============================================================================= 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. HIS 20 0.900 10.860 -10.703 -9.181 -99.200 -91.000 PHE 21 1.000 13.828 -13.926 -18.490 -99.200 -91.000 TYR 22 0.840 18.329 -15.696 -14.538 -99.200 -91.000 TYR 40 0.840 14.428 -16.045 -4.281 -99.200 -91.000 TYR 47 0.840 19.880 -25.163 -8.476 -99.200 -91.000 PHE 68 1.000 19.913 -25.559 -14.017 -99.200 -91.000 TRP 77 1.040 30.124 -29.965 -10.653 -99.200 -91.000 TRP6 77 1.020 29.944 -27.795 -11.557 -99.200 -91.000 TRP 84 1.040 26.299 -27.052 -19.544 -99.200 -91.000 TRP6 84 1.020 25.890 -25.804 -17.589 -99.200 -91.000 HIS 93 0.900 38.021 -29.790 -31.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zhgA1 ALA 10 HA 0.01 -0.05 0.17 -0.75 4.34 3.72 2zhgA1 ALA 10 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2zhgA1 LEU 11 H 0.02 0.08 0.10 -0.55 8.37 8.01 2zhgA1 LEU 11 HA 0.04 0.17 0.83 -0.75 4.35 4.64 2zhgA1 LEU 11 HB2 0.01 -0.04 0.06 -0.04 1.64 1.62 2zhgA1 LEU 11 HB3 0.01 -0.02 -0.11 -0.04 1.64 1.48 2zhgA1 LEU 11 HG -0.00 0.00 -0.12 -0.04 1.64 1.47 2zhgA1 LEU 11 HD13 0.02 0.00 -0.32 -0.04 0.93 0.60 2zhgA1 LEU 11 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 2zhgA1 LEU 12 H 0.10 0.74 0.36 -0.55 8.37 9.02 2zhgA1 LEU 12 HA 0.07 0.12 0.71 -0.75 4.35 4.50 2zhgA1 LEU 12 HB2 0.20 -0.06 0.06 -0.04 1.64 1.79 2zhgA1 LEU 12 HB3 0.11 -0.06 0.04 -0.04 1.64 1.69 2zhgA1 LEU 12 HG 0.07 0.07 0.07 -0.04 1.64 1.82 2zhgA1 LEU 12 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2zhgA1 LEU 12 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 2zhgA1 THR 13 H 0.08 0.11 0.23 -0.55 8.28 8.14 2zhgA1 THR 13 HA 0.07 0.34 0.76 -0.75 4.39 4.80 2zhgA1 THR 13 HB 0.04 0.14 0.15 -0.04 4.32 4.61 2zhgA1 THR 13 HG23 0.05 0.01 0.14 -0.04 1.22 1.38 2zhgA1 PRO 14 HA 0.47 0.08 0.30 -0.51 4.44 4.78 2zhgA1 PRO 14 HB2 0.14 -0.00 0.06 -0.04 2.28 2.44 2zhgA1 PRO 14 HB3 0.28 0.05 0.06 -0.04 2.02 2.36 2zhgA1 PRO 14 HG2 0.13 0.02 0.11 -0.04 2.03 2.25 2zhgA1 PRO 14 HG3 0.19 0.04 0.00 -0.04 2.03 2.22 2zhgA1 PRO 14 HD2 0.08 0.04 0.23 -0.04 3.68 3.99 2zhgA1 PRO 14 HD3 0.03 0.51 0.28 -0.04 3.65 4.44 2zhgA1 GLY 15 H 0.08 0.11 -0.27 -0.55 8.43 7.82 2zhgA1 GLY 15 HA2 0.03 0.07 0.36 -0.51 4.01 3.97 2zhgA1 GLY 15 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 2zhgA1 GLU 16 H 0.06 0.07 -0.10 -0.55 8.60 8.08 2zhgA1 GLU 16 HA 0.03 0.08 0.42 -0.75 4.29 4.06 2zhgA1 GLU 16 HB2 0.07 -0.00 0.20 -0.04 2.09 2.31 2zhgA1 GLU 16 HB3 0.04 0.07 0.05 -0.04 1.99 2.11 2zhgA1 GLU 16 HG2 0.03 0.08 0.08 -0.04 2.34 2.49 2zhgA1 GLU 16 HG3 0.05 -0.09 0.14 -0.04 2.34 2.40 2zhgA1 VAL 17 H 0.07 0.42 -0.13 -0.55 8.24 8.05 2zhgA1 VAL 17 HA -0.00 0.01 0.24 -0.75 4.13 3.62 2zhgA1 VAL 17 HB -0.11 0.12 -0.07 -0.04 2.12 2.02 2zhgA1 VAL 17 HG13 -0.21 -0.00 -0.16 -0.04 0.97 0.55 2zhgA1 VAL 17 HG23 0.05 0.02 -0.15 -0.04 0.95 0.84 2zhgA1 ALA 18 H 0.00 0.34 -0.66 -0.55 8.40 7.53 2zhgA1 ALA 18 HA -0.02 0.01 0.48 -0.75 4.34 4.06 2zhgA1 ALA 18 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 2zhgA1 LYS 19 H 0.01 0.53 0.11 -0.55 8.42 8.50 2zhgA1 LYS 19 HA 0.00 0.05 0.55 -0.75 4.32 4.17 2zhgA1 ARG 20 H 0.01 0.48 -0.01 -0.55 8.46 8.39 2zhgA1 ARG 20 HA 0.01 0.11 0.43 -0.75 4.34 4.13 2zhgA1 ARG 20 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.81 2zhgA1 ARG 20 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 2zhgA1 ARG 20 HG2 0.01 0.03 -0.02 -0.04 1.67 1.64 2zhgA1 ARG 20 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 2zhgA1 ARG 20 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.08 2zhgA1 ARG 20 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 2zhgA1 SER 21 H 0.01 0.13 -0.57 -0.55 8.46 7.48 2zhgA1 SER 21 HA 0.02 0.15 0.81 -0.75 4.49 4.72 2zhgA1 SER 21 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2zhgA1 SER 21 HB3 0.05 -0.08 -0.05 -0.04 3.93 3.81 2zhgA1 GLY 22 H 0.01 0.40 -0.04 -0.55 8.43 8.25 2zhgA1 GLY 22 HA2 0.01 0.03 0.35 -0.51 4.01 3.88 2zhgA1 GLY 22 HA3 0.02 0.09 0.57 -0.51 4.01 4.17 2zhgA1 VAL 23 H 0.01 0.24 0.12 -0.55 8.24 8.05 2zhgA1 VAL 23 HA 0.01 0.18 0.86 -0.75 4.13 4.43 2zhgA1 VAL 23 HB 0.01 -0.10 -0.00 -0.04 2.12 1.99 2zhgA1 VAL 23 HG13 0.12 0.05 -0.29 -0.04 0.97 0.80 2zhgA1 VAL 23 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.76 2zhgA1 ALA 24 H -0.05 0.14 0.13 -0.55 8.40 8.08 2zhgA1 ALA 24 HA -0.05 0.17 0.47 -0.75 4.34 4.18 2zhgA1 ALA 24 HB3 -0.07 0.00 0.13 -0.04 1.41 1.43 2zhgA1 VAL 25 H -0.08 0.23 0.20 -0.55 8.24 8.03 2zhgA1 VAL 25 HA -0.12 0.17 0.45 -0.75 4.13 3.87 2zhgA1 VAL 25 HB -0.13 -0.00 0.12 -0.04 2.12 2.06 2zhgA1 VAL 25 HG13 -0.33 0.01 -0.13 -0.04 0.97 0.48 2zhgA1 VAL 25 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.87 2zhgA1 SER 26 H -0.15 0.09 -0.13 -0.55 8.46 7.72 2zhgA1 SER 26 HA -0.23 0.12 0.38 -0.75 4.49 4.00 2zhgA1 SER 26 HB2 -0.08 0.08 -0.13 -0.04 3.95 3.78 2zhgA1 SER 26 HB3 -0.05 0.08 0.06 -0.04 3.93 3.98 2zhgA1 ALA 27 H -0.14 0.01 -0.55 -0.55 8.40 7.18 2zhgA1 ALA 27 HA -0.22 0.08 0.39 -0.75 4.34 3.84 2zhgA1 ALA 27 HB3 -0.23 0.08 0.05 -0.04 1.41 1.28 2zhgA1 LEU 28 H -0.13 0.38 -0.27 -0.55 8.37 7.80 2zhgA1 LEU 28 HA 0.02 0.04 0.33 -0.75 4.35 3.99 2zhgA1 LEU 28 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 2zhgA1 LEU 28 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.48 2zhgA1 LEU 28 HG -0.07 0.15 -0.09 -0.04 1.64 1.59 2zhgA1 LEU 28 HD13 -0.17 -0.03 -0.14 -0.04 0.93 0.55 2zhgA1 LEU 28 HD23 -0.03 0.00 -0.15 -0.04 0.89 0.67 2zhgA1 HIS 29 H -0.02 0.50 -0.17 -0.55 8.41 8.17 2zhgA1 HIS 29 HA 0.09 0.01 0.33 -0.75 4.63 4.31 2zhgA1 HIS 29 HB2 0.05 0.11 0.15 -0.04 3.26 3.53 2zhgA1 HIS 29 HB3 0.07 0.00 -0.03 -0.04 3.20 3.19 2zhgA1 HIS 29 HD2 0.03 0.00 -0.03 -0.04 6.97 6.93 2zhgA1 HIS 29 HE1 0.09 -0.06 -0.02 -0.04 7.75 7.71 2zhgA1 PHE 30 H 0.18 0.50 -0.27 -0.55 8.34 8.20 2zhgA1 PHE 30 HA 0.04 0.02 0.39 -0.75 4.62 4.32 2zhgA1 PHE 30 HB2 -0.05 0.01 0.10 -0.04 3.15 3.17 2zhgA1 PHE 30 HB3 -0.22 0.11 0.17 -0.04 3.06 3.08 2zhgA1 PHE 30 HD2 -0.05 0.00 -0.02 -0.04 7.28 7.17 2zhgA1 PHE 30 HE2 0.07 0.00 -0.04 -0.04 7.38 7.37 2zhgA1 PHE 30 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 2zhgA1 TYR 31 H -0.08 0.67 -0.06 -0.55 8.29 8.28 2zhgA1 TYR 31 HA -0.25 0.03 0.31 -0.75 4.56 3.90 2zhgA1 TYR 31 HB2 0.03 0.06 0.06 -0.04 3.06 3.17 2zhgA1 TYR 31 HB3 0.00 -0.07 -0.11 -0.04 2.98 2.76 2zhgA1 TYR 31 HD2 -0.03 -0.04 -0.11 -0.04 7.15 6.92 2zhgA1 TYR 31 HE2 0.11 -0.01 -0.08 -0.04 6.85 6.83 2zhgA1 GLU 32 H 0.14 0.56 -0.34 -0.55 8.60 8.42 2zhgA1 GLU 32 HA 0.07 0.07 0.51 -0.75 4.29 4.20 2zhgA1 GLU 32 HB2 0.17 -0.03 -0.02 -0.04 2.09 2.17 2zhgA1 GLU 32 HB3 0.11 0.14 0.09 -0.04 1.99 2.30 2zhgA1 GLU 32 HG2 0.05 0.02 -0.10 -0.04 2.34 2.27 2zhgA1 GLU 32 HG3 0.09 0.09 -0.02 -0.04 2.34 2.46 2zhgA1 SER 33 H 0.02 0.47 -0.10 -0.55 8.46 8.31 2zhgA1 SER 33 HA 0.00 0.03 0.47 -0.75 4.49 4.24 2zhgA1 SER 33 HB2 0.03 -0.06 0.09 -0.04 3.95 3.97 2zhgA1 SER 33 HB3 0.05 0.02 0.12 -0.04 3.93 4.09 2zhgA1 LYS 34 H -0.18 0.48 -0.25 -0.55 8.42 7.91 2zhgA1 LYS 34 HA -0.11 0.07 0.58 -0.75 4.32 4.11 2zhgA1 LYS 34 HB2 -0.37 0.03 0.04 -0.04 1.87 1.53 2zhgA1 LYS 34 HB3 -0.19 -0.05 0.07 -0.04 1.79 1.57 2zhgA1 LYS 34 HG2 -0.72 0.02 -0.06 -0.04 1.46 0.66 2zhgA1 LYS 34 HG3 -0.64 -0.09 -0.05 -0.04 1.46 0.64 2zhgA1 LYS 34 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 2zhgA1 LYS 34 HD3 -0.07 0.07 -0.04 -0.04 1.68 1.59 2zhgA1 LYS 34 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2zhgA1 LYS 34 HE3 0.17 -0.01 -0.03 -0.04 2.99 3.08 2zhgA1 GLY 35 H -0.03 0.25 -0.95 -0.55 8.43 7.16 2zhgA1 GLY 35 HA2 0.01 0.12 0.34 -0.51 4.01 3.96 2zhgA1 GLY 35 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.79 2zhgA1 LEU 36 H 0.02 0.69 0.04 -0.55 8.37 8.56 2zhgA1 LEU 36 HA 0.14 0.22 0.82 -0.75 4.35 4.78 2zhgA1 LEU 36 HB2 -0.05 -0.10 -0.07 -0.04 1.64 1.37 2zhgA1 LEU 36 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 2zhgA1 LEU 36 HG -0.09 0.12 -0.33 -0.04 1.64 1.30 2zhgA1 LEU 36 HD13 -0.24 -0.05 -0.07 -0.04 0.93 0.52 2zhgA1 LEU 36 HD23 -0.17 0.04 -0.20 -0.04 0.89 0.52 2zhgA1 ILE 37 H 0.05 0.24 -0.05 -0.55 8.25 7.93 2zhgA1 ILE 37 HA -0.11 0.16 0.62 -0.75 4.18 4.10 2zhgA1 ILE 37 HB 0.07 -0.03 0.04 -0.04 1.89 1.92 2zhgA1 ILE 37 HG12 0.17 -0.11 -0.35 -0.04 1.49 1.15 2zhgA1 ILE 37 HG13 0.14 0.02 -0.30 -0.04 1.21 1.03 2zhgA1 ILE 37 HG23 0.10 -0.01 -0.26 -0.04 0.93 0.72 2zhgA1 ILE 37 HD13 0.11 0.05 -0.08 -0.04 0.88 0.91 2zhgA1 THR 38 H 0.02 0.13 0.12 -0.55 8.28 8.00 2zhgA1 THR 38 HA 0.05 0.28 1.09 -0.75 4.39 5.06 2zhgA1 THR 38 HB 0.01 -0.06 -0.02 -0.04 4.32 4.21 2zhgA1 THR 38 HG23 0.01 0.06 0.04 -0.04 1.22 1.28 2zhgA1 SER 39 H 0.03 0.24 0.18 -0.55 8.46 8.37 2zhgA1 SER 39 HA -0.03 0.21 0.97 -0.75 4.49 4.89 2zhgA1 SER 39 HB2 0.07 0.01 -0.19 -0.04 3.95 3.80 2zhgA1 SER 39 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.89 2zhgA1 ILE 40 H -0.17 0.29 0.31 -0.55 8.25 8.13 2zhgA1 ILE 40 HA -0.04 0.13 0.72 -0.75 4.18 4.23 2zhgA1 ILE 40 HB -0.05 0.05 0.01 -0.04 1.89 1.86 2zhgA1 ILE 40 HG12 -0.02 0.01 0.10 -0.04 1.49 1.54 2zhgA1 ILE 40 HG13 -0.02 