============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 2 0.840 9.776 9.298 0.978 -99.200 -91.000 TYR 3 0.840 11.039 0.438 0.137 -99.200 -91.000 PHE 13 1.000 -8.307 0.345 -9.961 -99.200 -91.000 TYR 14 0.840 -4.283 4.468 -0.511 -99.200 -91.000 PHE 30 1.000 3.638 2.991 2.591 -99.200 -91.000 TRP 43 1.040 2.160 -4.678 0.899 -99.200 -91.000 TRP6 43 1.020 2.280 -2.545 1.880 -99.200 -91.000 TYR 45 0.840 9.038 -4.007 -1.144 -99.200 -91.000 PHE 52 1.000 5.525 -1.393 0.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zxhA12 MET 1 HA -0.15 -0.07 0.09 -0.75 4.52 3.63 1zxhA12 MET 1 HB2 -0.88 0.01 -0.18 -0.04 2.15 1.06 1zxhA12 MET 1 HB3 -0.22 -0.03 -0.03 -0.04 2.03 1.71 1zxhA12 MET 1 HG2 -0.09 0.09 0.01 -0.04 2.63 2.60 1zxhA12 MET 1 HG3 -0.08 -0.07 -0.11 -0.04 2.56 2.26 1zxhA12 MET 1 HE3 0.05 0.00 0.04 -0.04 2.10 2.14 1zxhA12 TYR 2 H 0.05 0.14 0.03 -0.55 8.29 7.95 1zxhA12 TYR 2 HA -0.09 0.15 0.44 -0.75 4.56 4.31 1zxhA12 TYR 2 HB2 -0.01 -0.05 0.14 -0.04 3.06 3.10 1zxhA12 TYR 2 HB3 0.05 0.05 0.16 -0.04 2.98 3.19 1zxhA12 TYR 2 HD2 -0.04 -0.03 -0.15 -0.04 7.15 6.89 1zxhA12 TYR 2 HE2 -0.03 -0.07 -0.01 -0.04 6.85 6.70 1zxhA12 TYR 3 H 0.02 0.56 0.27 -0.55 8.29 8.59 1zxhA12 TYR 3 HA 0.03 0.26 0.96 -0.75 4.56 5.07 1zxhA12 TYR 3 HB2 0.42 -0.03 0.04 -0.04 3.06 3.45 1zxhA12 TYR 3 HB3 -0.15 0.04 0.03 -0.04 2.98 2.85 1zxhA12 TYR 3 HD2 -0.10 0.08 -0.45 -0.04 7.15 6.63 1zxhA12 TYR 3 HE2 -0.01 -0.08 -0.10 -0.04 6.85 6.62 1zxhA12 LEU 4 H 0.11 0.33 0.29 -0.55 8.37 8.55 1zxhA12 LEU 4 HA 0.27 0.17 1.09 -0.75 4.35 5.12 1zxhA12 LEU 4 HB2 0.05 0.01 -0.10 -0.04 1.64 1.55 1zxhA12 LEU 4 HB3 0.04 0.01 -0.07 -0.04 1.64 1.58 1zxhA12 LEU 4 HG -0.01 -0.03 0.07 -0.04 1.64 1.63 1zxhA12 LEU 4 HD13 0.00 -0.01 -0.39 -0.04 0.93 0.50 1zxhA12 LEU 4 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 1zxhA12 VAL 5 H 0.14 0.83 0.32 -0.55 8.24 8.98 1zxhA12 VAL 5 HA 0.14 0.39 1.23 -0.75 4.13 5.13 1zxhA12 VAL 5 HB -0.32 -0.01 -0.03 -0.04 2.12 1.72 1zxhA12 VAL 5 HG13 -0.19 -0.15 0.05 -0.04 0.97 0.64 1zxhA12 VAL 5 HG23 0.18 -0.05 -0.16 -0.04 0.95 0.89 1zxhA12 VAL 6 H 0.07 0.68 0.44 -0.55 8.24 8.88 