============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 37.034 -0.785 30.462 -99.200 -91.000 TYR 7 0.840 35.427 -4.421 29.674 -99.200 -91.000 TYR 20 0.840 33.025 -13.389 17.707 -99.200 -91.000 HIS 27 0.900 26.125 -21.296 20.823 -99.200 -91.000 PHE 37 1.000 23.210 -7.397 36.839 -99.200 -91.000 HIS 44 0.900 23.941 -1.367 22.160 -99.200 -91.000 HIS 66 0.900 12.382 -18.191 21.790 -99.200 -91.000 TYR 93 0.840 0.890 -1.629 41.477 -99.200 -91.000 TRP 107 1.040 3.045 3.609 43.595 -99.200 -91.000 TRP6 107 1.020 1.456 3.387 41.866 -99.200 -91.000 PHE 109 1.000 4.795 3.780 38.134 -99.200 -91.000 PHE 145 1.000 -9.994 5.679 23.284 -99.200 -91.000 PHE 161 1.000 11.794 -1.271 16.588 -99.200 -91.000 HIS 170 0.900 21.574 2.346 21.183 -99.200 -91.000 PHE 178 1.000 15.682 -15.186 27.495 -99.200 -91.000 PHE 190 1.000 16.454 -4.435 17.843 -99.200 -91.000 HIS 197 0.900 9.208 -0.748 11.995 -99.200 -91.000 PHE 206 1.000 17.382 0.123 8.220 -99.200 -91.000 TYR 211 0.840 29.374 -3.497 17.122 -99.200 -91.000 HIS 224 0.900 21.282 -9.514 6.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhoA1 PRO 1 HA -0.17 -0.11 0.19 -0.51 4.44 3.84 1zhoA1 PRO 1 HB2 -0.45 0.02 -0.15 -0.04 2.28 1.65 1zhoA1 PRO 1 HB3 -0.18 -0.02 -0.02 -0.04 2.02 1.76 1zhoA1 PRO 1 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.94 1zhoA1 PRO 1 HG3 -0.08 -0.02 0.01 -0.04 2.03 1.90 1zhoA1 PRO 1 HD2 0.01 0.01 0.02 -0.04 3.68 3.67 1zhoA1 PRO 1 HD3 -0.03 -0.01 0.01 -0.04 3.65 3.58 1zhoA1 LYS 2 H -0.19 0.08 0.05 -0.55 8.42 7.82 1zhoA1 LYS 2 HA -0.15 0.02 0.42 -0.75 4.32 3.86 1zhoA1 LYS 2 HB2 -0.09 -0.02 0.14 -0.04 1.87 1.85 1zhoA1 LYS 2 HB3 -0.11 -0.01 0.16 -0.04 1.79 1.79 1zhoA1 LYS 2 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.33 1zhoA1 LYS 2 HG3 -0.05 0.08 -0.16 -0.04 1.46 1.29 1zhoA1 LYS 2 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.60 1zhoA1 LYS 2 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.59 1zhoA1 LYS 2 HE2 -0.03 0.13 0.05 -0.04 2.99 3.10 1zhoA1 LYS 2 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1zhoA1 HIS 3 H -0.09 0.13 0.27 -0.55 8.41 8.18 1zhoA1 HIS 3 HA -0.14 0.18 0.89 -0.75 4.63 4.80 1zhoA1 HIS 3 HB2 0.03 -0.02 0.07 -0.04 3.26 3.30 1zhoA1 HIS 3 HB3 -0.11 -0.09 0.07 -0.04 3.20 3.03 1zhoA1 HIS 3 HD2 0.03 -0.06 0.02 -0.04 6.97 6.92 1zhoA1 HIS 3 HE1 -0.31 -0.02 -0.09 -0.04 7.75 7.29 1zhoA1 GLY 4 H 0.09 0.12 0.16 -0.55 8.43 8.25 1zhoA1 GLY 4 HA2 0.05 0.20 0.62 -0.51 4.01 4.38 1zhoA1 GLY 4 HA3 0.07 0.02 0.37 -0.51 4.01 3.96 1zhoA1 LYS 5 H 0.05 0.20 0.18 -0.55 8.42 8.30 1zhoA1 LYS 5 HA 0.06 0.13 0.45 -0.75 4.32 4.20 1zhoA1 LYS 5 HB2 0.03 0.07 0.02 -0.04 1.87 1.94 1zhoA1 LYS 5 HB3 0.03 0.06 0.12 -0.04 1.79 1.96 1zhoA1 LYS 5 HG2 0.03 -0.07 0.18 -0.04 1.46 1.56 1zhoA1 LYS 5 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 1zhoA1 LYS 5 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 1zhoA1 LYS 5 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1zhoA1 LYS 5 HE2 0.02 -0.02 0.05 -0.04 2.99 3.00 1zhoA1 LYS 5 HE3 0.02 0.02 0.03 -0.04 2.99 3.01 1zhoA1 ARG 6 H 0.06 0.07 -0.10 -0.55 8.46 7.93 1zhoA1 ARG 6 HA 0.03 0.12 0.37 -0.75 4.34 4.11 1zhoA1 ARG 6 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 1zhoA1 ARG 6 HB3 0.07 -0.08 0.05 -0.04 1.80 1.79 1zhoA1 ARG 6 HG2 0.03 0.04 -0.25 -0.04 1.67 1.44 1zhoA1 ARG 6 HG3 0.02 0.06 -0.00 -0.04 1.67 1.71 1zhoA1 ARG 6 HD2 0.03 0.09 -0.34 -0.04 3.22 2.95 1zhoA1 ARG 6 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 1zhoA1 TYR 7 H 0.17 0.02 -0.34 -0.55 8.29 7.59 1zhoA1 TYR 7 HA -0.05 0.14 0.54 -0.75 4.56 4.44 1zhoA1 TYR 7 HB2 -0.04 0.01 0.06 -0.04 3.06 3.05 1zhoA1 TYR 7 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.01 1zhoA1 TYR 7 HD2 -0.14 0.04 -0.23 -0.04 7.15 6.77 1zhoA1 TYR 7 HE2 -0.31 0.08 -0.13 -0.04 6.85 6.44 1zhoA1 ARG 8 H 0.17 0.54 -0.02 -0.55 8.46 8.60 1zhoA1 ARG 8 HA 0.10 0.04 0.40 -0.75 4.34 4.13 1zhoA1 ARG 8 HB2 0.08 -0.02 0.13 -0.04 1.90 2.05 1zhoA1 ARG 8 HB3 0.06 -0.02 0.03 -0.04 1.80 1.83 1zhoA1 ARG 8 HG2 0.17 -0.01 0.01 -0.04 1.67 1.81 1zhoA1 ARG 8 HG3 0.19 0.11 -0.15 -0.04 1.67 1.77 1zhoA1 ARG 8 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 1zhoA1 ARG 8 HD3 0.08 0.02 -0.05 -0.04 3.22 3.23 1zhoA1 ALA 9 H 0.00 0.41 -0.50 -0.55 8.40 7.77 1zhoA1 ALA 9 HA -0.02 0.01 0.51 -0.75 4.34 4.09 1zhoA1 ALA 9 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 1zhoA1 LEU 10 H -0.13 0.28 0.01 -0.55 8.37 7.98 1zhoA1 LEU 10 HA -0.11 0.07 0.42 -0.75 4.35 3.97 1zhoA1 LEU 10 HB2 -0.43 0.06 0.20 -0.04 1.64 1.43 1zhoA1 LEU 10 HB3 -0.22 -0.03 0.14 -0.04 1.64 1.49 1zhoA1 LEU 10 HG -0.10 0.22 0.23 -0.04 1.64 1.95 1zhoA1 LEU 10 HD13 -0.08 -0.04 0.13 -0.04 0.93 0.90 1zhoA1 LEU 10 HD23 -0.07 -0.03 0.11 -0.04 0.89 0.86 1zhoA1 LEU 11 H -0.26 0.38 -0.43 -0.55 8.37 7.51 1zhoA1 LEU 11 HA -0.19 0.00 0.41 -0.75 4.35 3.81 1zhoA1 LEU 11 HB2 -0.08 0.23 0.13 -0.04 1.64 1.87 1zhoA1 LEU 11 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.51 1zhoA1 LEU 11 HG -0.46 0.18 0.05 -0.04 1.64 1.37 1zhoA1 LEU 11 HD13 0.10 -0.02 0.03 -0.04 0.93 0.99 1zhoA1 LEU 11 HD23 -0.19 -0.02 0.03 -0.04 0.89 0.66 1zhoA1 GLU 12 H -0.07 0.38 -0.18 -0.55 8.60 8.19 1zhoA1 GLU 12 HA -0.02 0.01 0.44 -0.75 4.29 3.97 1zhoA1 GLU 12 HB2 -0.02 0.12 0.07 -0.04 2.09 2.22 1zhoA1 GLU 12 HB3 -0.01 -0.09 0.12 -0.04 1.99 1.97 1zhoA1 GLU 12 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.28 1zhoA1 GLU 12 HG3 -0.02 0.18 0.18 -0.04 2.34 2.63 1zhoA1 LYS 13 H -0.06 0.39 -0.56 -0.55 8.42 7.63 1zhoA1 LYS 13 HA -0.01 0.05 0.64 -0.75 4.32 4.24 1zhoA1 LYS 13 HB2 -0.07 0.25 0.13 -0.04 1.87 2.15 1zhoA1 LYS 13 HB3 -0.03 -0.10 0.04 -0.04 1.79 1.66 1zhoA1 LYS 13 HG2 -0.02 -0.08 -0.02 -0.04 1.46 1.29 1zhoA1 LYS 13 HG3 -0.04 0.07 -0.02 -0.04 1.46 1.42 1zhoA1 LYS 13 HD2 -0.06 0.07 0.07 -0.04 1.69 1.73 1zhoA1 LYS 13 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 1zhoA1 LYS 13 HE2 -0.02 -0.10 -0.00 -0.04 2.99 2.83 1zhoA1 LYS 13 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.80 1zhoA1 VAL 14 H -0.04 0.39 -0.06 -0.55 8.24 7.99 1zhoA1 VAL 14 HA 0.08 0.12 0.94 -0.75 4.13 4.51 1zhoA1 VAL 14 HB -0.07 -0.04 -0.01 -0.04 2.12 1.96 1zhoA1 VAL 14 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.58 1zhoA1 VAL 14 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.85 1zhoA1 ASP 15 H 0.37 0.15 0.11 -0.55 8.40 8.48 1zhoA1 ASP 15 HA 0.07 0.27 0.93 -0.75 4.63 5.15 1zhoA1 ASP 15 HB2 0.05 0.09 0.02 -0.04 2.71 2.83 1zhoA1 ASP 15 HB3 0.07 -0.01 0.20 -0.04 2.70 2.91 1zhoA1 PRO 16 HA 0.11 0.12 0.46 -0.51 4.44 4.61 1zhoA1 PRO 16 HB2 0.05 -0.01 0.04 -0.04 2.28 2.31 1zhoA1 