0.10 -0.04 -0.04 1.21 1.21 2zhgA1 ILE 40 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.62 2zhgA1 ILE 40 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2zhgA1 ARG 41 H -0.04 0.17 0.11 -0.55 8.46 8.15 2zhgA1 ARG 41 HA -0.07 0.31 0.72 -0.75 4.34 4.55 2zhgA1 ARG 41 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 2zhgA1 ARG 41 HB3 -0.04 -0.06 -0.11 -0.04 1.80 1.56 2zhgA1 ARG 41 HG2 -0.04 -0.05 -0.08 -0.04 1.67 1.46 2zhgA1 ARG 41 HG3 -0.03 0.03 -0.05 -0.04 1.67 1.58 2zhgA1 ARG 41 HD2 -0.06 0.31 -0.30 -0.04 3.22 3.14 2zhgA1 ARG 41 HD3 -0.08 -0.09 -0.54 -0.04 3.22 2.47 2zhgA1 ASN 42 H -0.04 0.67 0.13 -0.55 8.53 8.74 2zhgA1 ASN 42 HA -0.02 0.18 0.58 -0.75 4.76 4.74 2zhgA1 ASN 42 HB2 -0.02 -0.05 0.14 -0.04 2.88 2.91 2zhgA1 ASN 42 HB3 -0.03 0.10 -0.01 -0.04 2.79 2.80 2zhgA1 ASN 42 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2zhgA1 ASN 42 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 2zhgA1 SER 43 H -0.01 0.16 0.12 -0.55 8.46 8.18 2zhgA1 SER 43 HA -0.01 0.12 0.32 -0.75 4.49 4.16 2zhgA1 SER 43 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.06 2zhgA1 SER 43 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 2zhgA1 GLY 44 H -0.01 -0.05 -0.71 -0.55 8.43 7.12 2zhgA1 GLY 44 HA2 -0.01 0.28 0.89 -0.51 4.01 4.67 2zhgA1 GLY 44 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.80 2zhgA1 ASN 45 H -0.02 0.45 -0.17 -0.55 8.53 8.24 2zhgA1 ASN 45 HA -0.02 0.06 0.27 -0.75 4.76 4.30 2zhgA1 ASN 45 HB2 -0.01 0.00 -0.13 -0.04 2.88 2.70 2zhgA1 ASN 45 HB3 -0.01 0.12 -0.06 -0.04 2.79 2.80 2zhgA1 ASN 45 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.96 2zhgA1 ASN 45 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 2zhgA1 GLN 46 H -0.02 -0.06 -0.97 -0.55 8.47 6.87 2zhgA1 GLN 46 HA -0.02 0.08 0.55 -0.75 4.36 4.22 2zhgA1 GLN 46 HB2 -0.01 -0.13 0.03 -0.04 2.15 2.00 2zhgA1 GLN 46 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 2zhgA1 GLN 46 HG2 0.01 -0.02 0.07 -0.04 2.40 2.42 2zhgA1 GLN 46 HG3 0.00 0.18 0.04 -0.04 2.39 2.57 2zhgA1 GLN 46 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 2zhgA1 GLN 46 HE22 0.01 0.08 0.04 -0.04 7.69 7.77 2zhgA1 ARG 47 H -0.04 0.06 0.20 -0.55 8.46 8.13 2zhgA1 ARG 47 HA -0.16 0.23 0.53 -0.75 4.34 4.19 2zhgA1 ARG 47 HB2 -0.12 -0.09 0.08 -0.04 1.90 1.72 2zhgA1 ARG 47 HB3 -0.52 0.00 -0.01 -0.04 1.80 1.24 2zhgA1 ARG 47 HG2 -0.09 0.04 -0.05 -0.04 1.67 1.54 2zhgA1 ARG 47 HG3 -0.05 0.00 0.07 -0.04 1.67 1.65 2zhgA1 ARG 47 HD2 0.23 -0.06 -0.03 -0.04 3.22 3.31 2zhgA1 ARG 47 HD3 0.13 0.01 -0.10 -0.04 3.22 3.22 2zhgA1 ARG 48 H -0.31 0.48 0.39 -0.55 8.46 8.47 2zhgA1 ARG 48 HA -0.17 0.21 0.78 -0.75 4.34 4.40 2zhgA1 ARG 48 HB2 -0.09 0.04 -0.03 -0.04 1.90 1.77 2zhgA1 ARG 48 HB3 -0.05 -0.04 -0.09 -0.04 1.80 1.58 2zhgA1 ARG 48 HG2 -0.07 0.04 -0.48 -0.04 1.67 1.13 2zhgA1 ARG 48 HG3 -0.04 -0.07 -0.14 -0.04 1.67 1.39 2zhgA1 ARG 48 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.01 2zhgA1 ARG 48 HD3 -0.02 0.12 -0.18 -0.04 3.22 3.10 2zhgA1 TYR 49 H 0.05 0.85 0.27 -0.55 8.29 8.91 2zhgA1 TYR 49 HA 0.03 0.28 1.20 -0.75 4.56 5.32 2zhgA1 TYR 49 HB2 0.05 -0.08 -0.07 -0.04 3.06 2.92 2zhgA1 TYR 49 HB3 0.05 0.02 -0.05 -0.04 2.98 2.96 2zhgA1 TYR 49 HD2 0.05 0.15 -0.21 -0.04 7.15 7.10 2zhgA1 TYR 49 HE2 0.07 -0.05 -0.18 -0.04 6.85 6.65 2zhgA1 LYS 50 H 0.17 0.26 0.15 -0.55 8.42 8.45 2zhgA1 LYS 50 HA 0.07 0.15 0.58 -0.75 4.32 4.36 2zhgA1 LYS 50 HB2 0.09 0.06 0.18 -0.04 1.87 2.16 2zhgA1 LYS 50 HB3 0.09 -0.08 0.18 -0.04 1.79 1.95 2zhgA1 LYS 50 HG2 0.05 0.01 0.04 -0.04 1.46 1.51 2zhgA1 LYS 50 HG3 0.04 0.04 0.01 -0.04 1.46 1.50 2zhgA1 LYS 50 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 2zhgA1 LYS 50 HD3 0.06 -0.00 0.02 -0.04 1.68 1.72 2zhgA1 LYS 50 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2zhgA1 LYS 50 HE3 0.03 0.06 0.00 -0.04 2.99 3.04 2zhgA1 ARG 51 H 0.07 0.34 0.24 -0.55 8.46 8.56 2zhgA1 ARG 51 HA 0.06 0.02 0.35 -0.75 4.34 4.01 2zhgA1 ARG 51 HB2 0.03 -0.03 0.07 -0.04 1.90 1.92 2zhgA1 ARG 51 HB3 0.02 0.02 0.01 -0.04 1.80 1.82 2zhgA1 ARG 51 HG2 0.04 0.07 0.23 -0.04 1.67 1.96 2zhgA1 ARG 51 HG3 0.02 0.07 0.09 -0.04 1.67 1.81 2zhgA1 ARG 51 HD2 0.02 -0.01 0.04 -0.04 3.22 3.22 2zhgA1 ARG 51 HD3 0.04 -0.10 0.07 -0.04 3.22 3.18 2zhgA1 ASP 52 H 0.06 0.06 -0.42 -0.55 8.40 7.56 2zhgA1 ASP 52 HA 0.00 0.00 0.41 -0.75 4.63 4.30 2zhgA1 ASP 52 HB2 0.09 -0.03 0.09 -0.04 2.71 2.82 2zhgA1 ASP 52 HB3 0.22 0.04 0.01 -0.04 2.70 2.94 2zhgA1 VAL 53 H 0.14 0.76 -0.27 -0.55 8.24 8.32 2zhgA1 VAL 53 HA 0.31 0.01 0.38 -0.75 4.13 4.08 2zhgA1 VAL 53 