1zxhA12 VAL 6 HA -0.03 0.14 0.98 -0.75 4.13 4.46 1zxhA12 VAL 6 HB 0.04 0.04 -0.08 -0.04 2.12 2.08 1zxhA12 VAL 6 HG13 0.00 -0.03 -0.39 -0.04 0.97 0.52 1zxhA12 VAL 6 HG23 0.04 0.00 0.02 -0.04 0.95 0.96 1zxhA12 ASN 7 H 0.04 1.02 0.34 -0.55 8.53 9.39 1zxhA12 ASN 7 HA 0.07 0.04 0.65 -0.75 4.76 4.77 1zxhA12 ASN 7 HB2 0.17 -0.05 0.12 -0.04 2.88 3.08 1zxhA12 ASN 7 HB3 0.22 0.00 0.33 -0.04 2.79 3.29 1zxhA12 ASN 7 HD21 -0.01 -0.42 -0.09 -0.04 7.03 6.47 1zxhA12 ASN 7 HD22 -0.10 0.03 -0.19 -0.04 7.74 7.44 1zxhA12 LYS 8 H -0.03 0.30 -0.17 -0.55 8.42 7.97 1zxhA12 LYS 8 HA -0.57 0.15 0.94 -0.75 4.32 4.08 1zxhA12 LYS 8 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 1zxhA12 LYS 8 HB3 -0.09 0.02 -0.01 -0.04 1.79 1.68 1zxhA12 LYS 8 HG2 0.03 -0.03 -0.74 -0.04 1.46 0.68 1zxhA12 LYS 8 HG3 0.06 -0.01 -0.17 -0.04 1.46 1.31 1zxhA12 LYS 8 HD2 0.33 -0.02 -0.11 -0.04 1.69 1.84 1zxhA12 LYS 8 HD3 0.17 0.21 -0.11 -0.04 1.68 1.91 1zxhA12 LYS 8 HE2 0.15 -0.01 -0.27 -0.04 2.99 2.82 1zxhA12 LYS 8 HE3 0.09 -0.01 -0.27 -0.04 2.99 2.76 1zxhA12 GLY 9 H -0.65 0.29 0.06 -0.55 8.43 7.57 1zxhA12 GLY 9 HA2 -0.12 0.15 0.99 -0.51 4.01 4.53 1zxhA12 GLY 9 HA3 -0.16 -0.05 0.43 -0.51 4.01 3.72 1zxhA12 GLN 10 H -0.09 0.02 0.19 -0.55 8.47 8.04 1zxhA12 GLN 10 HA 0.01 0.27 0.96 -0.75 4.36 4.86 1zxhA12 GLN 10 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.09 1zxhA12 GLN 10 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 1zxhA12 GLN 10 HG2 0.03 0.00 0.01 -0.04 2.40 2.39 1zxhA12 GLN 10 HG3 0.02 0.04 0.10 -0.04 2.39 2.51 1zxhA12 GLN 10 HE21 0.02 0.00 0.02 -0.04 6.97 6.96 1zxhA12 GLN 10 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1zxhA12 ASN 11 H -0.03 -0.06 0.10 -0.55 8.53 8.00 1zxhA12 ASN 11 HA 0.16 0.20 0.64 -0.75 4.76 5.01 1zxhA12 ASN 11 HB2 0.04 0.02 -0.21 -0.04 2.88 2.69 1zxhA12 ASN 11 HB3 0.03 0.00 0.14 -0.04 2.79 2.92 1zxhA12 ASN 11 HD21 0.03 -0.01 0.03 -0.04 7.03 7.03 1zxhA12 ASN 11 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 1zxhA12 ALA 12 H -0.07 0.11 -0.11 -0.55 8.40 7.79 1zxhA12 ALA 12 HA 0.17 0.10 0.44 -0.75 4.34 4.29 1zxhA12 ALA 12 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 