PRO 16 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 1zhoA1 PRO 16 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1zhoA1 PRO 16 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 1zhoA1 PRO 16 HD2 0.04 0.05 0.23 -0.04 3.68 3.97 1zhoA1 PRO 16 HD3 0.04 0.51 0.03 -0.04 3.65 4.20 1zhoA1 ASN 17 H 0.04 0.05 -0.38 -0.55 8.53 7.69 1zhoA1 ASN 17 HA 0.03 0.19 0.75 -0.75 4.76 4.98 1zhoA1 ASN 17 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.82 1zhoA1 ASN 17 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 1zhoA1 ASN 17 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 1zhoA1 ASN 17 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 1zhoA1 LYS 18 H 0.04 0.42 -0.15 -0.55 8.42 8.18 1zhoA1 LYS 18 HA -0.08 0.12 0.86 -0.75 4.32 4.46 1zhoA1 LYS 18 HB2 -0.16 -0.07 0.02 -0.04 1.87 1.62 1zhoA1 LYS 18 HB3 -0.27 0.10 0.14 -0.04 1.79 1.72 1zhoA1 LYS 18 HG2 -0.51 0.06 -0.53 -0.04 1.46 0.44 1zhoA1 LYS 18 HG3 -0.25 -0.02 -0.03 -0.04 1.46 1.12 1zhoA1 LYS 18 HD2 -0.33 -0.02 -0.02 -0.04 1.69 1.28 1zhoA1 LYS 18 HD3 -1.09 -0.01 -0.04 -0.04 1.68 0.50 1zhoA1 LYS 18 HE2 -0.62 -0.03 -0.09 -0.04 2.99 2.22 1zhoA1 LYS 18 HE3 -0.28 0.00 -0.02 -0.04 2.99 2.65 1zhoA1 ILE 19 H -0.07 0.13 0.12 -0.55 8.25 7.88 1zhoA1 ILE 19 HA 0.03 0.21 0.64 -0.75 4.18 4.30 1zhoA1 ILE 19 HB -0.03 -0.08 0.13 -0.04 1.89 1.86 1zhoA1 ILE 19 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.38 1zhoA1 ILE 19 HG13 -0.03 0.06 -0.12 -0.04 1.21 1.08 1zhoA1 ILE 19 HG23 -0.03 0.01 -0.31 -0.04 0.93 0.57 1zhoA1 ILE 19 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 1zhoA1 TYR 20 H 0.30 0.71 0.26 -0.55 8.29 9.00 1zhoA1 TYR 20 HA -0.01 0.06 0.64 -0.75 4.56 4.49 1zhoA1 TYR 20 HB2 -0.01 0.11 -0.02 -0.04 3.06 3.10 1zhoA1 TYR 20 HB3 0.00 -0.16 0.05 -0.04 2.98 2.84 1zhoA1 TYR 20 HD2 -0.00 0.06 -0.01 -0.04 7.15 7.16 1zhoA1 TYR 20 HE2 -0.00 0.12 0.05 -0.04 6.85 6.98 1zhoA1 THR 21 H 0.11 0.06 0.19 -0.55 8.28 8.10 1zhoA1 THR 21 HA 0.04 0.19 0.72 -0.75 4.39 4.58 1zhoA1 THR 21 HB 0.04 0.02 0.18 -0.04 4.32 4.52 1zhoA1 THR 21 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 1zhoA1 ILE 22 H 0.03 0.23 0.16 -0.55 8.25 8.13 1zhoA1 ILE 22 HA 0.03 0.13 0.31 -0.75 4.18 3.90 1zhoA1 ILE 22 HB 0.03 0.06 0.08 -0.04 1.89 2.02 1zhoA1 ILE 22 HG12 -0.01 0.04 -0.06 -0.04 1.49 1.43 1zhoA1 ILE 22 HG13 -0.00 0.07 0.09 -0.04 1.21 1.32 1zhoA1 ILE 22 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 1zhoA1 ILE 22 HD13 -0.02 0.02 -0.03 -0.04 0.88 0.81 1zhoA1 ASP 23 H 0.06 0.05 -0.26 -0.55 8.40 7.70 1zhoA1 ASP 23 HA 0.10 0.17 0.53 -0.75 4.63 4.68 1zhoA1 ASP 23 HB2 0.07 0.01 0.06 -0.04 2.71 2.82 1zhoA1 ASP 23 HB3 0.11 0.03 -0.11 -0.04 2.70 2.69 1zhoA1 GLU 24 H 0.11 -0.00 -0.13 -0.55 8.60 8.02 1zhoA1 GLU 24 HA 0.12 0.10 0.40 -0.75 4.29 4.16 1zhoA1 GLU 24 HB2 0.20 -0.14 0.21 -0.04 2.09 2.32 1zhoA1 GLU 24 HB3 0.32 0.11 0.01 -0.04 1.99 2.38 1zhoA1 GLU 24 HG2 0.04 0.07 0.05 -0.04 2.34 2.47 1zhoA1 GLU 24 HG3 0.05 -0.06 0.08 -0.04 2.34 2.36 1zhoA1 ALA 25 H 0.11 0.52 -0.25 -0.55 8.40 8.23 1zhoA1 ALA 25 HA -0.11 0.04 0.30 -0.75 4.34 3.82 1zhoA1 ALA 25 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.35 1zhoA1 ALA 26 H 0.05 0.33 -0.32 -0.55 8.40 7.92 1zhoA1 ALA 26 HA -0.04 0.02 0.31 -0.75 4.34 3.88 1zhoA1 ALA 26 HB3 -0.03 0.11 0.12 -0.04 1.41 1.56 1zhoA1 HIS 27 H 0.16 0.39 -0.62 -0.55 8.41 7.80 1zhoA1 HIS 27 HA -0.00 0.09 0.77 -0.75 4.63 4.74 1zhoA1 HIS 27 HB2 0.02 0.16 0.14 -0.04 3.26 3.54 1zhoA1 HIS 27 HB3 0.01 -0.05 0.05 -0.04 3.20 3.17 1zhoA1 HIS 27 HD2 0.01 0.00 0.03 -0.04 6.97 6.96 1zhoA1 HIS 27 HE1 0.02 -0.08 -0.09 -0.04 7.75 7.55 1zhoA1 LEU 28 H 0.03 0.37 -0.03 -0.55 8.37 8.20 1zhoA1 LEU 28 HA 0.00 0.04 0.44 -0.75 4.35 4.08 1zhoA1 LEU 28 HB2 -0.11 0.12 0.12 -0.04 1.64 1.73 1zhoA1 LEU 28 HB3 -0.10 -0.01 -0.13 -0.04 1.64 1.36 1zhoA1 LEU 28 HG -0.02 0.03 -0.01 -0.04 1.64 1.61 1zhoA1 LEU 28 HD13 -0.50 -0.03 -0.07 -0.04 0.93 0.29 1zhoA1 LEU 28 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1zhoA1 VAL 29 H -0.04 0.42 -0.22 -0.55 8.24 7.85 1zhoA1 VAL 29 HA -0.06 -0.02 0.16 -0.75 4.13 3.45 1zhoA1 VAL 29 HB -0.05 0.11 -0.05 -0.04 2.12 2.09 1zhoA1 VAL 29 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 1zhoA1 VAL 29 HG23 -0.05 0.03 -0.05 -0.04 0.95 0.84 1zhoA1 LYS 30 H -0.04 0.21 -0.35 -0.55 8.42 7.70 1zhoA1 LYS 30 HA -0.04 0.10 0.49 -0.75 4.32 4.12 1zhoA1 LYS 30 HB2 -0.02 0.08 0.13 -0.04 1.87 2.01 1zhoA1 LYS 30 HB3 -0.01 0.04 0.12 -0.04 1.79 1.90 1zhoA1 LYS 30 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1zhoA1 LYS 30 HG3 -0.02 -0.01 -0.18 -0.04 1.46 1.21 1zhoA1 LYS 30 HD2 -0.02 0.04 0.05 -0.04 1.69 1.72 1zhoA1 LYS 30 HD3 -0.01 0.04 0.05 -0.04 1.68 1.72 1zhoA1 LYS 30 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 1zhoA1 LYS 30 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1zhoA1 GLU 31 H -0.02 0.30 -0.02 -0.55 8.60 8.31 1zhoA1 GLU 31 HA -0.03 0.02 0.35 -0.75 4.29 3.88 1zhoA1 GLU 31 HB2 -0.02 0.13 0.17 -0.04 2.09 2.33 1zhoA1 GLU 31 HB3 -0.03 -0.03 0.11 -0.04 1.99 2.01 1zhoA1 GLU 31 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.31 1zhoA1 GLU 31 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1zhoA1 LEU 32 H -0.06 0.24 -0.82 -0.55 8.37 7.19 1zhoA1 LEU 32 HA -0.07 0.16 0.97 -0.75 4.35 4.66 1zhoA1 LEU 32 HB2 -0.07 0.05 -0.17 -0.04 1.64 1.41 1zhoA1 LEU 32 HB3 -0.09 -0.06 -0.03 -0.04 1.64 1.42 1zhoA1 LEU 32 HG -0.07 0.06 -0.49 -0.04 1.64 1.10 1zhoA1 LEU 32 HD13 -0.11 -0.02 -0.30 -0.04 0.93 0.46 1zhoA1 LEU 32 HD23 -0.10 0.03 -0.07 -0.04 0.89 0.71 1zhoA1 ALA 33 H -0.07 0.37 0.01 -0.55 8.40 8.16 1zhoA1 ALA 33 HA -0.10 0.03 0.56 -0.75 4.34 4.08 1zhoA1 ALA 33 HB3 -0.12 -0.00 0.25 -0.04 1.41 1.50 1zhoA1 THR 34 H -0.06 0.48 -0.18 -0.55 8.28 7.98 1zhoA1 THR 34 HA -0.04 0.22 0.62 -0.75 4.39 4.43 1zhoA1 THR 34 HB -0.01 -0.07 0.10 -0.04 4.32 4.29 1zhoA1 THR 34 HG23 -0.04 0.01 -0.25 -0.04 1.22 0.90 1zhoA1 ALA 35 H -0.10 0.05 -0.25 -0.55 8.40 7.56 1zhoA1 ALA 35 HA 0.05 0.02 0.45 -0.75 4.34 4.11 1zhoA1 ALA 35 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1zhoA1 LYS 36 H 0.16 0.08 0.11 -0.55 8.42 8.21 1zhoA1 LYS 36 HA 0.07 0.19 0.47 -0.75 4.32 4.30 1zhoA1 LYS 36 HB2 0.11 -0.04 0.19 -0.04 1.87 2.09 1zhoA1 LYS 36 HB3 0.08 0.00 0.22 -0.04 1.79 2.06 1zhoA1 LYS 36 HG2 0.04 0.05 0.03 -0.04 1.46 1.54 1zhoA1 LYS 36 HG3 0.06 -0.01 0.07 -0.04 1.46 1.54 1zhoA1 LYS 36 HD2 0.04 -0.02 0.06 -0.04 1.69 1.73 1zhoA1 LYS 36 HD3 0.04 -0.00 0.06 -0.04 1.68 1.73 1zhoA1 LYS 36 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1zhoA1 LYS 36 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 1zhoA1 PHE 37 H -0.01 