HB 0.14 0.02 0.05 -0.04 2.12 2.28 2zhgA1 VAL 53 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.67 2zhgA1 VAL 53 HG23 -0.02 -0.02 0.00 -0.04 0.95 0.87 2zhgA1 LEU 54 H 0.05 0.75 -0.11 -0.55 8.37 8.52 2zhgA1 LEU 54 HA 0.03 0.01 0.35 -0.75 4.35 3.99 2zhgA1 LEU 54 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 2zhgA1 LEU 54 HB3 0.00 0.03 -0.03 -0.04 1.64 1.61 2zhgA1 LEU 54 HG 0.02 -0.06 0.05 -0.04 1.64 1.61 2zhgA1 LEU 54 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2zhgA1 LEU 54 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2zhgA1 ARG 55 H -0.03 0.28 -0.11 -0.55 8.46 8.05 2zhgA1 ARG 55 HA -0.07 0.04 0.42 -0.75 4.34 3.98 2zhgA1 ARG 55 HB2 -0.28 0.16 0.19 -0.04 1.90 1.92 2zhgA1 ARG 55 HB3 -0.26 -0.02 0.02 -0.04 1.80 1.51 2zhgA1 ARG 55 HG2 -0.14 0.00 0.04 -0.04 1.67 1.53 2zhgA1 ARG 55 HG3 -0.10 -0.04 0.05 -0.04 1.67 1.54 2zhgA1 ARG 55 HD2 -0.13 -0.01 0.02 -0.04 3.22 3.05 2zhgA1 ARG 55 HD3 -0.16 -0.01 0.06 -0.04 3.22 3.08 2zhgA1 TYR 56 H 0.01 0.36 -0.11 -0.55 8.29 8.01 2zhgA1 TYR 56 HA 0.11 0.04 0.46 -0.75 4.56 4.41 2zhgA1 TYR 56 HB2 0.05 0.04 0.22 -0.04 3.06 3.33 2zhgA1 TYR 56 HB3 0.15 0.09 0.02 -0.04 2.98 3.19 2zhgA1 TYR 56 HD2 -0.27 -0.01 -0.10 -0.04 7.15 6.73 2zhgA1 TYR 56 HE2 -0.31 -0.02 -0.04 -0.04 6.85 6.44 2zhgA1 VAL 57 H 0.18 0.66 0.03 -0.55 8.24 8.57 2zhgA1 VAL 57 HA 0.09 -0.02 0.34 -0.75 4.13 3.78 2zhgA1 VAL 57 HB 0.08 0.13 0.13 -0.04 2.12 2.42 2zhgA1 VAL 57 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.90 2zhgA1 VAL 57 HG23 0.11 0.02 -0.02 -0.04 0.95 1.03 2zhgA1 ALA 58 H 0.08 0.57 -0.22 -0.55 8.40 8.28 2zhgA1 ALA 58 HA 0.07 0.01 0.38 -0.75 4.34 4.05 2zhgA1 ALA 58 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 2zhgA1 ILE 59 H 0.17 0.51 -0.22 -0.55 8.25 8.16 2zhgA1 ILE 59 HA 0.37 -0.04 0.50 -0.75 4.18 4.25 2zhgA1 ILE 59 HB 0.42 0.18 0.26 -0.04 1.89 2.70 2zhgA1 ILE 59 HG12 0.50 -0.09 0.05 -0.04 1.49 1.90 2zhgA1 ILE 59 HG13 0.15 0.22 0.12 -0.04 1.21 1.66 2zhgA1 ILE 59 HG23 0.75 -0.03 -0.10 -0.04 0.93 1.51 2zhgA1 ILE 59 HD13 0.09 -0.04 -0.05 -0.04 0.88 0.84 2zhgA1 ILE 60 H 0.19 0.70 0.01 -0.55 8.25 8.60 2zhgA1 ILE 60 HA -0.03 -0.00 0.36 -0.75 4.18 3.75 2zhgA1 ILE 60 HB -0.08 0.15 0.18 -0.04 1.89 2.09 2zhgA1 ILE 60 HG12 -0.14 -0.01 -0.03 -0.04 1.49 1.26 2zhgA1 ILE 60 HG13 0.19 0.18 -0.09 -0.04 1.21 1.45 2zhgA1 ILE 60 HG23 -0.41 -0.03 -0.12 -0.04 0.93 0.33 2zhgA1 ILE 60 HD13 -0.37 -0.02 -0.13 -0.04 0.88 0.32 2zhgA1 LYS 61 H 0.06 0.60 -0.19 -0.55 8.42 8.33 2zhgA1 LYS 61 HA -0.01 -0.00 0.47 -0.75 4.32 4.03 2zhgA1 LYS 61 HB2 0.06 0.17 0.15 -0.04 1.87 2.21 2zhgA1 LYS 61 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 2zhgA1 LYS 61 HG2 0.06 -0.08 -0.01 -0.04 1.46 1.39 2zhgA1 LYS 61 HG3 0.07 0.10 -0.00 -0.04 1.46 1.58 2zhgA1 LYS 61 HD2 0.06 0.05 -0.03 -0.04 1.69 1.73 2zhgA1 LYS 61 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.65 2zhgA1 LYS 61 HE2 0.08 -0.08 -0.05 -0.04 2.99 2.90 2zhgA1 LYS 61 HE3 0.10 -0.08 -0.13 -0.04 2.99 2.84 2zhgA1 ILE 62 H 0.10 0.49 -0.06 -0.55 8.25 8.24 2zhgA1 ILE 62 HA 0.05 0.02 0.49 -0.75 4.18 3.99 2zhgA1 ILE 62 HB 0.31 0.06 0.17 -0.04 1.89 2.39 2zhgA1 ILE 62 HG12 0.13 -0.05 0.05 -0.04 1.49 1.57 2zhgA1 ILE 62 HG13 0.14 0.31 0.15 -0.04 1.21 1.76 2zhgA1 ILE 62 HG23 0.21 -0.02 -0.04 -0.04 0.93 1.04 2zhgA1 ILE 62 HD13 0.25 -0.03 -0.03 -0.04 0.88 1.03 2zhgA1 ALA 63 H -0.09 0.75 -0.14 -0.55 8.40 8.38 2zhgA1 ALA 63 HA -0.95 -0.03 0.33 -0.75 4.34 2.94 2zhgA1 ALA 63 HB3 -0.98 0.03 0.05 -0.04 1.41 0.47 2zhgA1 GLN 64 H -0.17 0.41 -0.27 -0.55 8.47 7.90 2zhgA1 GLN 64 HA -0.16 0.14 0.46 -0.75 4.36 4.05 2zhgA1 GLN 64 HB2 -0.05 0.11 0.16 -0.04 2.15 2.33 2zhgA1 GLN 64 HB3 -0.05 -0.08 0.02 -0.04 2.02 1.87 2zhgA1 GLN 64 HG2 -0.13 0.14 0.10 -0.04 2.40 2.47 2zhgA1 GLN 64 HG3 -0.04 -0.08 -0.04 -0.04 2.39 2.19 2zhgA1 GLN 64 HE21 0.11 -0.08 -0.02 -0.04 6.97 6.94 2zhgA1 GLN 64 HE22 0.08 0.00 -0.06 -0.04 7.69 7.67 2zhgA1 ARG 65 H -0.07 0.61 -0.06 -0.55 8.46 8.39 2zhgA1 ARG 65 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 2zhgA1 ARG 65 HB2 -0.02 0.13 0.27 -0.04 1.90 2.24 2zhgA1 ARG 65 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 2zhgA1 ARG 65 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.65 2zhgA1 ARG 65 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 2zhgA1 ARG 65 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2zhgA1 ARG 65 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 2zhgA1 ILE 66 H -0.14 0.49 -0.27 -0.55 8.25 7.78 2zhgA1 ILE 66 HA -0.07 -0.02 0.34 -0.75 4.18 3.68 2zhgA1 