1zxhA12 PHE 13 H 0.35 0.23 0.07 -0.55 8.34 8.44 1zxhA12 PHE 13 HA 0.07 0.43 1.02 -0.75 4.62 5.38 1zxhA12 PHE 13 HB2 0.04 -0.03 0.13 -0.04 3.15 3.25 1zxhA12 PHE 13 HB3 0.04 0.05 0.02 -0.04 3.06 3.13 1zxhA12 PHE 13 HD2 0.03 -0.03 -0.15 -0.04 7.28 7.09 1zxhA12 PHE 13 HE2 0.02 0.02 -0.17 -0.04 7.38 7.22 1zxhA12 PHE 13 HZ 0.02 0.08 -0.14 -0.04 7.32 7.24 1zxhA12 TYR 14 H 0.18 0.37 0.21 -0.55 8.29 8.50 1zxhA12 TYR 14 HA 0.08 0.16 0.87 -0.75 4.56 4.92 1zxhA12 TYR 14 HB2 0.04 0.08 -0.07 -0.04 3.06 3.07 1zxhA12 TYR 14 HB3 0.02 -0.02 -0.06 -0.04 2.98 2.88 1zxhA12 TYR 14 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 1zxhA12 TYR 14 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 1zxhA12 GLU 15 H -0.29 0.25 0.18 -0.55 8.60 8.19 1zxhA12 GLU 15 HA -0.37 0.12 1.01 -0.75 4.29 4.30 1zxhA12 GLU 15 HB2 -0.06 -0.03 0.37 -0.04 2.09 2.32 1zxhA12 GLU 15 HB3 -0.06 -0.10 -0.02 -0.04 1.99 1.77 1zxhA12 GLU 15 HG2 -0.08 -0.07 -0.14 -0.04 2.34 2.01 1zxhA12 GLU 15 HG3 -0.05 0.07 -0.21 -0.04 2.34 2.10 1zxhA12 THR 16 H -0.26 0.34 0.31 -0.55 8.28 8.11 1zxhA12 THR 16 HA -0.05 0.17 0.88 -0.75 4.39 4.63 1zxhA12 THR 16 HB 0.23 0.02 -0.10 -0.04 4.32 4.43 1zxhA12 THR 16 HG23 0.11 0.07 -0.08 -0.04 1.22 1.27 1zxhA12 LEU 17 H 0.07 0.23 0.17 -0.55 8.37 8.30 1zxhA12 LEU 17 HA 0.37 0.32 1.21 -0.75 4.35 5.49 1zxhA12 LEU 17 HB2 -0.24 0.03 -0.16 -0.04 1.64 1.23 1zxhA12 LEU 17 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.50 1zxhA12 LEU 17 HG -0.06 0.03 -0.05 -0.04 1.64 1.52 1zxhA12 LEU 17 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 1zxhA12 LEU 17 HD23 -0.09 -0.00 0.12 -0.04 0.89 0.88 1zxhA12 THR 18 H -0.56 0.42 0.27 -0.55 8.28 7.86 1zxhA12 THR 18 HA -0.27 0.13 0.85 -0.75 4.39 4.35 1zxhA12 THR 18 HB -0.15 -0.04 -0.23 -0.04 4.32 3.87 1zxhA12 THR 18 HG23 -1.09 0.03 -0.18 -0.04 1.22 -0.06 1zxhA12 LYS 19 H 0.09 0.12 0.12 -0.55 8.42 8.20 1zxhA12 LYS 19 HA 0.19 0.09 0.25 -0.75 4.32 4.10 1zxhA12 LYS 19 HB2 0.19 0.02 0.06 -0.04 1.87 2.10 1zxhA12 LYS 19 HB3 0.07 0.02 0.14 -0.04 1.79 1.98 1zxhA12 LYS 19 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.28 1zxhA12 