0.82 -0.29 -0.55 8.34 8.32 1zhoA1 PHE 37 HA 0.00 0.04 0.31 -0.75 4.62 4.22 1zhoA1 PHE 37 HB2 -0.00 -0.04 0.10 -0.04 3.15 3.17 1zhoA1 PHE 37 HB3 -0.00 0.19 -0.02 -0.04 3.06 3.18 1zhoA1 PHE 37 HD2 -0.01 -0.04 -0.35 -0.04 7.28 6.84 1zhoA1 PHE 37 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 1zhoA1 PHE 37 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1zhoA1 ASP 38 H 0.12 0.15 0.08 -0.55 8.40 8.20 1zhoA1 ASP 38 HA -0.13 0.12 0.63 -0.75 4.63 4.50 1zhoA1 ASP 38 HB2 0.02 -0.01 0.15 -0.04 2.71 2.83 1zhoA1 ASP 38 HB3 0.04 0.02 0.24 -0.04 2.70 2.96 1zhoA1 GLU 39 H -0.38 0.32 0.27 -0.55 8.60 8.27 1zhoA1 GLU 39 HA -0.53 0.04 0.38 -0.75 4.29 3.43 1zhoA1 GLU 39 HB2 -0.24 0.04 0.18 -0.04 2.09 2.03 1zhoA1 GLU 39 HB3 -0.21 -0.09 0.15 -0.04 1.99 1.80 1zhoA1 GLU 39 HG2 -0.72 -0.03 0.04 -0.04 2.34 1.59 1zhoA1 GLU 39 HG3 -0.63 0.21 0.07 -0.04 2.34 1.95 1zhoA1 THR 40 H -0.08 0.07 0.27 -0.55 8.28 7.99 1zhoA1 THR 40 HA -0.13 0.18 0.99 -0.75 4.39 4.68 1zhoA1 THR 40 HB -0.02 -0.08 0.13 -0.04 4.32 4.31 1zhoA1 THR 40 HG23 -0.09 0.11 0.05 -0.04 1.22 1.25 1zhoA1 VAL 41 H -0.18 0.54 0.11 -0.55 8.24 8.17 1zhoA1 VAL 41 HA -0.07 0.29 0.86 -0.75 4.13 4.45 1zhoA1 VAL 41 HB -0.16 -0.09 -0.21 -0.04 2.12 1.61 1zhoA1 VAL 41 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.82 1zhoA1 VAL 41 HG23 -0.14 -0.02 -0.38 -0.04 0.95 0.37 1zhoA1 GLU 42 H -0.01 0.63 0.32 -0.55 8.60 8.99 1zhoA1 GLU 42 HA -0.09 0.11 0.87 -0.75 4.29 4.42 1zhoA1 GLU 42 HB2 -0.14 -0.00 -0.17 -0.04 2.09 1.73 1zhoA1 GLU 42 HB3 -0.08 0.01 -0.21 -0.04 1.99 1.67 1zhoA1 GLU 42 HG2 0.01 -0.02 -0.55 -0.04 2.34 1.73 1zhoA1 GLU 42 HG3 0.12 -0.05 -0.35 -0.04 2.34 2.02 1zhoA1 VAL 43 H -0.11 0.64 0.32 -0.55 8.24 8.54 1zhoA1 VAL 43 HA 0.15 0.44 1.09 -0.75 4.13 5.06 1zhoA1 VAL 43 HB 0.38 -0.01 0.06 -0.04 2.12 2.50 1zhoA1 VAL 43 HG13 0.14 0.03 -0.08 -0.04 0.97 1.02 1zhoA1 VAL 43 HG23 0.10 -0.01 -0.17 -0.04 0.95 0.83 1zhoA1 HIS 44 H 0.31 0.34 0.21 -0.55 8.41 8.73 1zhoA1 HIS 44 HA 0.21 0.34 1.09 -0.75 4.63 5.51 1zhoA1 HIS 44 HB2 0.14 -0.08 0.02 -0.04 3.26 3.30 1zhoA1 HIS 44 HB3 0.21 0.01 -0.10 -0.04 3.20 3.27 1zhoA1 HIS 44 HD2 0.06 0.01 -0.46 -0.04 6.97 6.54 1zhoA1 HIS 44 HE1 -0.19 0.01 -0.16 -0.04 7.75 7.36 1zhoA1 ALA 45 H 0.06 0.77 0.33 -0.55 8.40 9.02 1zhoA1 ALA 45 HA 0.07 0.28 1.18 -0.75 4.34 5.11 1zhoA1 ALA 45 HB3 -0.15 -0.00 -0.00 -0.04 1.41 1.21 1zhoA1 LYS 46 H 0.03 0.35 0.20 -0.55 8.42 8.45 1zhoA1 LYS 46 HA -0.00 0.09 0.78 -0.75 4.32 4.43 1zhoA1 LYS 46 HB2 0.06 -0.03 0.04 -0.04 1.87 1.90 1zhoA1 LYS 46 HB3 0.04 -0.08 0.15 -0.04 1.79 1.86 1zhoA1 LYS 46 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.36 1zhoA1 LYS 46 HG3 0.00 0.01 -0.20 -0.04 1.46 1.23 1zhoA1 LYS 46 HD2 0.01 0.26 0.07 -0.04 1.69 1.99 1zhoA1 LYS 46 HD3 0.03 -0.10 -0.05 -0.04 1.68 1.52 1zhoA1 LYS 46 HE2 0.02 -0.11 -0.00 -0.04 2.99 2.86 1zhoA1 LYS 46 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 1zhoA1 LEU 47 H -0.07 0.74 0.45 -0.55 8.37 8.95 1zhoA1 LEU 47 HA -0.26 0.27 1.05 -0.75 4.35 4.65 1zhoA1 LEU 47 HB2 -0.07 -0.03 0.05 -0.04 1.64 1.55 1zhoA1 LEU 47 HB3 -0.19 0.02 -0.09 -0.04 1.64 1.35 1zhoA1 LEU 47 HG -0.19 0.05 -0.18 -0.04 1.64 1.28 1zhoA1 LEU 47 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1zhoA1 LEU 47 HD23 -0.77 0.01 -0.21 -0.04 0.89 -0.11 1zhoA1 GLY 48 H -0.07 0.87 0.48 -0.55 8.43 9.16 1zhoA1 GLY 48 HA2 0.04 -0.00 0.58 -0.51 4.01 4.12 1zhoA1 GLY 48 HA3 0.09 0.23 0.37 -0.51 4.01 4.19 1zhoA1 ILE 49 H 0.05 0.55 0.30 -0.55 8.25 8.60 1zhoA1 ILE 49 HA 0.08 0.07 0.69 -0.75 4.18 4.27 1zhoA1 ILE 49 HB 0.08 -0.05 0.06 -0.04 1.89 1.93 1zhoA1 ILE 49 HG12 0.05 0.02 -0.24 -0.04 1.49 1.28 1zhoA1 ILE 49 HG13 0.04 -0.05 -0.23 -0.04 1.21 0.94 1zhoA1 ILE 49 HG23 0.20 -0.01 -0.23 -0.04 0.93 0.85 1zhoA1 ILE 49 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.83 1zhoA1 ASP 50 H 0.05 0.23 0.04 -0.55 8.40 8.18 1zhoA1 ASP 50 HA 0.03 0.25 0.88 -0.75 4.63 5.04 1zhoA1 ASP 50 HB2 0.03 0.09 0.01 -0.04 2.71 2.79 1zhoA1 ASP 50 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 1zhoA1 PRO 51 HA 0.03 0.11 0.23 -0.51 4.44 4.31 1zhoA1 PRO 51 HB2 0.02 0.06 -0.05 -0.04 2.28 2.27 1zhoA1 PRO 51 HB3 0.03 0.02 -0.05 -0.04 2.02 1.97 1zhoA1 PRO 51 HG2 0.02 0.09 -0.32 -0.04 2.03 1.78 1zhoA1 PRO 51 HG3 0.03 0.01 -0.11 -0.04 2.03 1.92 1zhoA1 PRO 51 HD2 0.02 0.05 0.11 -0.04 3.68 3.82 1zhoA1 PRO 51 HD3 0.03 0.38 -0.06 -0.04 3.65 3.96 1zhoA1 ARG 52 H 0.02 0.07 -0.39 -0.55 8.46 7.60 1zhoA1 ARG 52 HA 0.02 0.08 0.31 -0.75 4.34 4.00 1zhoA1 ARG 52 HB2 0.02 -0.02 -0.05 -0.04 1.90 1.81 1zhoA1 ARG 52 HB3 0.02 -0.01 0.03 -0.04 1.80 1.79 1zhoA1 ARG 52 HG2 0.02 0.03 0.00 -0.04 1.67 1.68 1zhoA1 ARG 52 HG3 0.02 -0.01 0.02 -0.04 1.67 1.65 1zhoA1 ARG 52 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1zhoA1 ARG 52 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1zhoA1 ARG 53 H 0.02 0.38 -0.37 -0.55 8.46 7.94 1zhoA1 ARG 53 HA 0.02 0.01 0.55 -0.75 4.34 4.16 1zhoA1 ARG 53 HB2 0.02 -0.02 0.08 -0.04 1.90 1.94 1zhoA1 ARG 53 HB3 0.03 0.09 0.17 -0.04 1.80 2.04 1zhoA1 ARG 53 HG2 0.02 0.01 -0.09 -0.04 1.67 1.58 1zhoA1 ARG 53 HG3 0.02 -0.11 -0.04 -0.04 1.67 1.50 1zhoA1 ARG 53 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 1zhoA1 ARG 53 HD3 0.02 0.04 -0.01 -0.04 3.22 3.22 1zhoA1 SER 54 H 0.02 0.21 0.19 -0.55 8.46 8.33 1zhoA1 SER 54 HA 0.02 0.15 0.33 -0.75 4.49 4.24 1zhoA1 SER 54 HB2 0.01 0.05 0.16 -0.04 3.95 4.14 1zhoA1 SER 54 HB3 0.02 -0.07 0.11 -0.04 3.93 3.94 1zhoA1 ASP 55 H 0.02 0.02 -0.32 -0.55 8.40 7.57 1zhoA1 ASP 55 HA 0.02 0.19 0.53 -0.75 4.63 4.62 1zhoA1 ASP 55 HB2 0.01 0.01 0.16 -0.04 2.71 2.86 1zhoA1 ASP 55 HB3 0.01 -0.03 0.06 -0.04 2.70 2.71 1zhoA1 GLN 56 H 0.03 0.66 -0.40 -0.55 8.47 8.22 1zhoA1 GLN 56 HA 0.05 0.12 0.77 -0.75 4.36 4.54 1zhoA1 GLN 56 HB2 0.04 0.25 0.07 -0.04 2.15 2.47 1zhoA1 GLN 56 HB3 0.06 -0.07 0.15 -0.04 2.02 2.12 1zhoA1 GLN 56 HG2 0.03 -0.01 -0.26 -0.04 2.40 2.12 1zhoA1 GLN 56 HG3 0.03 -0.10 -0.21 -0.04 2.39 2.06 1zhoA1 GLN 56 HE21 0.04 0.02 0.02 -0.04 6.97 7.00 1zhoA1 GLN 56 HE22 0.05 0.06 0.04 -0.04 7.69 7.80 1zhoA1 ASN 57 H 0.05 0.21 -0.22 -0.55 8.53 8.02 1zhoA1 ASN 57 HA 0.06 0.03 0.53 -0.75 4.76 4.63 1zhoA1 ASN 57 HB2 0.04 0.06 0.18 -0.04 2.88 3.12 1zhoA1 ASN 57 HB3 0.04 -0.02 -0.09 -0.04 2.79 2.68 1zhoA1 ASN 57 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1zhoA1 ASN 57 HD22 0.02 -0.06 0.02 -0.04 7.74 7.68 1zhoA1 VAL 58 H 0.10 0.11 0.15 -0.55 8.24 8.05 1zhoA1 VAL 58 HA 0.19 0.23 0.61 -0.75 4.13 4.41 1zhoA1 VAL 58 HB 0.15 -0.16 0.12 -0.04 2.12 2.19 1zhoA1 VAL 58 HG13 0.31 0.04 -0.16 -0.04 0.97 1.12 1zhoA1 VAL 58 HG23 0.27 0.05 -0.04 -0.04 0.95 1.19 1zhoA1 ARG 59 H 0.12 0.34 0.18 -0.55 8.46 8.56 1zhoA1 ARG 59 HA -0.09 0.28 0.99 -0.75 4.34 4.76 1zhoA1 ARG 59 HB2 0.01 -0.05 -0.29 -0.04 1.90 1.53 1zhoA1 ARG 59 HB3 0.00 -0.01 0.03 -0.04 1.80 1.79 1zhoA1 ARG 59 HG2 -0.10 0.08 -0.14 -0.04 1.67 1.47 1zhoA1 ARG 59 HG3 -0.09 0.04 0.09 -0.04 1.67 1.67 1zhoA1 ARG 59 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1zhoA1 ARG 59 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1zhoA1 GLY 60 H -0.89 0.74 0.38 -0.55 8.43 8.12 1zhoA1 GLY 60 HA2 -0.29 0.06 0.42 -0.51 4.01 3.69 1zhoA1 GLY 60 HA3 -0.70 0.04 0.45 -0.51 4.01 3.29 1zhoA1 THR 61 H -0.17 0.28 0.24 -0.55 8.28 8.09 1zhoA1 THR 61 HA -0.17 0.24 0.86 -0.75 4.39 4.58 1zhoA1 THR 61 HB -0.02 0.17 0.13 -0.04 4.32 4.56 1zhoA1 THR 61 HG23 -0.11 -0.00 -0.25 -0.04 1.22 0.81 1zhoA1 VAL 62 H 0.15 0.58 0.31 -0.55 8.24 8.73 1zhoA1 VAL 62 HA 0.16 0.06 0.64 -0.75 4.13 4.23 1zhoA1 VAL 62 HB 0.37 0.06 -0.33 -0.04 2.12 2.17 1zhoA1 VAL 62 HG13 0.21 -0.00 -0.29 -0.04 0.97 0.85 1zhoA1 VAL 62 HG23 0.13 0.05 -0.03 -0.04 0.95 1.06 1zhoA1 SER 63 H 0.08 0.15 0.13 -0.55 8.46 8.27 1zhoA1 SER 63 HA 0.05 0.13 0.79 -0.75 4.49 4.71 1zhoA1 SER 63 HB2 0.04 -0.05 0.00 -0.04 3.95 3.90 1zhoA1 SER 63 HB3 0.03 -0.04 0.04 -0.04 3.93 3.93 1zhoA1 LEU 64 H 0.03 0.39 0.10 -0.55 8.37 8.35 1zhoA1 LEU 64 HA 0.02 0.15 0.78 -0.75 4.35 4.55 1zhoA1 LEU 64 HB2 0.05 0.16 0.16 -0.04 1.64 1.97 1zhoA1 LEU 64 HB3 0.06 -0.06 0.03 -0.04 1.64 1.62 1zhoA1 LEU 64 HG 0.04 -0.04 -0.11 -0.04 1.64 1.49 1zhoA1 LEU 64 HD13 -0.01 0.05 -0.05 -0.04 0.93 0.88 1zhoA1 LEU 64 HD23 0.05 -0.02 0.03 -0.04 0.89 0.92 1zhoA1 PRO 65 HA -0.16 0.06 0.40 -0.51 4.44 4.24 1zhoA1 PRO 65 HB2 -0.82 -0.00 -0.01 -0.04 2.28 1.40 1zhoA1 PRO 65 HB3 -0.36 -0.01 0.07 -0.04 2.02 1.68 1zhoA1 PRO 65 HG2 -0.08 0.07 -0.02 -0.04 2.03 1.96 1zhoA1 PRO 65 HG3 -0.08 0.05 0.08 -0.04 2.03 2.03 1zhoA1 PRO 65 HD2 -0.03 0.09 0.17 -0.04 3.68 3.86 1zhoA1 PRO 65 HD3 -0.01 0.25 0.32 -0.04 3.65 4.17 1zhoA1 HIS 66 H -0.06 0.15 -0.25 -0.55 8.41 7.71 1zhoA1 HIS 66 HA -0.01 0.20 0.92 -0.75 4.63 4.99 1zhoA1 HIS 66 HB2 0.12 0.09 0.06 -0.04 3.26 3.49 1zhoA1 HIS 66 HB3 -0.16 -0.05 0.16 -0.04 3.20 3.11 1zhoA1 HIS 66 HD2 0.07 0.32 0.12 -0.04 6.97 7.43 1zhoA1 HIS 66 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.64 1zhoA1 GLY 67 H 0.06 0.38 -0.22 -0.55 8.43 8.10 1zhoA1 GLY 67 HA2 0.08 0.22 0.43 -0.51 4.01 4.23 1zhoA1 GLY 67 HA3 0.12 -0.05 0.35 -0.51 4.01 3.92 1zhoA1 LEU 68 H 0.13 0.13 0.17 -0.55 8.37 8.25 1zhoA1 LEU 68 HA 0.05 0.21 0.73 -0.75 4.35 4.58 1zhoA1 LEU 68 HB2 0.04 0.01 0.04 -0.04 1.64 1.70 1zhoA1 LEU 68 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.66 1zhoA1 LEU 68 HG 0.04 -0.00 -0.29 -0.04 1.64 1.35 1zhoA1 LEU 68 HD13 0.00 0.02 -0.13 -0.04 0.93 0.77 1zhoA1 LEU 68 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.65 1zhoA1 GLY 69 H 0.30 0.13 0.00 -0.55 8.43 8.31 1zhoA1 GLY 69 HA2 0.20 0.03 0.26 -0.51 4.01 4.00 1zhoA1 GLY 69 HA3 0.56 0.00 0.33 -0.51 4.01 4.39 1zhoA1 LYS 70 H 0.09 0.05 -0.43 -0.55 8.42 7.58 1zhoA1 LYS 70 HA 0.06 0.13 0.85 -0.75 4.32 4.60 1zhoA1 LYS 70 HB2 0.03 0.15 -0.19 -0.04 1.87 1.82 1zhoA1 LYS 70 HB3 0.03 -0.04 -0.12 -0.04 1.79 1.62 1zhoA1 LYS 70 HG2 0.02 0.12 -0.16 -0.04 1.46 1.40 1zhoA1 LYS 70 HG3 0.03 -0.06 0.07 -0.04 1.46 1.47 1zhoA1 LYS 70 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1zhoA1 LYS 70 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1zhoA1 LYS 70 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 1zhoA1 LYS 70 HE3 0.03 -0.03 0.01 -0.04 2.99 2.95 1zhoA1 GLN 71 H 0.04 0.14 0.11 -0.55 8.47 8.21 1zhoA1 GLN 71 HA 0.04 0.11 0.60 -0.75 4.36 4.35 1zhoA1 GLN 71 HB2 0.03 0.03 -0.03 -0.04 2.15 2.15 1zhoA1 GLN 71 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1zhoA1 GLN 71 HG2 0.03 0.01 0.06 -0.04 2.40 2.46 1zhoA1 GLN 71 HG3 0.03 -0.03 0.19 -0.04 2.39 2.54 1zhoA1 GLN 71 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 1zhoA1 GLN 71 HE22 0.02 0.00 0.04 -0.04 7.69 7.72 1zhoA1 VAL 72 H 0.03 0.22 0.14 -0.55 8.24 8.09 1zhoA1 VAL 72 HA 0.03 0.17 0.86 -0.75 4.13 4.43 1zhoA1 VAL 72 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 1zhoA1 VAL 72 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.70 1zhoA1 VAL 72 HG23 0.02 0.07 -0.16 -0.04 0.95 0.84 1zhoA1 ARG 73 H 0.05 0.21 0.10 -0.55 8.46 8.27 1zhoA1 ARG 73 HA 0.09 0.14 0.65 -0.75 4.34 4.47 1zhoA1 ARG 73 HB2 0.09 -0.11 0.26 -0.04 1.90 2.10 1zhoA1 ARG 73 HB3 0.21 0.11 0.15 -0.04 1.80 2.22 1zhoA1 ARG 73 HG2 0.13 0.02 0.01 -0.04 1.67 1.80 1zhoA1 ARG 73 HG3 0.07 -0.02 -0.06 -0.04 1.67 1.63 1zhoA1 ARG 73 HD2 0.19 0.29 0.04 -0.04 3.22 3.70 1zhoA1 ARG 73 HD3 0.11 -0.03 -0.03 -0.04 3.22 3.23 1zhoA1 VAL 74 H 0.08 0.26 0.27 -0.55 8.24 8.29 1zhoA1 VAL 74 HA 0.05 0.23 0.87 -0.75 4.13 4.52 1zhoA1 VAL 74 HB 0.03 0.05 -0.09 -0.04 2.12 2.07 1zhoA1 VAL 74 HG13 0.03 -0.01 0.05 -0.04 0.97 1.00 1zhoA1 VAL 74 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.64 1zhoA1 LEU 75 H -0.05 0.71 0.36 -0.55 8.37 8.84 1zhoA1 LEU 75 HA 0.08 0.15 0.89 -0.75 4.35 4.71 1zhoA1 LEU 75 HB2 -0.48 0.03 0.07 -0.04 1.64 1.22 1zhoA1 LEU 75 HB3 -0.43 0.10 0.28 -0.04 1.64 1.54 1zhoA1 LEU 75 HG -0.20 -0.10 -0.27 -0.04 1.64 1.03 1zhoA1 LEU 75 HD13 0.11 0.02 -0.05 -0.04 0.93 0.96 1zhoA1 LEU 75 HD23 -0.92 0.01 -0.10 -0.04 0.89 -0.16 1zhoA1 ALA 76 H 0.04 0.64 0.28 -0.55 8.40 8.81 1zhoA1 ALA 76 HA -0.03 0.32 1.07 -0.75 4.34 4.94 1zhoA1 ALA 76 HB3 0.01 -0.03 -0.06 -0.04 1.41 1.29 1zhoA1 ILE 77 H -0.05 0.64 0.29 -0.55 8.25 8.58 1zhoA1 ILE 77 HA -0.01 0.12 0.58 -0.75 4.18 4.12 1zhoA1 ILE 77 HB -0.05 -0.04 0.13 -0.04 1.89 1.89 1zhoA1 ILE 77 HG12 -0.08 0.11 -0.01 -0.04 1.49 1.47 1zhoA1 ILE 77 HG13 -0.06 0.01 -0.07 -0.04 1.21 1.05 1zhoA1 ILE 77 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1zhoA1 ILE 77 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 1zhoA1 ALA 78 H -0.01 0.53 0.49 -0.55 8.40 8.87 1zhoA1 ALA 78 HA -0.04 0.01 0.62 -0.75 4.34 4.17 1zhoA1 ALA 78 HB3 -0.01 0.00 -0.22 -0.04 1.41 1.14 1zhoA1 LYS 79 H -0.00 0.21 0.14 -0.55 8.42 8.22 1zhoA1 LYS 79 HA 0.01 0.14 0.89 -0.75 4.32 4.61 1zhoA1 LYS 79 HB2 0.01 0.02 -0.23 -0.04 1.87 1.63 1zhoA1 LYS 79 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1zhoA1 LYS 79 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.42 1zhoA1 LYS 79 HG3 0.01 -0.00 0.10 -0.04 1.46 1.53 1zhoA1 LYS 79 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 1zhoA1 LYS 79 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 1zhoA1 LYS 79 HE2 0.01 -0.08 -0.15 -0.04 2.99 2.73 1zhoA1 LYS 79 HE3 0.02 0.21 0.05 -0.04 2.99 3.23 1zhoA1 GLY 80 H 