ILE 66 HB -0.35 0.13 0.04 -0.04 1.89 1.67 2zhgA1 ILE 66 HG12 -0.15 0.55 0.12 -0.04 1.49 1.97 2zhgA1 ILE 66 HG13 -0.17 -0.12 -0.06 -0.04 1.21 0.82 2zhgA1 ILE 66 HG23 -0.08 -0.03 0.02 -0.04 0.93 0.80 2zhgA1 ILE 66 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.79 2zhgA1 GLY 67 H -0.15 0.41 -0.67 -0.55 8.43 7.47 2zhgA1 GLY 67 HA2 -0.08 0.04 0.27 -0.51 4.01 3.72 2zhgA1 GLY 67 HA3 -0.08 0.06 0.69 -0.51 4.01 4.16 2zhgA1 ILE 68 H -0.26 0.50 0.11 -0.55 8.25 8.05 2zhgA1 ILE 68 HA -0.17 0.14 0.67 -0.75 4.18 4.07 2zhgA1 ILE 68 HB -0.56 0.02 -0.05 -0.04 1.89 1.26 2zhgA1 ILE 68 HG12 -0.28 -0.01 -0.11 -0.04 1.49 1.04 2zhgA1 ILE 68 HG13 -0.36 -0.00 -0.25 -0.04 1.21 0.56 2zhgA1 ILE 68 HG23 -0.27 -0.00 -0.19 -0.04 0.93 0.42 2zhgA1 ILE 68 HD13 -1.15 -0.02 -0.02 -0.04 0.88 -0.36 2zhgA1 PRO 69 HA -0.06 0.10 0.54 -0.51 4.44 4.51 2zhgA1 PRO 69 HB2 -0.03 -0.11 0.04 -0.04 2.28 2.13 2zhgA1 PRO 69 HB3 -0.04 0.13 0.10 -0.04 2.02 2.17 2zhgA1 PRO 69 HG2 -0.06 -0.21 0.13 -0.04 2.03 1.85 2zhgA1 PRO 69 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 2zhgA1 PRO 69 HD2 -0.10 0.09 0.22 -0.04 3.68 3.85 2zhgA1 PRO 69 HD3 -0.08 0.30 0.23 -0.04 3.65 4.07 2zhgA1 LEU 70 H -0.03 0.19 0.15 -0.55 8.37 8.13 2zhgA1 LEU 70 HA -0.13 0.12 0.33 -0.75 4.35 3.90 2zhgA1 LEU 70 HB2 0.02 -0.06 0.13 -0.04 1.64 1.69 2zhgA1 LEU 70 HB3 -0.06 0.07 -0.02 -0.04 1.64 1.60 2zhgA1 LEU 70 HG 0.07 0.00 0.10 -0.04 1.64 1.77 2zhgA1 LEU 70 HD13 0.33 0.00 -0.02 -0.04 0.93 1.21 2zhgA1 LEU 70 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.78 2zhgA1 ALA 71 H -0.03 0.09 -0.14 -0.55 8.40 7.78 2zhgA1 ALA 71 HA -0.04 0.13 0.37 -0.75 4.34 4.05 2zhgA1 ALA 71 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2zhgA1 THR 72 H -0.05 0.12 -0.29 -0.55 8.28 7.51 2zhgA1 THR 72 HA -0.01 0.04 0.43 -0.75 4.39 4.10 2zhgA1 THR 72 HB -0.07 0.18 0.10 -0.04 4.32 4.48 2zhgA1 THR 72 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 2zhgA1 ILE 73 H -0.13 0.47 -0.19 -0.55 8.25 7.84 2zhgA1 ILE 73 HA -0.06 0.03 0.38 -0.75 4.18 3.77 2zhgA1 ILE 73 HB -0.27 0.08 0.08 -0.04 1.89 1.73 2zhgA1 ILE 73 HG12 -0.37 -0.04 -0.12 -0.04 1.49 0.92 2zhgA1 ILE 73 HG13 -0.25 0.12 -0.33 -0.04 1.21 0.71 2zhgA1 ILE 73 HG23 -0.60 -0.02 -0.10 -0.04 0.93 0.17 2zhgA1 ILE 73 HD13 -0.28 -0.02 -0.15 -0.04 0.88 0.39 2zhgA1 GLY 74 H -0.13 0.46 -0.29 -0.55 8.43 7.92 2zhgA1 GLY 74 HA2 -0.09 0.08 0.59 -0.51 4.01 4.08 2zhgA1 GLY 74 HA3 -0.06 0.13 0.29 -0.51 4.01 3.86 2zhgA1 GLU 75 H -0.02 0.51 0.02 -0.55 8.60 8.57 2zhgA1 GLU 75 HA 0.03 0.02 0.38 -0.75 4.29 3.97 2zhgA1 GLU 75 HB2 0.00 -0.01 0.28 -0.04 2.09 2.32 2zhgA1 GLU 75 HB3 0.03 -0.00 0.00 -0.04 1.99 1.98 2zhgA1 GLU 75 HG2 0.02 -0.03 0.08 -0.04 2.34 2.37 2zhgA1 GLU 75 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 2zhgA1 ALA 76 H 0.05 0.15 -0.88 -0.55 8.40 7.17 2zhgA1 ALA 76 HA 0.10 0.10 0.76 -0.75 4.34 4.55 2zhgA1 ALA 76 HB3 0.20 0.00 0.01 -0.04 1.41 1.58 2zhgA1 PHE 77 H 0.21 0.25 -0.22 -0.55 8.34 8.03 2zhgA1 PHE 77 HA 0.06 -0.00 0.52 -0.75 4.62 4.45 2zhgA1 PHE 77 HB2 0.04 0.12 0.24 -0.04 3.15 3.51 2zhgA1 PHE 77 HB3 0.01 -0.10 0.03 -0.04 3.06 2.96 2zhgA1 PHE 77 HD2 0.05 0.00 -0.08 -0.04 7.28 7.21 2zhgA1 PHE 77 HE2 0.19 -0.03 -0.02 -0.04 7.38 7.47 2zhgA1 PHE 77 HZ 0.32 -0.06 -0.03 -0.04 7.32 7.51 2zhgA1 GLY 78 H 0.13 0.24 -0.42 -0.55 8.43 7.83 2zhgA1 GLY 78 HA2 0.06 0.00 0.25 -0.51 4.01 3.81 2zhgA1 GLY 78 HA3 0.06 0.01 0.57 -0.51 4.01 4.14 2zhgA1 VAL 79 H 0.03 0.21 0.10 -0.55 8.24 8.03 2zhgA1 VAL 79 HA 0.03 0.28 0.55 -0.75 4.13 4.24 2zhgA1 VAL 79 HB 0.01 -0.04 0.02 -0.04 2.12 2.07 2zhgA1 VAL 79 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 2zhgA1 VAL 79 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.65 2zhgA1 THR 85 HA 0.02 -0.04 0.13 -0.75 4.39 3.75 2zhgA1 LEU 86 H 0.02 0.20 0.11 -0.55 8.37 8.16 2zhgA1 LEU 86 HA 0.01 0.14 0.97 -0.75 4.35 4.72 2zhgA1 LEU 86 HB2 -0.16 0.03 0.05 -0.04 1.64 1.52 2zhgA1 LEU 86 HB3 -0.16 -0.03 0.18 -0.04 1.64 1.59 2zhgA1 LEU 86 HG -0.08 0.10 -0.18 -0.04 1.64 1.44 2zhgA1 LEU 86 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.79 2zhgA1 LEU 86 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.44 2zhgA1 SER 87 H -0.00 0.13 0.12 -0.55 8.46 8.16 2zhgA1 SER 87 HA -0.01 0.26 0.61 -0.75 4.49 4.59 2zhgA1 SER 87 HB2 0.01 -0.19 0.24 -0.04 3.95 3.96 2zhgA1 SER 87 HB3 0.00 0.18 0.06 -0.04 3.93 4.13 2zhgA1 ALA 88 H 0.01 0.15 0.20 -0.55 8.40 8.22 2zhgA1 ALA 88 HA 0.06 0.19 0.61 -0.75 4.34 4.45 2zhgA1 ALA 88 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2zhgA1 LYS 89 H 