LYS 19 HG3 -0.03 -0.17 -0.05 -0.04 1.46 1.17 1zxhA12 LYS 19 HD2 -0.28 0.02 0.00 -0.04 1.69 1.39 1zxhA12 LYS 19 HD3 -0.11 0.03 -0.01 -0.04 1.68 1.55 1zxhA12 LYS 19 HE2 -0.11 0.03 0.02 -0.04 2.99 2.88 1zxhA12 LYS 19 HE3 -0.08 -0.04 0.03 -0.04 2.99 2.86 1zxhA12 ALA 20 H -0.13 0.38 0.17 -0.55 8.40 8.28 1zxhA12 ALA 20 HA -0.08 0.16 0.83 -0.75 4.34 4.51 1zxhA12 ALA 20 HB3 -0.10 0.03 0.05 -0.04 1.41 1.35 1zxhA12 VAL 21 H -0.07 -0.00 -0.07 -0.55 8.24 7.55 1zxhA12 VAL 21 HA -0.05 -0.01 0.39 -0.75 4.13 3.69 1zxhA12 VAL 21 HB -0.03 0.08 0.28 -0.04 2.12 2.41 1zxhA12 VAL 21 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1zxhA12 VAL 21 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.59 1zxhA12 ASP 22 H -0.04 0.60 0.20 -0.55 8.40 8.61 1zxhA12 ASP 22 HA -0.03 0.26 0.91 -0.75 4.63 5.01 1zxhA12 ASP 22 HB2 -0.01 0.07 0.04 -0.04 2.71 2.78 1zxhA12 ASP 22 HB3 0.01 -0.25 0.12 -0.04 2.70 2.55 1zxhA12 ALA 23 H 0.03 0.13 0.16 -0.55 8.40 8.18 1zxhA12 ALA 23 HA 0.08 0.31 0.65 -0.75 4.34 4.62 1zxhA12 ALA 23 HB3 0.12 0.03 0.12 -0.04 1.41 1.64 1zxhA12 GLU 24 H 0.06 0.20 0.16 -0.55 8.60 8.47 1zxhA12 GLU 24 HA 0.09 0.13 0.40 -0.75 4.29 4.16 1zxhA12 GLU 24 HB2 0.05 0.04 0.04 -0.04 2.09 2.17 1zxhA12 GLU 24 HB3 0.06 0.08 0.12 -0.04 1.99 2.21 1zxhA12 GLU 24 HG2 0.07 -0.04 0.11 -0.04 2.34 2.43 1zxhA12 GLU 24 HG3 0.05 0.02 0.11 -0.04 2.34 2.47 1zxhA12 THR 25 H 0.04 0.00 -0.69 -0.55 8.28 7.09 1zxhA12 THR 25 HA 0.04 0.10 0.52 -0.75 4.39 4.30 1zxhA12 THR 25 HB -0.00 0.30 0.10 -0.04 4.32 4.67 1zxhA12 THR 25 HG23 0.01 0.01 0.08 -0.04 1.22 1.27 1zxhA12 ALA 26 H 0.05 0.23 -0.39 -0.55 8.40 7.75 1zxhA12 ALA 26 HA 0.14 -0.01 0.58 -0.75 4.34 4.29 1zxhA12 ALA 26 HB3 0.14 0.12 0.16 -0.04 1.41 1.78 1zxhA12 ARG 27 H 0.16 0.19 -0.40 -0.55 8.46 7.86 1zxhA12 ARG 27 HA 0.56 0.07 0.49 -0.75 4.34 4.71 1zxhA12 ARG 27 HB2 0.16 -0.01 -0.05 -0.04 1.90 1.95 1zxhA12 ARG 27 HB3 0.15 0.07 0.14 -0.04 1.80 2.13 1zxhA12 ARG 27 HG2 0.19 -0.01 -0.03 -0.04 1.67 1.78 1zxhA12 ARG 27 HG3 0.34 0.03 -0.01 -0.04 1.67 1.99 1zxhA12 ARG 27 HD2 0.63 -0.01 -0.02 -0.04 3.22 3.77 1zxhA12 ARG 27 HD3 0.14 -0.02 -0.09 -0.04 3.22 3.21 