22 -0.51 4.01 3.77 1wheA1 HIS 53 H -0.00 -0.14 -1.18 -0.55 8.41 6.54 1wheA1 HIS 53 HA -0.06 -0.06 0.28 -0.75 4.63 4.04 1wheA1 HIS 53 HB2 -0.04 0.15 -0.31 -0.04 3.26 3.02 1wheA1 HIS 53 HB3 -0.08 0.01 -0.01 -0.04 3.20 3.08 1wheA1 HIS 53 HD2 -0.09 -0.08 -0.06 -0.04 6.97 6.71 1wheA1 HIS 53 HE1 -0.01 -0.06 0.05 -0.04 7.75 7.69 1wheA1 PRO 54 HA -0.09 0.10 0.28 -0.51 4.44 4.23 1wheA1 PRO 54 HB2 -0.32 0.04 -0.15 -0.04 2.28 1.81 1wheA1 PRO 54 HB3 -0.32 -0.01 -0.00 -0.04 2.02 1.65 1wheA1 PRO 54 HG2 -0.76 0.23 -0.05 -0.04 2.03 1.42 1wheA1 PRO 54 HG3 -2.47 -0.07 -0.03 -0.04 2.03 -0.58 1wheA1 PRO 54 HD2 -0.31 0.17 0.14 -0.04 3.68 3.63 1wheA1 PRO 54 HD3 -0.25 -0.10 0.08 -0.04 3.65 3.34 1wheA1 CYS 55 H -0.08 0.01 -0.53 -0.55 8.50 7.36 1wheA1 CYS 55 HA -0.09 0.10 0.67 -0.75 4.58 4.51 1wheA1 CYS 55 HB2 -0.06 0.02 -0.19 -0.04 2.97 2.70 1wheA1 CYS 55 HB3 -0.07 -0.03 0.01 -0.04 2.97 2.85 1wheA1 LEU 56 H -0.09 0.27 0.04 -0.55 8.37 8.05 1wheA1 LEU 56 HA -0.07 0.16 0.69 -0.75 4.35 4.37 1wheA1 LEU 56 HB2 -0.07 0.31 -0.16 -0.04 1.64 1.68 1wheA1 LEU 56 HB3 -0.05 -0.13 0.08 -0.04 1.64 1.50 1wheA1 LEU 56 HG -0.08 0.06 -0.04 -0.04 1.64 1.54 1wheA1 LEU 56 HD13 -0.06 -0.05 -0.02 -0.04 0.93 0.76 1wheA1 LEU 56 HD23 -0.04 0.01 -0.29 -0.04 0.89 0.53 1wheA1 ASN 57 H -0.07 0.14 0.11 -0.55 8.53 8.16 1wheA1 ASN 57 HA -0.14 0.01 0.30 -0.75 4.76 4.18 1wheA1 ASN 57 HB2 -0.36 0.18 -0.14 -0.04 2.88 2.51 1wheA1 ASN 57 HB3 -1.08 -0.05 0.16 -0.04 2.79 1.78 1wheA1 ASN 57 HD21 -0.01 -0.09 -0.32 -0.04 7.03 6.58 1wheA1 ASN 57 HD22 0.10 -0.04 -0.04 -0.04 7.74 7.72 1wheA1 GLN 58 H -0.16 0.07 -0.23 -0.55 8.47 7.60 1wheA1 GLN 58 HA -0.17 -0.00 0.26 -0.75 4.36 3.69 1wheA1 GLN 58 HB2 -0.20 -0.14 -0.67 -0.04 2.15 1.09 1wheA1 GLN 58 HB3 -0.23 0.06 0.24 -0.04 2.02 2.05 1wheA1 GLN 58 HG2 -0.09 -0.05 0.02 -0.04 2.40 2.24 1wheA1 GLN 58 HG3 -0.12 0.04 0.13 -0.04 2.39 2.41 1wheA1 GLN 58 HE21 -0.15 0.06 0.03 -0.04 6.97 6.88 1wheA1 GLN 58 HE22 -0.12 -0.02 0.01 -0.04 7.69 7.52 1wheA1 GLY 59 H -0.19 0.17 -0.77 -0.55 8.43 7.10 1wheA1 GLY 59 HA2 -0.11 -0.01 0.39 -0.51 4.01 3.77 1wheA1 GLY 59 HA3 -0.10 -0.11 0.28 -0.51 4.01 3.57 1wheA1 HIS 60 H 0.02 0.16 0.33 -0.55 8.41 8.37 1wheA1 HIS 60 HA 0.01 0.16 0.63 -0.75 4.63 4.67 1wheA1 HIS 60 HB2 -0.03 0.04 -0.17 -0.04 3.26 3.06 1wheA1 HIS 60 HB3 -0.01 -0.08 -0.12 -0.04 3.20 2.94 1wheA1 HIS 60 HD2 -0.02 0.03 -0.08 -0.04 6.97 6.85 1wheA1 HIS 60 HE1 0.01 -0.02 0.03 -0.04 7.75 7.72 1wheA1 CYS 61 H 0.19 0.28 0.13 -0.55 8.50 8.55 1wheA1 CYS 61 HA -0.01 0.17 0.91 -0.75 4.58 4.90 1wheA1 CYS 61 HB2 -0.10 -0.04 0.06 -0.04 2.97 2.86 1wheA1 CYS 61 HB3 -0.08 -0.04 -0.08 -0.04 2.97 2.73 1wheA1 LYS 62 H 0.02 0.11 -0.03 -0.55 8.42 7.97 1wheA1 LYS 62 HA 0.04 0.18 0.43 -0.75 4.32 4.21 1wheA1 LYS 62 HB2 0.04 -0.04 0.07 -0.04 1.87 1.90 1wheA1 LYS 62 HB3 0.03 0.05 0.04 -0.04 1.79 1.86 1wheA1 LYS 62 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 1wheA1 LYS 62 HG3 0.01 0.01 -0.18 -0.04 1.46 1.26 1wheA1 LYS 62 HD2 0.02 -0.08 -0.12 -0.04 1.69 1.46 1wheA1 LYS 62 HD3 0.02 0.02 -0.06 -0.04 1.68 1.61 1wheA1 LYS 62 HE2 -0.01 0.02 -0.13 -0.04 2.99 2.83 1wheA1 LYS 62 HE3 0.01 0.02 -0.23 -0.04 2.99 2.75 1wheA1 GLY 64 H 0.10 0.09 -0.10 -0.55 8.43 7.97 1wheA1 GLY 64 HA2 0.07 -0.09 0.32 -0.51 4.01 3.80 1wheA1 GLY 64 HA3 0.06 -0.02 0.13 -0.51 4.01 3.66 1wheA1 ILE 65 H 0.11 0.12 0.06 -0.55 8.25 7.99 1wheA1 ILE 65 HA 0.17 -0.08 0.30 -0.75 4.18 3.81 1wheA1 ILE 65 HB 0.19 -0.02 0.13 -0.04 1.89 2.15 1wheA1 ILE 65 HG12 -0.07 0.07 0.01 -0.04 1.49 1.45 1wheA1 ILE 65 HG13 0.21 -0.02 0.04 -0.04 1.21 1.40 1wheA1 ILE 65 HG23 0.22 0.01 -0.06 -0.04 0.93 1.05 1wheA1 ILE 65 HD13 0.12 0.00 0.03 -0.04 0.88 0.99 1wheA1 GLY 66 H 0.07 -0.02 0.08 -0.55 8.43 8.02 1wheA1 GLY 66 HA2 0.07 -0.02 0.38 -0.51 4.01 3.93 1wheA1 GLY 66 HA3 0.08 0.20 0.90 -0.51 4.01 4.69 1wheA1 ASP 67 H 0.02 0.66 -0.00 -0.55 8.40 8.53 1wheA1 ASP 67 HA -0.18 -0.01 0.59 -0.75 4.63 4.27 1wheA1 ASP 67 HB2 0.05 0.07 0.03 -0.04 2.71 2.82 1wheA1 ASP 67 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1wheA1 TYR 68 H 0.17 0.14 0.17 -0.55 8.29 8.21 1wheA1 TYR 68 HA 0.01 0.24 0.89 -0.75 4.56 4.95 1wheA1 TYR 68 HB2 -0.01 -0.04 0.14 -0.04 3.06 3.10 1wheA1 TYR 68 HB3 0.00 -0.00 -0.16 -0.04 2.98 2.78 1wheA1 TYR 68 HD2 -0.02 0.02 -0.12 -0.04 7.15 6.98 1wheA1 TYR 68 HE2 -0.02 -0.08 0.01 -0.04 6.85 6.71 1wheA1 THR 69 H 0.07 0.09 0.20 -0.55 8.28 8.09 1wheA1 THR 69 HA -0.01 0.19 0.69 -0.75 4.39 4.51 1wheA1 THR 69 HB 0.00 0.04 0.12 -0.04 4.32 4.45 1wheA1 THR 69 HG23 0.03 0.04 0.04 -0.04 1.22 1.29 1wheA1 CYS 70 H -0.04 0.25 0.21 -0.55 8.50 8.38 1wheA1 CYS 70 HA -0.06 0.36 0.87 -0.75 4.58 