0.02 0.03 0.08 -0.55 8.42 8.00 2zhgA1 LYS 89 HA 0.01 0.14 0.42 -0.75 4.32 4.15 2zhgA1 GLU 90 H 0.01 -0.02 -0.22 -0.55 8.60 7.83 2zhgA1 GLU 90 HA -0.04 0.13 0.34 -0.75 4.29 3.97 2zhgA1 TRP 91 H 0.17 0.30 -0.31 -0.55 7.97 7.58 2zhgA1 TRP 91 HA -0.16 0.02 0.35 -0.75 4.62 4.08 2zhgA1 TRP 91 HB2 -0.10 0.05 0.11 -0.04 3.23 3.24 2zhgA1 TRP 91 HB3 -0.08 0.12 0.11 -0.04 3.23 3.34 2zhgA1 TRP 91 HD1 -0.05 0.03 -0.08 -0.04 7.22 7.07 2zhgA1 TRP 91 HE1 -0.03 0.01 -0.05 -0.04 10.20 10.09 2zhgA1 TRP 91 HE3 -0.10 0.01 0.05 -0.04 7.59 7.50 2zhgA1 TRP 91 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 2zhgA1 TRP 91 HZ3 0.04 0.03 0.02 -0.04 7.13 7.18 2zhgA1 TRP 91 HH2 0.06 0.04 0.00 -0.04 7.19 7.24 2zhgA1 LYS 92 H 0.01 0.36 -0.35 -0.55 8.42 7.89 2zhgA1 LYS 92 HA -0.41 -0.02 0.45 -0.75 4.32 3.59 2zhgA1 GLN 93 H -0.16 0.51 -0.14 -0.55 8.47 8.13 2zhgA1 GLN 93 HA -0.16 -0.02 0.46 -0.75 4.36 3.89 2zhgA1 LEU 94 H -0.38 0.60 -0.00 -0.55 8.37 8.03 2zhgA1 LEU 94 HA -0.77 0.07 0.42 -0.75 4.35 3.32 2zhgA1 LEU 94 HB2 -0.71 -0.03 0.17 -0.04 1.64 1.03 2zhgA1 LEU 94 HB3 -1.57 -0.01 -0.02 -0.04 1.64 0.00 2zhgA1 LEU 94 HG -0.22 0.04 -0.02 -0.04 1.64 1.40 2zhgA1 LEU 94 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2zhgA1 LEU 94 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.71 2zhgA1 SER 95 H -1.13 0.56 0.12 -0.55 8.46 7.47 2zhgA1 SER 95 HA -0.61 -0.01 0.31 -0.75 4.49 3.43 2zhgA1 SER 95 HB2 -0.67 -0.05 0.05 -0.04 3.95 3.25 2zhgA1 SER 95 HB3 -2.13 0.07 0.15 -0.04 3.93 1.99 2zhgA1 SER 96 H -0.40 0.45 -0.30 -0.55 8.46 7.67 2zhgA1 SER 96 HA -0.13 -0.02 0.46 -0.75 4.49 4.05 2zhgA1 SER 96 HB2 -0.10 -0.08 0.06 -0.04 3.95 3.79 2zhgA1 SER 96 HB3 -0.16 0.04 0.16 -0.04 3.93 3.92 2zhgA1 GLN 97 H -0.26 0.54 0.00 -0.55 8.47 8.21 2zhgA1 GLN 97 HA -0.03 -0.07 0.41 -0.75 4.36 3.92 2zhgA1 GLN 97 HB2 -0.13 0.00 0.22 -0.04 2.15 2.20 2zhgA1 GLN 97 HB3 -0.38 0.19 0.28 -0.04 2.02 2.07 2zhgA1 GLN 97 HG2 0.25 -0.03 -0.15 -0.04 2.40 2.43 2zhgA1 GLN 97 HG3 0.06 -0.08 0.11 -0.04 2.39 2.44 2zhgA1 GLN 97 HE21 0.09 0.04 -0.02 -0.04 6.97 7.04 2zhgA1 GLN 97 HE22 0.11 -0.05 -0.01 -0.04 7.69 7.70 2zhgA1 TRP 98 H -0.08 0.39 -0.72 -0.55 7.97 7.01 2zhgA1 TRP 98 HA -0.05 0.08 0.89 -0.75 4.62 4.79 2zhgA1 TRP 98 HB2 -0.11 0.10 0.04 -0.04 3.23 3.22 2zhgA1 TRP 98 HB3 -0.05 -0.04 -0.01 -0.04 3.23 3.08 2zhgA1 TRP 98 HD1 -0.05 0.09 -0.48 -0.04 7.22 6.74 2zhgA1 TRP 98 HE1 -0.04 0.02 -0.12 -0.04 10.20 10.01 2zhgA1 TRP 98 HE3 -0.05 0.00 -0.13 -0.04 7.59 7.37 2zhgA1 TRP 98 HZ2 -0.06 0.04 -0.06 -0.04 7.44 7.31 2zhgA1 TRP 98 HZ3 0.10 -0.01 -0.01 -0.04 7.13 7.17 2zhgA1 TRP 98 HH2 0.13 0.01 -0.10 -0.04 7.19 7.18 2zhgA1 ARG 99 H 0.05 0.71 0.28 -0.55 8.46 8.95 2zhgA1 ARG 99 HA 0.06 0.00 0.44 -0.75 4.34 4.08 2zhgA1 ARG 99 HB2 0.01 -0.05 0.13 -0.04 1.90 1.94 2zhgA1 ARG 99 HB3 -0.03 0.11 0.28 -0.04 1.80 2.12 2zhgA1 ARG 99 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.55 2zhgA1 ARG 99 HG3 0.00 0.03 -0.40 -0.04 1.67 1.26 2zhgA1 ARG 99 HD2 0.01 -0.00 0.09 -0.04 3.22 3.28 2zhgA1 ARG 99 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2zhgA1 GLU 100 H 0.05 0.44 -0.48 -0.55 8.60 8.07 2zhgA1 GLU 100 HA 0.03 0.06 0.51 -0.75 4.29 4.14 2zhgA1 GLU 100 HB2 0.02 0.17 0.05 -0.04 2.09 2.29 2zhgA1 GLU 100 HB3 0.04 0.03 0.02 -0.04 1.99 2.05 2zhgA1 GLU 100 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 2zhgA1 GLU 100 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.26 2zhgA1 GLU 101 H 0.09 0.35 -0.02 -0.55 8.60 8.47 2zhgA1 GLU 101 HA 0.03 -0.03 0.48 -0.75 4.29 4.02 2zhgA1 GLU 101 HB2 0.05 0.11 0.21 -0.04 2.09 2.42 2zhgA1 GLU 101 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 2zhgA1 GLU 101 HG2 0.06 -0.08 0.12 -0.04 2.34 2.39 2zhgA1 GLU 101 HG3 0.10 0.15 0.15 -0.04 2.34 2.70 2zhgA1 LEU 102 H 0.04 0.73 -0.12 -0.55 8.37 8.47 2zhgA1 LEU 102 HA -0.01 0.09 0.39 -0.75 4.35 4.06 2zhgA1 LEU 102 HB2 0.03 0.13 0.11 -0.04 1.64 1.87 2zhgA1 LEU 102 HB3 0.02 0.06 0.01 -0.04 1.64 1.69 2zhgA1 LEU 102 HG 0.01 -0.04 0.01 -0.04 1.64 1.59 2zhgA1 LEU 102 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2zhgA1 LEU 102 HD23 -0.02 0.01 0.13 -0.04 0.89 0.96 2zhgA1 ASP 103 H 0.02 0.24 -0.92 -0.55 8.40 7.19 2zhgA1 ASP 103 HA -0.07 0.02 0.58 -0.75 4.63 4.40 2zhgA1 ASP 103 HB2 0.02 0.33 0.29 -0.04 2.71 3.30 2zhgA1 ASP 103 HB3 0.05 0.01 0.21 -0.04 2.70 2.93 2zhgA1 ARG 104 H 0.04 0.64 0.24 -0.55 8.46 8.82 2zhgA1 ARG 104 HA 0.13 -0.03 0.41 -0.75 4.34 4.10 2zhgA1 ARG 105 H 0.01 0.82 -0.05 -0.55 8.46 8.68 2zhgA1 ARG 105 HA 0.01 -0.04 0.34 -0.75 4.34 3.89 