1zxhA12 ASN 28 H 0.12 0.58 -0.08 -0.55 8.53 8.60 1zxhA12 ASN 28 HA 0.02 0.14 0.68 -0.75 4.76 4.85 1zxhA12 ASN 28 HB2 0.05 0.14 0.17 -0.04 2.88 3.20 1zxhA12 ASN 28 HB3 0.03 -0.01 0.03 -0.04 2.79 2.80 1zxhA12 ASN 28 HD21 0.03 -0.02 -0.00 -0.04 7.03 6.99 1zxhA12 ASN 28 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1zxhA12 ALA 29 H 0.08 0.50 0.14 -0.55 8.40 8.58 1zxhA12 ALA 29 HA 0.04 0.05 0.49 -0.75 4.34 4.17 1zxhA12 ALA 29 HB3 0.05 -0.02 0.15 -0.04 1.41 1.54 1zxhA12 PHE 30 H 0.25 0.23 -0.07 -0.55 8.34 8.20 1zxhA12 PHE 30 HA 0.06 0.03 0.42 -0.75 4.62 4.38 1zxhA12 PHE 30 HB2 0.07 -0.05 0.21 -0.04 3.15 3.34 1zxhA12 PHE 30 HB3 0.21 0.25 0.12 -0.04 3.06 3.59 1zxhA12 PHE 30 HD2 -0.02 -0.03 0.02 -0.04 7.28 7.20 1zxhA12 PHE 30 HE2 0.19 0.06 -0.14 -0.04 7.38 7.45 1zxhA12 PHE 30 HZ 0.05 0.00 -0.44 -0.04 7.32 6.89 1zxhA12 ILE 31 H 0.17 0.31 -0.41 -0.55 8.25 7.77 1zxhA12 ILE 31 HA -1.54 -0.04 0.26 -0.75 4.18 2.11 1zxhA12 ILE 31 HB -0.69 0.19 0.16 -0.04 1.89 1.50 1zxhA12 ILE 31 HG12 -0.63 0.02 -0.05 -0.04 1.49 0.79 1zxhA12 ILE 31 HG13 -1.46 -0.09 0.08 -0.04 1.21 -0.30 1zxhA12 ILE 31 HG23 -0.19 0.07 0.06 -0.04 0.93 0.83 1zxhA12 ILE 31 HD13 -1.24 -0.01 0.06 -0.04 0.88 -0.35 1zxhA12 GLN 32 H -0.09 0.29 -0.71 -0.55 8.47 7.42 1zxhA12 GLN 32 HA -0.14 0.07 0.43 -0.75 4.36 3.97 1zxhA12 GLN 32 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 1zxhA12 GLN 32 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.92 1zxhA12 GLN 32 HG2 -0.08 -0.02 0.07 -0.04 2.40 2.32 1zxhA12 GLN 32 HG3 -0.02 0.05 0.17 -0.04 2.39 2.54 1zxhA12 GLN 32 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.84 1zxhA12 GLN 32 HE22 -0.05 -0.05 -0.01 -0.04 7.69 7.54 1zxhA12 SER 33 H 0.05 0.40 -0.03 -0.55 8.46 8.33 1zxhA12 SER 33 HA 0.02 0.08 0.49 -0.75 4.49 4.33 1zxhA12 SER 33 HB2 0.10 0.00 0.09 -0.04 3.95 4.10 1zxhA12 SER 33 HB3 0.24 0.07 0.16 -0.04 3.93 4.37 1zxhA12 LEU 34 H 0.00 1.03 0.00 -0.55 8.37 8.85 1zxhA12 LEU 34 HA 0.19 0.02 0.31 -0.75 4.35 4.12 1zxhA12 LEU 34 HB2 -0.34 -0.04 -0.03 -0.04 1.64 1.19 1zxhA12 LEU 34 HB3 -0.25 0.19 -0.13 -0.04 1.64 1.41 1zxhA12 LEU 34 HG 0.42 -0.09 -0.17 -0.04 