4.99 1wheA1 CYS 70 HB2 -0.09 -0.02 -0.14 -0.04 2.97 2.68 1wheA1 CYS 70 HB3 -0.07 0.01 -0.09 -0.04 2.97 2.77 1wheA1 THR 71 H -0.00 0.36 0.32 -0.55 8.28 8.41 1wheA1 THR 71 HA 0.00 0.13 0.86 -0.75 4.39 4.63 1wheA1 THR 71 HB 0.04 -0.06 -0.06 -0.04 4.32 4.20 1wheA1 THR 71 HG23 0.03 0.03 -0.17 -0.04 1.22 1.08 1wheA1 CYS 72 H 0.01 0.14 0.12 -0.55 8.50 8.22 1wheA1 CYS 72 HA -0.07 0.19 0.86 -0.75 4.58 4.81 1wheA1 CYS 72 HB2 0.11 0.18 -0.03 -0.04 2.97 3.19 1wheA1 CYS 72 HB3 -0.02 0.07 0.02 -0.04 2.97 2.99 1wheA1 ALA 73 H -0.10 0.15 0.06 -0.55 8.40 7.96 1wheA1 ALA 73 HA 0.07 0.15 0.52 -0.75 4.34 4.33 1wheA1 ALA 73 HB3 0.12 0.01 0.08 -0.04 1.41 1.57 1wheA1 GLU 74 H 0.14 0.13 0.15 -0.55 8.60 8.48 1wheA1 GLU 74 HA 0.08 0.14 0.50 -0.75 4.29 4.26 1wheA1 GLU 74 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 1wheA1 GLU 74 HB3 0.07 -0.06 0.17 -0.04 1.99 2.13 1wheA1 GLU 74 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.31 1wheA1 GLU 74 HG3 0.03 0.01 -0.34 -0.04 2.34 1.99 1wheA1 GLY 75 H 0.16 0.05 -0.07 -0.55 8.43 8.03 1wheA1 GLY 75 HA2 -0.09 0.15 0.59 -0.51 4.01 4.15 1wheA1 GLY 75 HA3 -0.20 -0.01 0.39 -0.51 4.01 3.68 1wheA1 PHE 76 H 0.16 0.51 -0.82 -0.55 8.34 7.63 1wheA1 PHE 76 HA 0.04 0.21 1.00 -0.75 4.62 5.12 1wheA1 PHE 76 HB2 0.01 -0.05 -0.04 -0.04 3.15 3.03 1wheA1 PHE 76 HB3 0.00 0.11 0.04 -0.04 3.06 3.17 1wheA1 PHE 76 HD2 0.02 -0.06 -0.26 -0.04 7.28 6.93 1wheA1 PHE 76 HE2 0.01 -0.06 -0.03 -0.04 7.38 7.26 1wheA1 PHE 76 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1wheA1 GLU 77 H 0.17 0.62 0.29 -0.55 8.60 9.13 1wheA1 GLU 77 HA 0.08 0.16 0.63 -0.75 4.29 4.40 1wheA1 GLU 77 HB2 0.07 -0.11 0.14 -0.04 2.09 2.15 1wheA1 GLU 77 HB3 0.07 0.14 -0.23 -0.04 1.99 1.92 1wheA1 GLU 77 HG2 0.09 0.02 -0.20 -0.04 2.34 2.21 1wheA1 GLU 77 HG3 0.21 -0.04 -0.30 -0.04 2.34 2.16 1wheA1 GLY 78 H 0.05 0.17 0.13 -0.55 8.43 8.23 1wheA1 GLY 78 HA2 0.04 0.06 0.34 -0.51 4.01 3.95 1wheA1 GLY 78 HA3 -0.23 0.13 0.79 -0.51 4.01 4.18 1wheA1 LYS 79 H -0.09 0.16 0.13 -0.55 8.42 8.06 1wheA1 LYS 79 HA -0.04 0.12 0.42 -0.75 4.32 4.06 1wheA1 LYS 79 HB2 -0.02 0.04 0.16 -0.04 1.87 2.00 1wheA1 LYS 79 HB3 -0.08 -0.11 0.21 -0.04 1.79 1.77 1wheA1 LYS 79 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.41 1wheA1 LYS 79 HG3 -0.05 0.08 -0.32 -0.04 1.46 1.13 1wheA1 LYS 79 