2zhgA1 ARG 105 HB2 -0.01 0.21 0.11 -0.04 1.90 2.17 2zhgA1 ARG 105 HB3 -0.02 0.06 0.04 -0.04 1.80 1.84 2zhgA1 ARG 105 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.56 2zhgA1 ARG 105 HG3 -0.01 -0.09 0.07 -0.04 1.67 1.60 2zhgA1 ARG 105 HD2 -0.03 -0.05 0.03 -0.04 3.22 3.13 2zhgA1 ARG 105 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2zhgA1 ILE 106 H -0.04 0.39 -0.35 -0.55 8.25 7.70 2zhgA1 ILE 106 HA -0.04 -0.03 0.43 -0.75 4.18 3.78 2zhgA1 ILE 106 HB -0.17 0.15 0.27 -0.04 1.89 2.10 2zhgA1 ILE 106 HG12 -0.05 -0.11 0.09 -0.04 1.49 1.39 2zhgA1 ILE 106 HG13 -0.05 0.49 0.25 -0.04 1.21 1.86 2zhgA1 ILE 106 HG23 -0.14 -0.04 -0.12 -0.04 0.93 0.58 2zhgA1 ILE 106 HD13 -0.06 -0.04 0.04 -0.04 0.88 0.78 2zhgA1 HIS 107 H -0.07 0.67 0.01 -0.55 8.41 8.47 2zhgA1 HIS 107 HA 0.00 -0.04 0.43 -0.75 4.63 4.26 2zhgA1 HIS 107 HB2 0.00 0.17 0.20 -0.04 3.26 3.60 2zhgA1 HIS 107 HB3 0.00 -0.07 0.02 -0.04 3.20 3.11 2zhgA1 HIS 107 HD2 0.00 -0.01 -0.10 -0.04 6.97 6.82 2zhgA1 HIS 107 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 2zhgA1 THR 108 H 0.07 0.61 -0.20 -0.55 8.28 8.21 2zhgA1 THR 108 HA 0.04 -0.02 0.43 -0.75 4.39 4.08 2zhgA1 THR 108 HB 0.02 0.22 0.20 -0.04 4.32 4.72 2zhgA1 THR 108 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2zhgA1 LEU 109 H 0.01 0.58 0.02 -0.55 8.37 8.43 2zhgA1 LEU 109 HA 0.01 -0.02 0.46 -0.75 4.35 4.04 2zhgA1 LEU 109 HB2 -0.01 0.15 0.22 -0.04 1.64 1.95 2zhgA1 LEU 109 HB3 -0.00 -0.07 0.04 -0.04 1.64 1.56 2zhgA1 LEU 109 HG -0.00 -0.06 0.06 -0.04 1.64 1.59 2zhgA1 LEU 109 HD13 -0.00 0.10 0.04 -0.04 0.93 1.03 2zhgA1 LEU 109 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 2zhgA1 VAL 110 H 0.02 0.65 -0.16 -0.55 8.24 8.20 2zhgA1 VAL 110 HA 0.01 -0.01 0.46 -0.75 4.13 3.84 2zhgA1 VAL 110 HB 0.07 0.11 0.15 -0.04 2.12 2.41 2zhgA1 VAL 110 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.86 2zhgA1 VAL 110 HG23 -0.01 0.07 0.01 -0.04 0.95 0.97 2zhgA1 ALA 111 H 0.04 0.67 -0.06 -0.55 8.40 8.50 2zhgA1 ALA 111 HA 0.02 -0.03 0.42 -0.75 4.34 4.00 2zhgA1 ALA 111 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 2zhgA1 LEU 112 H 0.02 0.51 -0.17 -0.55 8.37 8.18 2zhgA1 LEU 112 HA 0.01 -0.04 0.35 -0.75 4.35 3.92 2zhgA1 LEU 112 HB2 0.01 0.17 0.22 -0.04 1.64 1.99 2zhgA1 LEU 112 HB3 0.01 0.03 0.07 -0.04 1.64 1.70 2zhgA1 LEU 112 HG 0.00 0.03 0.04 -0.04 1.64 1.67 2zhgA1 LEU 112 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2zhgA1 LEU 112 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2zhgA1 ARG 113 H 0.01 0.58 -0.06 -0.55 8.46 8.44 2zhgA1 ARG 113 HA 0.00 -0.04 0.35 -0.75 4.34 3.89 2zhgA1 ARG 113 HB2 0.00 0.11 0.17 -0.04 1.90 2.15 2zhgA1 ARG 113 HB3 0.01 0.11 0.09 -0.04 1.80 1.97 2zhgA1 ARG 113 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2zhgA1 ARG 113 HG3 0.00 -0.03 0.06 -0.04 1.67 1.67 2zhgA1 ARG 113 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 2zhgA1 ARG 113 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2zhgA1 ASP 114 H 0.01 0.53 -0.39 -0.55 8.40 8.01 2zhgA1 ASP 114 HA 0.01 0.01 0.56 -0.75 4.63 4.46 2zhgA1 ASP 114 HB2 0.01 0.17 0.25 -0.04 2.71 3.11 2zhgA1 ASP 114 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 2zhgA1 GLU 115 H 0.01 0.69 0.17 -0.55 8.60 8.92 2zhgA1 GLU 115 HA 0.00 -0.04 0.43 -0.75 4.29 3.93 2zhgA1 GLU 115 HB2 0.00 0.14 0.20 -0.04 2.09 2.39 2zhgA1 GLU 115 HB3 0.00 -0.21 0.06 -0.04 1.99 1.80 2zhgA1 GLU 115 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 2zhgA1 GLU 115 HG3 0.01 0.27 -0.01 -0.04 2.34 2.57 2zhgA1 LEU 116 H 0.00 1.07 -0.04 -0.55 8.37 8.85 2zhgA1 LEU 116 HA 0.00 -0.09 0.29 -0.75 4.35 3.80 2zhgA1 LEU 116 HB2 0.00 0.13 -0.03 -0.04 1.64 1.70 2zhgA1 LEU 116 HB3 0.00 0.10 0.01 -0.04 1.64 1.71 2zhgA1 LEU 116 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 2zhgA1 LEU 116 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2zhgA1 LEU 116 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.77 2zhgA1 ASP 117 H 0.00 0.54 -0.18 -0.55 8.40 8.22 2zhgA1 ASP 117 HA 0.00 -0.03 0.41 -0.75 4.63 4.27 2zhgA1 ASP 117 HB2 0.00 0.14 0.24 -0.04 2.71 3.06 2zhgA1 ASP 117 HB3 0.00 -0.08 0.05 -0.04 2.70 2.63 2zhgA1 GLY 118 H 0.00 0.52 -0.18 -0.55 8.43 8.23 2zhgA1 GLY 118 HA2 0.00 0.03 0.53 -0.51 4.01 4.06 2zhgA1 GLY 118 HA3 0.00 0.02 0.38 -0.51 4.01 3.91 2zhgA1 CYS 119 H 0.00 0.51 0.03 -0.55 8.50 8.49 2zhgA1 CYS 119 HA 0.00 -0.04 0.45 -0.75 4.58 4.24 2zhgA1 CYS 119 HB2 0.00 0.18 0.11 -0.04 2.97 3.22 2zhgA1 CYS 119 HB3 0.00 -0.13 0.16 -0.04 2.97 2.96 2zhgA1 ILE 120 H 0.00 0.38 -0.59 -0.55 8.25 7.49 2zhgA1 ILE 