1.64 1.76 1zxhA12 LEU 34 HD13 -0.56 0.03 -0.20 -0.04 0.93 0.16 1zxhA12 LEU 34 HD23 0.25 -0.03 -0.28 -0.04 0.89 0.79 1zxhA12 LYS 35 H -0.19 0.41 -0.53 -0.55 8.42 7.56 1zxhA12 LYS 35 HA -0.14 0.03 0.16 -0.75 4.32 3.62 1zxhA12 LYS 35 HB2 -0.22 0.24 0.23 -0.04 1.87 2.08 1zxhA12 LYS 35 HB3 -0.17 -0.13 0.04 -0.04 1.79 1.50 1zxhA12 LYS 35 HG2 -0.28 -0.05 -0.04 -0.04 1.46 1.06 1zxhA12 LYS 35 HG3 -0.49 0.07 0.10 -0.04 1.46 1.10 1zxhA12 LYS 35 HD2 -0.18 -0.13 0.09 -0.04 1.69 1.43 1zxhA12 LYS 35 HD3 -0.22 0.39 0.17 -0.04 1.68 1.98 1zxhA12 LYS 35 HE2 -0.34 0.00 -0.03 -0.04 2.99 2.57 1zxhA12 LYS 35 HE3 -0.19 -0.05 -0.02 -0.04 2.99 2.69 1zxhA12 ASP 36 H -0.09 0.24 -0.50 -0.55 8.40 7.51 1zxhA12 ASP 36 HA -0.08 -0.03 0.33 -0.75 4.63 4.09 1zxhA12 ASP 36 HB2 -0.04 0.10 0.25 -0.04 2.71 2.99 1zxhA12 ASP 36 HB3 -0.04 0.14 0.11 -0.04 2.70 2.87 1zxhA12 ASP 37 H -0.19 0.20 -0.90 -0.55 8.40 6.96 1zxhA12 ASP 37 HA -0.27 0.11 0.70 -0.75 4.63 4.42 1zxhA12 ASP 37 HB2 -0.86 0.13 0.06 -0.04 2.71 2.00 1zxhA12 ASP 37 HB3 -1.70 -0.06 -0.09 -0.04 2.70 0.80 1zxhA12 GLY 38 H -0.29 0.42 -0.01 -0.55 8.43 8.01 1zxhA12 GLY 38 HA2 -0.13 0.15 0.81 -0.51 4.01 4.32 1zxhA12 GLY 38 HA3 -0.10 -0.05 0.30 -0.51 4.01 3.66 1zxhA12 VAL 39 H -0.12 0.49 -0.05 -0.55 8.24 8.00 1zxhA12 VAL 39 HA -0.14 -0.00 0.44 -0.75 4.13 3.68 1zxhA12 VAL 39 HB -0.11 0.00 -0.05 -0.04 2.12 1.92 1zxhA12 VAL 39 HG13 -0.08 -0.02 -0.02 -0.04 0.97 0.81 1zxhA12 VAL 39 HG23 -0.09 -0.01 -0.28 -0.04 0.95 0.53 1zxhA12 GLN 40 H -0.07 0.07 -0.28 -0.55 8.47 7.64 1zxhA12 GLN 40 HA -0.05 0.01 0.26 -0.75 4.36 3.81 1zxhA12 GLN 40 HB2 -0.05 -0.02 -0.15 -0.04 2.15 1.89 1zxhA12 GLN 40 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 1zxhA12 GLN 40 HG2 -0.05 0.01 0.02 -0.04 2.40 2.34 1zxhA12 GLN 40 HG3 -0.06 -0.02 -0.06 -0.04 2.39 2.21 1zxhA12 GLN 40 HE21 -0.05 0.06 0.00 -0.04 6.97 6.94 1zxhA12 GLN 40 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.61 1zxhA12 GLY 41 H -0.06 0.29 -0.92 -0.55 8.43 7.19 1zxhA12 GLY 41 HA2 -0.04 0.13 0.59 -0.51 4.01 4.19 1zxhA12 GLY 41 HA3 -0.03 -0.12 -0.40 -0.51 4.01 2.96 1zxhA12 VAL 42 H -0.01 0.77 0.08 -0.55 8.24 8.52 1zxhA12 VAL 42 HA -0.13 0.16 0.93 -0.75 4.13 4.34 1zxhA12 VAL 42 HB -0.05 0.03 0.00 -0.04 2.12 2.06 1zxhA12 VAL 42 HG13 0.02 0.01 0.11 -0.04 0.97 1.07 1zxhA12 VAL 42 HG23 -0.04 0.02 0.04 -0.04 0.95 0.92 1zxhA12 TRP 43 H -0.15 0.16 0.11 -0.55 7.97 7.54 1zxhA12 TRP 43 HA 0.03 0.72 0.75 -0.75 4.62 5.38 1zxhA12 TRP 43 HB2 0.13 -0.27 -0.40 -0.04 3.23 2.65 1zxhA12 TRP 43 HB3 -0.00 0.02 -0.37 -0.04 3.23 2.84 1zxhA12 TRP 43 HD1 0.12 0.02 -0.41 -0.04 7.22 6.91 1zxhA12 TRP 43 HE1 0.09 0.01 -0.02 -0.04 10.20 10.25 1zxhA12 TRP 43 HE3 -0.26 -0.03 -0.21 -0.04 7.59 7.05 1zxhA12 TRP 43 HZ2 -0.34 0.07 0.16 -0.04 7.44 7.29 1zxhA12 TRP 43 HZ3 -1.04 0.01 -0.23 -0.04 7.13 5.82 1zxhA12 TRP 43 HH2 -0.71 -0.07 -0.20 -0.04 7.19 6.16 1zxhA12 THR 44 H 0.28 0.12 0.17 -0.55 8.28 8.30 1zxhA12 THR 44 HA 0.28 0.16 0.89 -0.75 4.39 4.96 1zxhA12 THR 44 HB 0.07 -0.01 0.12 -0.04 4.32 4.46 1zxhA12 THR 44 HG23 0.11 0.03 0.02 -0.04 1.22 1.35 1zxhA12 TYR 45 H 0.22 0.18 0.06 -0.55 8.29 8.20 1zxhA12 TYR 45 HA -0.27 0.47 1.11 -0.75 4.56 5.12 1zxhA12 TYR 45 HB2 -0.90 -0.06 -0.38 -0.04 3.06 1.67 1zxhA12 TYR 45 HB3 -0.18 -0.02 -0.03 -0.04 2.98 2.72 1zxhA12 TYR 45 HD2 -1.01 -0.07 -0.44 -0.04 7.15 5.58 1zxhA12 TYR 45 HE2 -0.81 -0.02 -0.24 -0.04 6.85 5.74 1zxhA12 ASP 46 H -0.75 0.47 0.34 -0.55 8.40 7.91 1zxhA12 ASP 46 HA -0.35 0.24 0.88 -0.75 4.63 4.64 1zxhA12 ASP 46 HB2 -0.31 0.18 0.14 -0.04 2.71 2.69 1zxhA12 ASP 46 HB3 -0.39 -0.31 0.05 -0.04 2.70 2.01 1zxhA12 ASP 47 H -0.29 0.16 0.22 -0.55 8.40 7.94 1zxhA12 ASP 47 HA -0.38 0.22 0.74 -0.75 4.63 4.45 1zxhA12 ASP 47 HB2 -0.08 -0.01 0.13 -0.04 2.71 2.71 1zxhA12 ASP 47 HB3 -0.08 0.07 -0.04 -0.04 2.70 2.61 1zxhA12 ALA 48 H -0.21 -0.04 0.13 -0.55 8.40 7.73 1zxhA12 ALA 48 HA -0.11 0.13 0.38 -0.75 4.34 3.98 1zxhA12 ALA 48 HB3 -0.12 0.02 0.07 -0.04 1.41 1.34 1zxhA12 THR 49 H -0.32 -0.18 -0.40 -0.55 8.28 6.83 1zxhA12 THR 49 HA -0.18 0.25 0.75 -0.75 4.39 4.46 1zxhA12 THR 49 HB -0.19 0.08 -0.03 -0.04 4.32 4.15 1zxhA12 THR 49 HG23 -0.16 -0.02 -0.07 -0.04 1.22 0.93 1zxhA12 LYS 50 H -0.66 -0.08 -0.27 -0.55 8.42 6.86 1zxhA12 LYS 50 HA -1.00 0.13 0.37 -0.75 