0.02 0.22 0.16 -0.55 8.43 8.28 1zhoA1 GLY 80 HA2 0.02 0.14 0.35 -0.51 4.01 4.01 1zhoA1 GLY 80 HA3 0.04 0.11 0.67 -0.51 4.01 4.32 1zhoA1 GLU 81 H 0.03 0.26 0.22 -0.55 8.60 8.57 1zhoA1 GLU 81 HA 0.02 0.15 0.61 -0.75 4.29 4.31 1zhoA1 GLU 81 HB2 0.02 0.03 0.16 -0.04 2.09 2.26 1zhoA1 GLU 81 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1zhoA1 GLU 81 HG2 0.01 -0.00 0.11 -0.04 2.34 2.42 1zhoA1 GLU 81 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1zhoA1 LYS 82 H 0.04 0.16 -0.25 -0.55 8.42 7.82 1zhoA1 LYS 82 HA 0.04 0.09 0.38 -0.75 4.32 4.08 1zhoA1 LYS 82 HB2 0.04 0.17 -0.04 -0.04 1.87 2.00 1zhoA1 LYS 82 HB3 0.03 0.00 -0.02 -0.04 1.79 1.76 1zhoA1 LYS 82 HG2 0.12 -0.01 0.16 -0.04 1.46 1.69 1zhoA1 LYS 82 HG3 0.14 -0.02 0.15 -0.04 1.46 1.69 1zhoA1 LYS 82 HD2 0.09 0.04 0.15 -0.04 1.69 1.93 1zhoA1 LYS 82 HD3 0.08 -0.07 0.06 -0.04 1.68 1.71 1zhoA1 LYS 82 HE2 0.16 -0.03 0.08 -0.04 2.99 3.16 1zhoA1 LYS 82 HE3 0.42 -0.06 0.16 -0.04 2.99 3.47 1zhoA1 ILE 83 H 0.02 0.21 -0.64 -0.55 8.25 7.30 1zhoA1 ILE 83 HA 0.01 0.11 0.31 -0.75 4.18 3.86 1zhoA1 ILE 83 HB 0.01 0.06 0.01 -0.04 1.89 1.93 1zhoA1 ILE 83 HG12 0.01 -0.15 -0.27 -0.04 1.49 1.04 1zhoA1 ILE 83 HG13 0.01 0.02 -0.09 -0.04 1.21 1.12 1zhoA1 ILE 83 HG23 0.01 0.01 -0.18 -0.04 0.93 0.74 1zhoA1 ILE 83 HD13 0.01 0.04 -0.22 -0.04 0.88 0.67 1zhoA1 LYS 84 H 0.02 0.12 -0.23 -0.55 8.42 7.77 1zhoA1 LYS 84 HA 0.01 0.07 0.35 -0.75 4.32 4.00 1zhoA1 LYS 84 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1zhoA1 LYS 84 HB3 0.01 0.17 0.16 -0.04 1.79 2.10 1zhoA1 LYS 84 HG2 0.01 0.00 -0.13 -0.04 1.46 1.30 1zhoA1 LYS 84 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1zhoA1 LYS 84 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1zhoA1 LYS 84 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1zhoA1 LYS 84 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1zhoA1 LYS 84 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1zhoA1 GLU 85 H 0.02 0.41 -0.19 -0.55 8.60 8.29 1zhoA1 GLU 85 HA 0.02 0.07 0.39 -0.75 4.29 4.01 1zhoA1 GLU 85 HB2 0.03 0.00 0.06 -0.04 2.09 2.13 1zhoA1 GLU 85 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 1zhoA1 GLU 85 HG2 0.02 -0.02 -0.28 -0.04 2.34 2.03 1zhoA1 GLU 85 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1zhoA1 ALA 86 H 0.01 0.43 -0.34 -0.55 8.40 7.96 1zhoA1 ALA 86 HA 0.01 0.03 0.42 -0.75 4.34 4.04 1zhoA1 ALA 86 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1zhoA1 GLU 87 H 0.01 0.53 -0.05 -0.55 8.60 8.54 1zhoA1 GLU 87 HA 0.01 0.08 0.34 -0.75 4.29 3.97 1zhoA1 GLU 87 HB2 0.01 0.09 0.06 -0.04 2.09 2.20 1zhoA1 GLU 87 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 1zhoA1 GLU 87 HG2 0.01 -0.09 -0.00 -0.04 2.34 2.22 1zhoA1 GLU 87 HG3 0.01 0.44 0.04 -0.04 2.34 2.79 1zhoA1 GLU 88 H 0.01 0.26 -0.44 -0.55 8.60 7.88 1zhoA1 GLU 88 HA 0.00 0.08 0.43 -0.75 4.29 4.04 1zhoA1 GLU 88 HB2 0.01 0.13 0.13 -0.04 2.09 2.32 1zhoA1 GLU 88 HB3 0.01 0.02 -0.03 -0.04 1.99 1.94 1zhoA1 GLU 88 HG2 0.01 0.02 -0.00 -0.04 2.34 2.33 1zhoA1 GLU 88 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1zhoA1 ALA 89 H 0.01 0.32 -0.12 -0.55 8.40 8.06 1zhoA1 ALA 89 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1zhoA1 ALA 89 HB3 0.01 -0.02 0.17 -0.04 1.41 1.54 1zhoA1 GLY 90 H 0.01 0.14 -0.69 -0.55 8.43 7.34 1zhoA1 GLY 90 HA2 0.00 0.07 0.18 -0.51 4.01 3.75 1zhoA1 GLY 90 HA3 0.01 0.17 0.83 -0.51 4.01 4.51 1zhoA1 ALA 91 H 0.01 0.22 -0.00 -0.55 8.40 8.08 1zhoA1 ALA 91 HA 0.03 0.04 0.34 -0.75 4.34 3.99 1zhoA1 ALA 91 HB3 0.03 -0.02 -0.16 -0.04 1.41 1.22 1zhoA1 ASP 92 H 0.06 0.37 0.30 -0.55 8.40 8.58 1zhoA1 ASP 92 HA -0.11 0.12 0.58 -0.75 4.63 4.47 1zhoA1 ASP 92 HB2 0.24 0.06 0.10 -0.04 2.71 3.07 1zhoA1 ASP 92 HB3 -0.18 -0.00 0.02 -0.04 2.70 2.50 1zhoA1 TYR 93 H 0.24 0.31 0.10 -0.55 8.29 8.40 1zhoA1 TYR 93 HA 0.10 0.17 0.81 -0.75 4.56 4.88 1zhoA1 TYR 93 HB2 0.31 -0.06 0.08 -0.04 3.06 3.35 1zhoA1 TYR 93 HB3 0.30 0.01 -0.01 -0.04 2.98 3.24 1zhoA1 TYR 93 HD2 0.18 -0.05 -0.10 -0.04 7.15 7.14 1zhoA1 TYR 93 HE2 0.20 0.01 -0.03 -0.04 6.85 6.99 1zhoA1 VAL 94 H 0.10 0.19 0.07 -0.55 8.24 8.06 1zhoA1 VAL 94 HA 0.07 0.17 0.85 -0.75 4.13 4.46 1zhoA1 VAL 94 HB 0.03 0.04 -0.10 -0.04 2.12 2.06 1zhoA1 VAL 94 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 1zhoA1 VAL 94 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 1zhoA1 GLY 95 H 0.03 0.47 0.35 -0.55 8.43 8.73 1zhoA1 GLY 95 HA2 0.02 -0.00 0.37 -0.51 4.01 3.89 1zhoA1 GLY 95 HA3 0.04 0.10 0.47 -0.51 4.01 4.10 1zhoA1 GLY 96 H 0.01 0.06 0.18 -0.55 8.43 8.13 1zhoA1 GLY 96 HA2 0.00 0.31 1.09 -0.51 4.01 4.90 1zhoA1 GLY 96 HA3 0.00 0.01 0.52 -0.51 4.01 4.03 1zhoA1 GLU 97 H 0.00 0.22 0.21 -0.55 8.60 8.49 1zhoA1 GLU 97 HA 0.00 0.13 0.39 -0.75 4.29 4.06 1zhoA1 GLU 97 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 1zhoA1 GLU 97 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 1zhoA1 GLU 97 HG2 -0.00 0.02 0.09 -0.04 2.34 2.41 1zhoA1 GLU 97 HG3 0.00 0.00 0.11 -0.04 2.34 2.41 1zhoA1 GLU 98 H 0.00 0.01 -0.37 -0.55 8.60 7.69 1zhoA1 GLU 98 HA -0.00 0.09 0.38 -0.75 4.29 4.01 1zhoA1 GLU 98 HB2 -0.02 0.09 0.02 -0.04 2.09 2.15 1zhoA1 GLU 98 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 1zhoA1 GLU 98 HG2 -0.00 -0.17 0.03 -0.04 2.34 2.16 1zhoA1 GLU 98 HG3 -0.02 0.15 -0.04 -0.04 2.34 2.39 1zhoA1 ILE 99 H 0.02 0.35 -0.26 -0.55 8.25 7.80 1zhoA1 ILE 99 HA 0.03 0.06 0.30 -0.75 4.18 3.82 1zhoA1 ILE 99 HB 0.04 0.05 -0.09 -0.04 1.89 1.85 1zhoA1 ILE 99 HG12 0.03 -0.09 0.06 -0.04 1.49 1.44 1zhoA1 ILE 99 HG13 0.05 0.04 -0.20 -0.04 1.21 1.06 1zhoA1 ILE 99 HG23 0.22 0.02 -0.13 -0.04 0.93 1.00 1zhoA1 ILE 99 HD13 0.05 0.03 -0.08 -0.04 0.88 0.83 1zhoA1 ILE 100 H 0.03 0.43 -0.54 -0.55 8.25 7.62 1zhoA1 ILE 100 HA 0.05 0.08 0.32 -0.75 4.18 3.87 1zhoA1 ILE 100 HB 0.02 0.12 0.12 -0.04 1.89 2.10 1zhoA1 ILE 100 HG12 0.01 0.01 -0.04 -0.04 1.49 1.42 1zhoA1 ILE 100 HG13 0.01 -0.06 0.09 -0.04 1.21 1.20 1zhoA1 ILE 100 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 1zhoA1 ILE 100 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.77 1zhoA1 GLN 101 H 0.03 0.32 -0.07 -0.55 8.47 8.19 1zhoA1 GLN 101 HA 0.03 0.13 0.58 -0.75 4.36 4.35 1zhoA1 GLN 101 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1zhoA1 GLN 101 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 1zhoA1 GLN 101 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1zhoA1 GLN 101 HG3 0.01 0.02 -0.17 -0.04 2.39 2.21 1zhoA1 GLN 101 HE21 0.02 0.05 0.00 -0.04 6.97 6.99 1zhoA1 GLN 101 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 1zhoA1 LYS 102 H 0.04 0.32 -0.19 -0.55 8.42 8.03 1zhoA1 LYS 102 HA 0.01 0.04 0.34 -0.75 4.32 3.96 1zhoA1 LYS 102 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.78 1zhoA1 LYS 102 HB3 0.07 0.17 0.11 -0.04 1.79 2.11 1zhoA1 LYS 102 HG2 -0.10 0.03 -0.15 -0.04 1.46 1.20 1zhoA1 LYS 102 HG3 -0.25 -0.03 0.01 -0.04 1.46 1.15 1zhoA1 LYS 102 HD2 -0.46 -0.06 -0.05 -0.04 1.69 1.07 1zhoA1 LYS 102 HD3 -0.87 0.02 -0.07 -0.04 1.68 0.72 1zhoA1 LYS 102 HE2 -2.97 0.05 -0.09 -0.04 2.99 -0.06 1zhoA1 LYS 102 HE3 -0.88 -0.02 -0.05 -0.04 2.99 2.00 1zhoA1 ILE 103 H 0.17 0.39 -0.34 -0.55 8.25 7.92 1zhoA1 ILE 103 HA 0.34 0.08 0.59 -0.75 4.18 4.43 1zhoA1 ILE 103 HB 0.13 0.05 0.05 -0.04 1.89 2.07 1zhoA1 ILE 103 HG12 0.38 0.14 -0.02 -0.04 1.49 1.95 1zhoA1 ILE 103 HG13 0.35 0.18 0.04 -0.04 1.21 1.74 1zhoA1 ILE 103 HG23 0.15 0.04 -0.05 -0.04 0.93 1.03 1zhoA1 ILE 103 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.66 1zhoA1 LEU 104 H 0.09 0.22 -0.39 -0.55 8.37 7.74 1zhoA1 LEU 104 HA 0.05 0.09 0.52 -0.75 4.35 4.26 1zhoA1 LEU 104 HB2 0.04 0.05 0.17 -0.04 1.64 1.86 1zhoA1 LEU 104 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 1zhoA1 LEU 104 HG 0.05 0.37 0.12 -0.04 1.64 2.13 1zhoA1 LEU 104 HD13 0.02 -0.07 -0.05 -0.04 0.93 0.80 1zhoA1 LEU 104 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1zhoA1 ASP 105 H 0.09 0.14 -0.65 -0.55 8.40 7.43 1zhoA1 ASP 105 HA 0.04 0.11 0.71 -0.75 4.63 4.73 1zhoA1 ASP 105 HB2 0.06 0.15 0.06 -0.04 2.71 2.94 1zhoA1 ASP 105 HB3 0.03 -0.05 0.03 -0.04 2.70 2.67 1zhoA1 GLY 106 H 0.11 0.08 -0.23 -0.55 8.43 7.84 1zhoA1 GLY 106 HA2 0.05 0.05 0.21 -0.51 4.01 3.81 1zhoA1 GLY 106 HA3 0.06 0.16 0.90 -0.51 4.01 4.62 1zhoA1 TRP 107 H 0.28 0.12 0.18 -0.55 7.97 8.01 1zhoA1 TRP 107 HA -0.05 0.23 0.68 -0.75 4.62 4.74 1zhoA1 TRP 107 HB2 0.00 -0.01 -0.05 -0.04 3.23 3.13 1zhoA1 TRP 107 HB3 0.05 -0.02 -0.08 -0.04 3.23 3.14 1zhoA1 TRP 107 HD1 -0.06 0.01 -0.02 -0.04 7.22 7.11 1zhoA1 TRP 107 HE1 -0.20 -0.00 -0.08 -0.04 10.20 9.88 1zhoA1 TRP 107 HE3 0.07 -0.03 -0.19 -0.04 7.59 7.39 1zhoA1 TRP 107 HZ2 -1.57 0.02 -0.12 -0.04 7.44 5.73 1zhoA1 TRP 107 HZ3 -0.14 -0.08 -0.11 -0.04 7.13 6.76 1zhoA1 TRP 107 HH2 -0.25 -0.05 -0.11 -0.04 7.19 6.73 1zhoA1 ASP 109 HA -0.37 -0.01 0.20 -0.75 4.63 3.69 1zhoA1 ASP 109 HB2 -0.17 -0.05 0.04 -0.04 2.71 2.49 1zhoA1 ASP 109 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 1zhoA1 PHE 110 H -1.20 0.32 0.22 -0.55 8.34 7.12 1zhoA1 PHE 110 HA -0.10 0.05 0.82 -0.75 4.62 4.64 1zhoA1 PHE 110 HB2 -0.16 0.16 0.10 -0.04 3.15 3.21 1zhoA1 PHE 110 HB3 -0.27 -0.05 -0.10 -0.04 3.06 2.60 1zhoA1 PHE 110 HD2 -0.89 0.01 -0.30 -0.04 7.28 6.05 1zhoA1 PHE 110 HE2 -0.96 -0.00 -0.07 -0.04 7.38 6.30 1zhoA1 PHE 110 HZ -0.31 0.03 0.02 -0.04 7.32 7.01 1zhoA1 ASP 111 H 0.11 0.53 0.43 -0.55 8.40 8.91 1zhoA1 ASP 111 HA -0.02 0.18 0.85 -0.75 4.63 4.88 1zhoA1 ASP 111 HB2 0.04 -0.12 0.13 -0.04 2.71 2.72 1zhoA1 ASP 111 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 1zhoA1 ALA 112 H 0.09 0.59 0.32 -0.55 8.40 8.85 1zhoA1 ALA 112 HA 0.04 0.30 0.86 -0.75 4.34 4.79 1zhoA1 ALA 112 HB3 0.02 -0.01 -0.10 -0.04 1.41 1.28 1zhoA1 VAL 113 H -0.02 0.37 0.17 -0.55 8.24 8.21 1zhoA1 VAL 113 HA -0.09 0.13 0.86 -0.75 4.13 4.27 1zhoA1 VAL 113 HB -0.33 -0.04 0.07 -0.04 2.12 1.77 1zhoA1 VAL 113 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.71 1zhoA1 VAL 113 HG23 -0.12 -0.01 -0.18 -0.04 0.95 0.60 1zhoA1 VAL 114 H -0.06 0.73 0.46 -0.55 8.24 8.82 1zhoA1 VAL 114 HA -0.04 0.38 0.99 -0.75 4.13 4.70 1zhoA1 VAL 114 HB -0.03 -0.08 0.06 -0.04 2.12 2.02 1zhoA1 VAL 114 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1zhoA1 VAL 114 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.84 1zhoA1 ALA 115 H -0.07 0.46 0.35 -0.55 8.40 8.60 1zhoA1 ALA 115 HA -0.07 0.32 0.68 -0.75 4.34 4.51 1zhoA1 ALA 115 HB3 -0.07 -0.00 -0.08 -0.04 1.41 1.22 1zhoA1 THR 116 H -0.12 0.27 0.27 -0.55 8.28 8.15 1zhoA1 THR 116 HA -0.37 0.21 0.48 -0.75 4.39 3.94 1zhoA1 THR 116 HB -0.58 -0.02 0.10 -0.04 4.32 3.78 1zhoA1 THR 116 HG23 -0.09 0.04 0.13 -0.04 1.22 1.26 1zhoA1 PRO 117 HA -0.15 0.14 0.30 -0.51 4.44 4.22 1zhoA1 PRO 117 HB2 -0.10 0.00 0.01 -0.04 2.28 2.15 1zhoA1 PRO 117 HB3 -0.03 0.10 0.05 -0.04 2.02 2.10 1zhoA1 PRO 117 HG2 -0.12 0.01 0.02 -0.04 2.03 1.90 1zhoA1 PRO 117 HG3 -0.17 0.13 -0.08 -0.04 2.03 1.87 1zhoA1 PRO 117 HD2 -2.23 0.05 0.07 -0.04 3.68 1.53 1zhoA1 PRO 117 HD3 -0.58 0.10 -0.08 -0.04 3.65 3.04 1zhoA1 ASP 118 H -0.29 0.01 -0.46 -0.55 8.40 7.11 1zhoA1 ASP 118 HA 0.03 0.18 0.45 -0.75 4.63 4.53 1zhoA1 ASP 118 HB2 0.07 0.02 0.12 -0.04 2.71 2.89 1zhoA1 ASP 118 HB3 0.21 0.02 0.05 -0.04 2.70 2.93 1zhoA1 VAL 119 H -0.08 0.46 -0.47 -0.55 8.24 7.60 1zhoA1 VAL 119 HA -0.01 0.19 0.76 -0.75 4.13 4.31 1zhoA1 VAL 119 HB -0.02 -0.06 0.00 -0.04 2.12 1.99 1zhoA1 VAL 119 HG13 -0.02 -0.03 -0.32 -0.04 0.97 0.56 1zhoA1 VAL 119 HG23 -0.07 0.11 -0.11 -0.04 0.95 0.84 1zhoA1 GLY 121 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 1zhoA1 GLY 121 HA3 0.00 0.01 0.16 -0.51 4.01 3.67 1zhoA1 ALA 122 H -0.00 0.20 -0.15 -0.55 8.40 7.89 1zhoA1 ALA 122 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1zhoA1 ALA 122 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1zhoA1 VAL 123 H -0.01 0.64 0.01 -0.55 8.24 8.32 1zhoA1 VAL 123 HA -0.01 -0.01 0.35 -0.75 4.13 3.70 1zhoA1 VAL 123 HB -0.03 0.00 -0.16 -0.04 2.12 1.89 1zhoA1 VAL 123 HG13 -0.03 0.03 -0.25 -0.04 0.97 0.68 1zhoA1 VAL 123 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 1zhoA1 GLY 124 H -0.01 0.14 -0.52 -0.55 8.43 7.49 1zhoA1 GLY 124 HA2 -0.01 0.08 0.22 -0.51 4.01 3.79 1zhoA1 GLY 124 HA3 -0.01 0.03 0.22 -0.51 4.01 3.74 1zhoA1 SER 125 H -0.00 0.42 -0.01 -0.55 8.46 8.33 1zhoA1 SER 125 HA 0.00 0.04 0.37 -0.75 4.49 4.15 1zhoA1 SER 125 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 1zhoA1 SER 125 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 1zhoA1 LYS 126 H 0.00 0.43 -0.06 -0.55 8.42 8.23 1zhoA1 LYS 126 HA 0.01 0.05 0.50 -0.75 4.32 4.13 1zhoA1 LYS 126 HB2 0.01 0.09 0.18 -0.04 1.87 2.10 1zhoA1 LYS 126 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1zhoA1 LYS 126 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1zhoA1 LYS 126 HG3 0.00 0.06 0.18 -0.04 1.46 1.67 1zhoA1 LYS 126 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 1zhoA1 LYS 126 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1zhoA1 LYS 126 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 1zhoA1 LYS 126 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1zhoA1 LEU 127 H 0.01 0.32 0.02 -0.55 8.37 8.17 1zhoA1 LEU 127 HA 0.02 0.05 0.48 -0.75 4.35 4.15 1zhoA1 LEU 127 HB2 -0.00 0.25 0.08 -0.04 1.64 1.92 1zhoA1 LEU 127 