120 HA 0.00 0.06 0.47 -0.75 4.18 3.95 2zhgA1 ILE 120 HB 0.00 0.13 0.10 -0.04 1.89 2.08 2zhgA1 ILE 120 HG12 0.00 -0.07 -0.02 -0.04 1.49 1.36 2zhgA1 ILE 120 HG13 0.00 0.37 0.02 -0.04 1.21 1.56 2zhgA1 ILE 120 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2zhgA1 ILE 120 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 2zhgA1 GLY 121 H 0.00 0.34 -0.09 -0.55 8.43 8.14 2zhgA1 GLY 121 HA2 0.00 0.14 0.65 -0.51 4.01 4.29 2zhgA1 GLY 121 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 2zhgA1 CYS 122 H 0.00 0.16 -0.73 -0.55 8.50 7.38 2zhgA1 CYS 122 HA 0.00 0.18 0.78 -0.75 4.58 4.79 2zhgA1 CYS 122 HB2 0.00 0.10 0.04 -0.04 2.97 3.08 2zhgA1 CYS 122 HB3 0.00 -0.10 0.30 -0.04 2.97 3.13 2zhgA1 GLY 123 H 0.00 0.08 0.21 -0.55 8.43 8.17 2zhgA1 GLY 123 HA2 0.00 0.04 0.31 -0.51 4.01 3.84 2zhgA1 GLY 123 HA3 0.00 0.24 0.70 -0.51 4.01 4.45 2zhgA1 CYS 124 H 0.00 -0.03 -0.03 -0.55 8.50 7.90 2zhgA1 CYS 124 HA 0.00 0.18 0.39 -0.75 4.58 4.40 2zhgA1 CYS 124 HB2 0.00 0.04 -0.01 -0.04 2.97 2.97 2zhgA1 CYS 124 HB3 0.00 0.06 0.03 -0.04 2.97 3.02 2zhgA1 LEU 125 H 0.00 -0.02 -0.05 -0.55 8.37 7.75 2zhgA1 LEU 125 HA 0.00 -0.02 0.21 -0.75 4.35 3.79 2zhgA1 LEU 125 HB2 -0.00 0.23 -0.11 -0.04 1.64 1.72 2zhgA1 LEU 125 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.68 2zhgA1 LEU 125 HG 0.00 -0.06 -0.42 -0.04 1.64 1.12 2zhgA1 LEU 125 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.83 2zhgA1 LEU 125 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2zhgA1 SER 126 H 0.00 -0.03 -0.26 -0.55 8.46 7.63 2zhgA1 SER 126 HA -0.00 0.11 0.36 -0.75 4.49 4.21 2zhgA1 ARG 127 H -0.00 0.17 0.18 -0.55 8.46 8.26 2zhgA1 ARG 127 HA -0.00 0.13 0.40 -0.75 4.34 4.12 2zhgA1 ARG 127 HB2 -0.00 0.03 0.21 -0.04 1.90 2.10 2zhgA1 ARG 127 HB3 -0.00 -0.06 0.15 -0.04 1.80 1.85 2zhgA1 ARG 127 HG2 -0.00 0.00 -0.00 -0.04 1.67 1.63 2zhgA1 ARG 127 HG3 -0.00 0.05 0.06 -0.04 1.67 1.73 2zhgA1 ARG 127 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 2zhgA1 ARG 127 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2zhgA1 SER 128 H -0.00 0.09 -0.02 -0.55 8.46 7.98 2zhgA1 SER 128 HA -0.00 0.16 0.37 -0.75 4.49 4.27 2zhgA1 ASP 129 H 0.00 0.28 -0.95 -0.55 8.40 7.18 2zhgA1 ASP 129 HA -0.00 0.18 0.58 -0.75 4.63 4.63 2zhgA1 ASP 129 HB2 0.00 -0.13 -0.23 -0.04 2.71 2.30 2zhgA1 ASP 129 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 2zhgA1 CYS 130 H 0.00 0.40 0.13 -0.55 8.50 8.48 2zhgA1 CYS 130 HA 0.00 0.22 0.92 -0.75 4.58 4.96 2zhgA1 CYS 130 HB2 0.00 -0.19 0.02 -0.04 2.97 2.76 2zhgA1 CYS 130 HB3 0.00 0.34 0.08 -0.04 2.97 3.35 2zhgA1 PRO 131 HA 0.00 0.21 0.45 -0.51 4.44 4.59 2zhgA1 PRO 131 HB2 0.00 -0.12 0.16 -0.04 2.28 2.29 2zhgA1 PRO 131 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 2zhgA1 PRO 131 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 2zhgA1 PRO 131 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 2zhgA1 PRO 131 HD2 0.00 0.04 0.24 -0.04 3.68 3.93 2zhgA1 PRO 131 HD3 0.00 0.25 0.15 -0.04 3.65 4.01 2zhgA1 LEU 132 H 0.00 0.11 -0.06 -0.55 8.37 7.87 2zhgA1 LEU 132 HA 0.00 0.05 0.20 -0.75 4.35 3.85 2zhgA1 LEU 132 HB2 0.00 -0.09 0.03 -0.04 1.64 1.54 2zhgA1 LEU 132 HB3 0.00 0.06 -0.11 -0.04 1.64 1.54 2zhgA1 LEU 132 HG 0.00 0.04 0.00 -0.04 1.64 1.65 2zhgA1 LEU 132 HD13 0.00 0.00 -0.08 -0.04 0.93 0.82 2zhgA1 LEU 132 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 2zhgA1 ARG 133 H 0.00 -0.01 -0.84 -0.55 8.46 7.05 2zhgA1 ARG 133 HA 0.00 0.14 0.72 -0.75 4.34 4.45 2zhgA1 ARG 133 HB2 0.00 0.09 0.07 -0.04 1.90 2.02 2zhgA1 ARG 133 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 2zhgA1 ARG 133 HG2 0.00 0.03 -0.11 -0.04 1.67 1.54 2zhgA1 ARG 133 HG3 0.00 -0.15 -0.18 -0.04 1.67 1.30 2zhgA1 ARG 133 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2zhgA1 ARG 133 HD3 0.00 0.08 -0.39 -0.04 3.22 2.86 2zhgA1 ASN 134 H 0.00 0.35 0.11 -0.55 8.53 8.44 2zhgA1 ASN 134 HA 0.00 0.09 0.66 -0.75 4.76 4.75 2zhgA1 ASN 134 HB2 0.00 -0.07 0.18 -0.04 2.88 2.94 2zhgA1 ASN 134 HB3 0.00 -0.05 0.06 -0.04 2.79 2.76 2zhgA1 ASN 134 HD21 0.00 -0.24 -0.07 -0.04 7.03 6.68 2zhgA1 ASN 134 HD22 -0.00 -0.07 -0.05 -0.04 7.74 7.57 2zhgA1 PRO 135 HA 0.00 0.07 0.02 -0.51 4.44 4.02 2zhgA1 PRO 135 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 2zhgA1 PRO 135 HB3 0.00 0.06 -0.03 -0.04 2.02 2.01 2zhgA1 PRO 135 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 2zhgA1 PRO 135 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2zhgA1 PRO 135 HD2 0.00 0.00 0.08 -0.04 3.68 3.73 2zhgA1 PRO 135 HD3 0.00 0.58 0.15 -0.04 3.65 4.34