4.32 3.06 1zxhA12 LYS 50 HB2 -0.39 0.19 0.45 -0.04 1.87 2.07 1zxhA12 LYS 50 HB3 -1.41 -0.08 0.14 -0.04 1.79 0.40 1zxhA12 LYS 50 HG2 -0.25 -0.08 -0.10 -0.04 1.46 0.99 1zxhA12 LYS 50 HG3 -0.32 -0.03 -0.84 -0.04 1.46 0.22 1zxhA12 LYS 50 HD2 -0.10 0.01 -0.20 -0.04 1.69 1.36 1zxhA12 LYS 50 HD3 -0.13 0.19 -0.04 -0.04 1.68 1.67 1zxhA12 LYS 50 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 1zxhA12 LYS 50 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.03 1zxhA12 THR 51 H -0.79 -0.02 0.14 -0.55 8.28 7.06 1zxhA12 THR 51 HA -0.39 0.25 0.95 -0.75 4.39 4.45 1zxhA12 THR 51 HB -0.14 0.13 -0.00 -0.04 4.32 4.28 1zxhA12 THR 51 HG23 -0.14 0.01 -0.23 -0.04 1.22 0.82 1zxhA12 PHE 52 H -0.09 0.48 0.24 -0.55 8.34 8.42 1zxhA12 PHE 52 HA -0.24 0.22 0.77 -0.75 4.62 4.61 1zxhA12 PHE 52 HB2 -1.33 -0.01 -0.18 -0.04 3.15 1.59 1zxhA12 PHE 52 HB3 -1.58 -0.04 -0.14 -0.04 3.06 1.25 1zxhA12 PHE 52 HD2 -0.83 -0.00 -0.15 -0.04 7.28 6.26 1zxhA12 PHE 52 HE2 -0.03 0.01 -0.32 -0.04 7.38 7.00 1zxhA12 PHE 52 HZ 0.27 0.05 -0.11 -0.04 7.32 7.49 1zxhA12 THR 53 H 0.14 0.05 -0.01 -0.55 8.28 7.92 1zxhA12 THR 53 HA 0.13 0.19 1.08 -0.75 4.39 5.03 1zxhA12 THR 53 HB 0.07 -0.03 0.25 -0.04 4.32 4.57 1zxhA12 THR 53 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.14 1zxhA12 VAL 54 H 0.24 0.14 -0.34 -0.55 8.24 7.73 1zxhA12 VAL 54 HA 0.21 0.06 -0.33 -0.75 4.13 3.33 1zxhA12 VAL 54 HB 0.19 -0.05 -0.08 -0.04 2.12 2.13 1zxhA12 VAL 54 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 1zxhA12 VAL 54 HG23 0.02 -0.03 -0.20 -0.04 0.95 0.71 1zxhA12 GLN 55 H 0.09 0.86 0.32 -0.55 8.47 9.19 1zxhA12 GLN 55 HA -0.03 0.02 0.86 -0.75 4.36 4.45 1zxhA12 GLN 55 HB2 0.03 0.04 0.29 -0.04 2.15 2.47 1zxhA12 GLN 55 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 1zxhA12 GLN 55 HG2 -0.01 -0.21 0.09 -0.04 2.40 2.22 1zxhA12 GLN 55 HG3 0.04 0.03 0.01 -0.04 2.39 2.42 1zxhA12 GLN 55 HE21 0.00 -0.08 -0.01 -0.04 6.97 6.85 1zxhA12 GLN 55 HE22 -0.05 0.43 0.04 -0.04 7.69 8.07 1zxhA12 ALA 56 H -0.06 0.16 -0.07 -0.55 8.40 7.87 1zxhA12 ALA 56 HA -0.03 0.25 0.78 -0.75 4.34 4.59 1zxhA12 ALA 56 HB3 -0.05 0.04 -0.23 -0.04 1.41 1.13