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1wheA1 LYS 79 HD3 -0.02 0.00 0.08 -0.04 1.68 1.70 1wheA1 LYS 79 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1wheA1 LYS 79 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1wheA1 ASN 80 H -0.17 0.07 -0.04 -0.55 8.53 7.84 1wheA1 ASN 80 HA -0.09 0.27 0.54 -0.75 4.76 4.72 1wheA1 ASN 80 HB2 -0.16 -0.11 0.06 -0.04 2.88 2.63 1wheA1 ASN 80 HB3 -0.10 0.08 0.15 -0.04 2.79 2.88 1wheA1 ASN 80 HD21 -0.09 -0.07 0.04 -0.04 7.03 6.87 1wheA1 ASN 80 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.69 1wheA1 CYS 81 H -0.13 0.36 -1.41 -0.55 8.50 6.78 1wheA1 CYS 81 HA -0.03 0.16 -0.15 -0.75 4.58 3.80 1wheA1 CYS 81 HB2 -0.06 0.13 -0.19 -0.04 2.97 2.81 1wheA1 CYS 81 HB3 0.05 -0.05 -0.02 -0.04 2.97 2.90 1wheA1 GLU 82 H -0.37 -0.15 -0.84 -0.55 8.60 6.69 1wheA1 GLU 82 HA -0.05 0.09 0.35 -0.75 4.29 3.93 1wheA1 GLU 82 HB2 -0.21 -0.00 -0.01 -0.04 2.09 1.82 1wheA1 GLU 82 HB3 -0.66 -0.06 -0.06 -0.04 1.99 1.17 1wheA1 GLU 82 HG2 0.12 -0.00 0.12 -0.04 2.34 2.54 1wheA1 GLU 82 HG3 0.01 0.02 0.11 -0.04 2.34 2.43 1wheA1 PHE 83 H -0.11 0.20 -0.78 -0.55 8.34 7.10 1wheA1 PHE 83 HA 0.04 0.15 0.91 -0.75 4.62 4.97 1wheA1 PHE 83 HB2 0.03 0.05 -0.02 -0.04 3.15 3.17 1wheA1 PHE 83 HB3 0.01 0.04 -0.11 -0.04 3.06 2.95 1wheA1 PHE 83 HD2 0.02 0.18 -0.24 -0.04 7.28 7.20 1wheA1 PHE 83 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 1wheA1 PHE 83 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1wheA1 SER 84 H 0.16 0.18 0.08 -0.55 8.46 8.34 1wheA1 SER 84 HA -0.41 0.23 0.90 -0.75 4.49 4.45 1wheA1 SER 84 HB2 -0.07 -0.03 0.03 -0.04 3.95 3.83 1wheA1 SER 84 HB3 -0.37 0.08 0.06 -0.04 3.93 3.67 1wheA1 THR 85 H -0.33 0.50 0.11 -0.55 8.28 8.01 1wheA1 THR 85 HA -0.07 0.03 0.34 -0.75 4.39 3.94 1wheA1 THR 85 HB -0.07 -0.01 -0.00 -0.04 4.32 4.20 1wheA1 THR 85 HG23 -0.09 0.01 -0.23 -0.04 1.22 0.87 1wheA1 ARG 86 H -0.22 0.17 -0.05 -0.55 8.46 7.81 1wheA1 ARG 86 HA -0.07 0.28 0.72 -0.75 4.34 4.52 1wheA1 ARG 86 HB2 -0.05 0.03 0.04 -0.04 1.90 1.88 1wheA1 ARG 86 HB3 -0.07 -0.01 -0.10 -0.04 1.80 1.59 1wheA1 ARG 86 HG2 -0.13 -0.04 0.09 -0.04 1.67 1.55 1wheA1 ARG 86 HG3 -0.06 0.03 0.04 -0.04 1.67 1.64 1wheA1 ARG 86 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1wheA1 ARG 86 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.12