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 1zhoA1 LEU 127 HG 0.01 -0.07 0.03 -0.04 1.64 1.57 1zhoA1 LEU 127 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1zhoA1 LEU 127 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 1zhoA1 GLY 128 H 0.00 0.21 -0.81 -0.55 8.43 7.28 1zhoA1 GLY 128 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1zhoA1 GLY 128 HA3 0.00 0.12 0.30 -0.51 4.01 3.92 1zhoA1 ARG 129 H 0.01 0.25 -0.06 -0.55 8.46 8.10 1zhoA1 ARG 129 HA 0.00 0.12 0.54 -0.75 4.34 4.25 1zhoA1 ARG 129 HB2 0.00 0.00 0.10 -0.04 1.90 1.97 1zhoA1 ARG 129 HB3 0.00 0.04 0.02 -0.04 1.80 1.81 1zhoA1 ARG 129 HG2 0.00 0.01 0.12 -0.04 1.67 1.75 1zhoA1 ARG 129 HG3 0.00 -0.02 0.03 -0.04 1.67 1.63 1zhoA1 ARG 129 HD2 0.00 0.04 -0.12 -0.04 3.22 3.10 1zhoA1 ARG 129 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1zhoA1 ILE 130 H 0.01 0.14 -0.23 -0.55 8.25 7.62 1zhoA1 ILE 130 HA 0.00 0.13 0.61 -0.75 4.18 4.17 1zhoA1 ILE 130 HB 0.02 -0.03 0.05 -0.04 1.89 1.89 1zhoA1 ILE 130 HG12 0.02 0.02 -0.17 -0.04 1.49 1.31 1zhoA1 ILE 130 HG13 0.01 -0.02 0.06 -0.04 1.21 1.21 1zhoA1 ILE 130 HG23 0.03 0.00 -0.03 -0.04 0.93 0.89 1zhoA1 ILE 130 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 1zhoA1 LEU 131 H 0.01 0.48 -0.10 -0.55 8.37 8.21 1zhoA1 LEU 131 HA 0.02 0.15 0.60 -0.75 4.35 4.36 1zhoA1 LEU 131 HB2 0.01 0.24 0.01 -0.04 1.64 1.86 1zhoA1 LEU 131 HB3 0.02 -0.17 -0.14 -0.04 1.64 1.31 1zhoA1 LEU 131 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 1zhoA1 LEU 131 HD13 -0.00 0.00 -0.17 -0.04 0.93 0.72 1zhoA1 LEU 131 HD23 0.13 0.02 -0.12 -0.04 0.89 0.88 1zhoA1 GLY 132 H 0.00 0.33 -0.16 -0.55 8.43 8.06 1zhoA1 GLY 132 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.86 1zhoA1 GLY 132 HA3 -0.00 0.12 0.29 -0.51 4.01 3.91 1zhoA1 PRO 133 HA -0.01 0.07 0.55 -0.51 4.44 4.54 1zhoA1 PRO 133 HB2 -0.02 0.06 -0.06 -0.04 2.28 2.22 1zhoA1 PRO 133 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1zhoA1 PRO 133 HG2 -0.01 0.08 0.04 -0.04 2.03 2.09 1zhoA1 PRO 133 HG3 -0.01 -0.02 0.03 -0.04 2.03 1.99 1zhoA1 PRO 133 HD2 -0.01 0.24 -0.33 -0.04 3.68 3.54 1zhoA1 PRO 133 HD3 -0.00 0.15 -0.03 -0.04 3.65 3.72 1zhoA1 ARG 134 H -0.01 0.25 -0.28 -0.55 8.46 7.87 1zhoA1 ARG 134 HA -0.02 0.20 0.78 -0.75 4.34 4.54 1zhoA1 ARG 134 HB2 -0.03 0.00 0.06 -0.04 1.90 1.88 1zhoA1 ARG 134 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.72 1zhoA1 ARG 134 HG2 -0.06 0.03 0.05 -0.04 1.67 1.65 1zhoA1 ARG 134 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 1zhoA1 ARG 134 HD2 -0.12 0.03 -0.01 -0.04 3.22 3.08 1zhoA1 ARG 134 HD3 -0.09 -0.04 -0.02 -0.04 3.22 3.04 1zhoA1 GLY 135 H -0.01 0.13 -0.39 -0.55 8.43 7.62 1zhoA1 GLY 135 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 1zhoA1 GLY 135 HA3 -0.01 0.06 0.35 -0.51 4.01 3.91 1zhoA1 LEU 136 H 0.00 0.40 -0.07 -0.55 8.37 8.16 1zhoA1 LEU 136 HA 0.01 0.17 0.50 -0.75 4.35 4.29 1zhoA1 LEU 136 HB2 0.05 -0.02 0.02 -0.04 1.64 1.64 1zhoA1 LEU 136 HB3 0.09 -0.07 -0.05 -0.04 1.64 1.57 1zhoA1 LEU 136 HG 0.00 -0.01 -0.29 -0.04 1.64 1.30 1zhoA1 LEU 136 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1zhoA1 LEU 136 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1zhoA1 LEU 137 H -0.00 0.05 -0.34 -0.55 8.37 7.53 1zhoA1 LEU 137 HA -0.01 0.07 0.15 -0.75 4.35 3.80 1zhoA1 LEU 137 HB2 -0.00 -0.03 -0.12 -0.04 1.64 1.45 1zhoA1 LEU 137 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.50 1zhoA1 LEU 137 HG -0.02 0.16 -0.34 -0.04 1.64 1.40 1zhoA1 LEU 137 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.64 1zhoA1 LEU 137 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1zhoA1 PRO 138 HA -0.03 0.08 0.41 -0.51 4.44 4.39 1zhoA1 PRO 138 HB2 -0.04 -0.12 -0.12 -0.04 2.28 1.96 1zhoA1 PRO 138 HB3 -0.05 0.10 -0.12 -0.04 2.02 1.91 1zhoA1 PRO 138 HG2 -0.06 -0.10 -0.21 -0.04 2.03 1.62 1zhoA1 PRO 138 HG3 -0.05 0.29 -0.22 -0.04 2.03 2.01 1zhoA1 PRO 138 HD2 -0.03 -0.03 0.01 -0.04 3.68 3.59 1zhoA1 PRO 138 HD3 -0.04 0.30 0.11 -0.04 3.65 3.99 1zhoA1 ASN 139 H -0.03 0.16 0.12 -0.55 8.53 8.24 1zhoA1 ASN 139 HA -0.02 0.22 0.75 -0.75 4.76 4.95 1zhoA1 ASN 139 HB2 -0.02 0.24 -0.26 -0.04 2.88 2.80 1zhoA1 ASN 139 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.68 1zhoA1 ASN 139 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 1zhoA1 ASN 139 HD22 -0.01 0.11 -0.05 -0.04 7.74 7.75 1zhoA1 PRO 140 HA -0.02 0.14 0.61 -0.51 4.44 4.66 1zhoA1 PRO 140 HB2 -0.00 0.05 0.09 -0.04 2.28 2.37 1zhoA1 PRO 140 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1zhoA1 PRO 140 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 1zhoA1 PRO 140 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1zhoA1 PRO 140 HD2 -0.01 0.13 0.21 -0.04 3.68 3.97 1zhoA1 PRO 140 HD3 -0.02 0.24 0.19 -0.04 3.65 4.02 1zhoA1 LYS 141 H -0.02 0.17 -0.02 -0.55 8.42 8.00 1zhoA1 LYS 141 HA -0.02 0.16 0.53 -0.75 4.32 4.24 1zhoA1 LYS 141 HB2 -0.02 0.03 -0.05 -0.04 1.87 1.79 1zhoA1 LYS 141 HB3 -0.02 0.11 0.07 -0.04 1.79 1.91 1zhoA1 LYS 141 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1zhoA1 LYS 141 HG3 -0.01 -0.11 0.05 -0.04 1.46 1.35 1zhoA1 LYS 141 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1zhoA1 LYS 141 HD3 -0.00 0.08 0.00 -0.04 1.68 1.72 1zhoA1 LYS 141 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 1zhoA1 LYS 141 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 1zhoA1 ALA 142 H -0.03 -0.06 -0.65 -0.55 8.40 7.12 1zhoA1 ALA 142 HA -0.07 0.21 0.55 -0.75 4.34 4.28 1zhoA1 ALA 142 HB3 -0.03 0.01 0.01 -0.04 1.41 1.35 1zhoA1 GLY 143 H -0.03 0.10 -0.26 -0.55 8.43 7.70 1zhoA1 GLY 143 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 1zhoA1 GLY 143 HA3 -0.02 0.17 0.51 -0.51 4.01 4.15 1zhoA1 THR 144 H -0.03 0.45 0.13 -0.55 8.28 8.29 1zhoA1 THR 144 HA -0.03 0.21 0.84 -0.75 4.39 4.66 1zhoA1 THR 144 HB -0.03 0.17 0.28 -0.04 4.32 4.70 1zhoA1 THR 144 HG23 -0.02 0.05 -0.24 -0.04 1.22 0.96 1zhoA1 VAL 145 H -0.03 0.20 -0.07 -0.55 8.24 7.79 1zhoA1 VAL 145 HA -0.08 0.34 0.94 -0.75 4.13 4.59 1zhoA1 VAL 145 HB -0.04 -0.10 -0.39 -0.04 2.12 1.56 1zhoA1 VAL 145 HG13 -0.08 -0.00 -0.24 -0.04 0.97 0.61 1zhoA1 VAL 145 HG23 -0.05 0.01 -0.50 -0.04 0.95 0.37 1zhoA1 GLY 146 H -0.12 0.46 0.14 -0.55 8.43 8.37 1zhoA1 GLY 146 HA2 -0.02 0.09 0.50 -0.51 4.01 4.07 1zhoA1 GLY 146 HA3 -0.01 0.09 0.23 -0.51 4.01 3.81 1zhoA1 PHE 147 H 0.21 0.24 0.18 -0.55 8.34 8.42 1zhoA1 PHE 147 HA 0.00 0.08 0.64 -0.75 4.62 4.58 1zhoA1 PHE 147 HB2 0.00 0.06 0.16 -0.04 3.15 3.33 1zhoA1 PHE 147 HB3 0.00 0.03 0.11 -0.04 3.06 3.16 1zhoA1 PHE 147 HD2 0.00 0.01 0.10 -0.04 7.28 7.36 1zhoA1 PHE 147 HE2 0.00 0.05 0.03 -0.04 7.38 7.41 1zhoA1 PHE 147 HZ 0.00 0.05 -0.01 -0.04 7.32 7.32 1zhoA1 ASN 148 H 0.10 0.12 -0.20 -0.55 8.53 8.00 1zhoA1 ASN 148 HA 0.07 0.14 0.55 -0.75 4.76 4.76 1zhoA1 ASN 148 HB2 0.04 0.01 0.17 -0.04 2.88 3.06 1zhoA1 ASN 148 HB3 0.06 0.06 0.08 -0.04 2.79 2.95 1zhoA1 ASN 148 HD21 0.02 0.14 -0.10 -0.04 7.03 7.05 1zhoA1 ASN 148 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.68 1zhoA1 ILE 149 H 0.04 0.44 -1.14 -0.55 8.25 7.03 1zhoA1 ILE 149 HA -0.01 0.08 0.12 -0.75 4.18 3.62 1zhoA1 ILE 149 HB -0.03 0.08 0.01 -0.04 1.89 1.91 1zhoA1 ILE 149 HG12 -0.03 -0.00 -0.15 -0.04 1.49 1.26 1zhoA1 ILE 149 HG13 -0.02 0.00 -0.07 -0.04 1.21 1.09 1zhoA1 ILE 149 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.69 1zhoA1 ILE 149 HD13 -0.06 -0.00 -0.23 -0.04 0.88 0.55 1zhoA1 GLY 150 H 0.02 0.06 -0.40 -0.55 8.43 7.58 1zhoA1 GLY 150 HA2 0.01 0.13 0.49 -0.51 4.01 4.13 1zhoA1 GLY 150 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 1zhoA1 GLU 151 H 0.02 0.09 -0.15 -0.55 8.60 8.02 1zhoA1 GLU 151 HA 0.02 0.12 0.54 -0.75 4.29 4.21 1zhoA1 GLU 151 HB2 0.02 -0.04 0.09 -0.04 2.09 2.11 1zhoA1 GLU 151 HB3 0.02 0.08 0.15 -0.04 1.99 2.20 1zhoA1 GLU 151 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.27 1zhoA1 GLU 151 HG3 0.02 0.04 -0.22 -0.04 2.34 2.14 1zhoA1 ILE 152 H 0.01 0.38 -0.23 -0.55 8.25 7.86 1zhoA1 ILE 152 HA 0.01 0.08 0.30 -0.75 4.18 3.81 1zhoA1 ILE 152 HB -0.00 -0.00 -0.05 -0.04 1.89 1.80 1zhoA1 ILE 152 HG12 0.00 0.06 -0.15 -0.04 1.49 1.36 1zhoA1 ILE 152 HG13 0.01 0.06 -0.23 -0.04 1.21 1.01 1zhoA1 ILE 152 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.73 1zhoA1 ILE 152 HD13 -0.01 -0.03 -0.44 -0.04 0.88 0.36 1zhoA1 ILE 153 H 0.01 0.50 -0.21 -0.55 8.25 7.99 1zhoA1 ILE 153 HA 0.01 0.01 0.31 -0.75 4.18 3.76 1zhoA1 ILE 153 HB 0.01 0.02 0.07 -0.04 1.89 1.95 1zhoA1 ILE 153 HG12 0.00 -0.04 -0.07 -0.04 1.49 1.33 1zhoA1 ILE 153 HG13 0.00 0.37 0.12 -0.04 1.21 1.66 1zhoA1 ILE 153 HG23 0.01 -0.00 -0.29 -0.04 0.93 0.61 1zhoA1 ILE 153 HD13 0.01 -0.06 -0.09 -0.04 0.88 0.70 1zhoA1 ARG 154 H 0.01 0.55 -0.23 -0.55 8.46 8.24 1zhoA1 ARG 154 HA 0.01 0.12 0.37 -0.75 4.34 4.09 1zhoA1 ARG 154 HB2 0.01 0.04 0.24 -0.04 1.90 2.16 1zhoA1 ARG 154 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.69 1zhoA1 ARG 154 HG2 0.01 0.01 0.07 -0.04 1.67 1.73 1zhoA1 ARG 154 HG3 0.01 0.04 0.14 -0.04 1.67 1.82 1zhoA1 ARG 154 HD2 0.01 -0.09 -0.07 -0.04 3.22 3.03 1zhoA1 ARG 154 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1zhoA1 GLU 155 H 0.01 0.52 -0.23 -0.55 8.60 8.36 1zhoA1 GLU 155 HA 0.02 -0.00 0.34 -0.75 4.29 3.89 1zhoA1 GLU 155 HB2 0.01 0.18 0.14 -0.04 2.09 2.39 1zhoA1 GLU 155 HB3 0.02 -0.06 -0.08 -0.04 1.99 1.83 1zhoA1 GLU 155 HG2 0.02 -0.07 -0.00 -0.04 2.34 2.24 1zhoA1 GLU 155 HG3 0.02 0.30 0.05 -0.04 2.34 2.67 1zhoA1 ILE 156 H 0.01 0.52 -0.05 -0.55 8.25 8.18 1zhoA1 ILE 156 HA 0.01 0.06 0.49 -0.75 4.18 4.00 1zhoA1 ILE 156 HB 0.01 0.05 0.14 -0.04 1.89 2.05 1zhoA1 ILE 156 HG12 0.00 0.04 -0.00 -0.04 1.49 1.49 1zhoA1 ILE 156 HG13 0.01 0.15 0.05 -0.04 1.21 1.38 1zhoA1 ILE 156 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.73 1zhoA1 ILE 156 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.70 1zhoA1 LYS 157 H 0.02 0.48 -0.09 -0.55 8.42 8.28 1zhoA1 LYS 157 HA 0.02 -0.04 0.42 -0.75 4.32 3.97 1zhoA1 LYS 157 HB2 0.02 0.17 0.04 -0.04 1.87 2.05 1zhoA1 LYS 157 HB3 0.02 -0.08 0.16 -0.04 1.79 1.84 1zhoA1 LYS 157 HG2 0.02 0.17 0.13 -0.04 1.46 1.74 1zhoA1 LYS 157 HG3 0.02 0.03 -0.05 -0.04 1.46 1.41 1zhoA1 LYS 157 HD2 0.03 -0.02 0.10 -0.04 1.69 1.76 1zhoA1 LYS 157 HD3 0.03 -0.14 0.02 -0.04 1.68 1.54 1zhoA1 LYS 157 HE2 0.02 0.13 0.04 -0.04 2.99 3.13 1zhoA1 LYS 157 HE3 0.02 -0.08 0.10 -0.04 2.99 3.00 1zhoA1 ALA 158 H 0.02 0.31 -0.90 -0.55 8.40 7.28 1zhoA1 ALA 158 HA 0.02 0.09 0.78 -0.75 4.34 4.48 1zhoA1 ALA 158 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 1zhoA1 GLY 159 H 0.03 0.66 -0.04 -0.55 8.43 8.54 1zhoA1 GLY 159 HA2 0.04 0.01 0.32 -0.51 4.01 3.86 1zhoA1 GLY 159 HA3 0.05 -0.06 0.80 -0.51 4.01 4.29 1zhoA1 ARG 160 H 0.02 0.27 0.24 -0.55 8.46 8.44 1zhoA1 ARG 160 HA 0.04 0.05 0.79 -0.75 4.34 4.47 1zhoA1 ARG 160 HB2 0.03 0.06 -0.11 -0.04 1.90 1.84 1zhoA1 ARG 160 HB3 0.02 -0.06 -0.11 -0.04 1.80 1.61 1zhoA1 ARG 160 HG2 0.04 0.15 -0.06 -0.04 1.67 1.76 1zhoA1 ARG 160 HG3 0.04 -0.12 -0.32 -0.04 1.67 1.23 1zhoA1 ARG 160 HD2 0.03 -0.06 -0.16 -0.04 3.22 2.98 1zhoA1 ARG 160 HD3 0.02 -0.08 -0.16 -0.04 3.22 2.96 1zhoA1 ILE 161 H 0.06 0.55 0.38 -0.55 8.25 8.69 1zhoA1 ILE 161 HA 0.00 0.19 1.03 -0.75 4.18 4.65 1zhoA1 ILE 161 HB -0.04 0.06 0.15 -0.04 1.89 2.02 1zhoA1 ILE 161 HG12 0.05 0.03 0.06 -0.04 1.49 1.59 1zhoA1 ILE 161 HG13 0.15 -0.08 -0.20 -0.04 1.21 1.03 1zhoA1 ILE 161 HG23 -0.03 0.06 -0.14 -0.04 0.93 0.77 1zhoA1 ILE 161 HD13 -0.19 0.01 -0.10 -0.04 0.88 0.57 1zhoA1 GLU 162 H -0.00 0.16 0.25 -0.55 8.60 8.46 1zhoA1 GLU 162 HA -0.11 0.25 1.07 -0.75 4.29 4.74 1zhoA1 GLU 162 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.09 1zhoA1 GLU 162 HB3 -0.09 -0.01 0.11 -0.04 1.99 1.96 1zhoA1 GLU 162 HG2 -0.07 0.17 0.06 -0.04 2.34 2.46 1zhoA1 GLU 162 HG3 -0.03 -0.08 -0.16 -0.04 2.34 2.02 1zhoA1 PHE 163 H -0.42 0.58 0.29 -0.55 8.34 8.24 1zhoA1 PHE 163 HA -0.02 0.11 0.55 -0.75 4.62 4.50 1zhoA1 PHE 163 HB2 0.15 -0.05 -0.10 -0.04 3.15 3.10 1zhoA1 PHE 163 HB3 0.02 0.15 -0.18 -0.04 3.06 3.01 1zhoA1 PHE 163 HD2 0.02 0.03 -0.48 -0.04 7.28 6.81 1zhoA1 PHE 163 HE2 -0.18 0.01 -0.48 -0.04 7.38 6.69 1zhoA1 PHE 163 HZ -0.48 0.10 -0.29 -0.04 7.32 6.61 1zhoA1 ARG 164 H 0.10 0.29 0.17 -0.55 8.46 8.47 1zhoA1 ARG 164 HA 0.04 0.28 0.96 -0.75 4.34 4.86 1zhoA1 ARG 164 HB2 -0.04 0.00 -0.02 -0.04 1.90 1.80 1zhoA1 ARG 164 HB3 0.01 -0.05 0.09 -0.04 1.80 1.80 1zhoA1 ARG 164 HG2 0.02 0.32 -0.16 -0.04 1.67 1.80 1zhoA1 ARG 164 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1zhoA1 ARG 164 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1zhoA1 ARG 164 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 1zhoA1 ASN 165 H 0.07 0.64 0.27 -0.55 8.53 8.98 1zhoA1 ASN 165 HA -0.02 0.05 0.49 -0.75 4.76 4.52 1zhoA1 ASN 165 HB2 0.00 -0.05 0.01 -0.04 2.88 2.80 1zhoA1 ASN 165 HB3 0.04 0.00 0.12 -0.04 2.79 2.92 1zhoA1 ASN 165 HD21 0.03 -0.03 -0.18 -0.04 7.03 6.81 1zhoA1 ASN 165 HD22 0.02 0.19 -0.17 -0.04 7.74 7.75 1zhoA1 ASP 166 H -0.02 0.77 0.49 -0.55 8.40 9.09 1zhoA1 ASP 166 HA 0.04 0.26 0.89 -0.75 4.63 5.07 1zhoA1 ASP 166 HB2 0.08 -0.06 0.19 -0.04 2.71 2.88 1zhoA1 ASP 166 HB3 0.11 0.13 0.13 -0.04 2.70 3.03 1zhoA1 LYS 167 H 0.04 0.20 0.16 -0.55 8.42 8.26 1zhoA1 LYS 167 HA 0.03 0.12 0.32 -0.75 4.32 4.04 1zhoA1 LYS 167 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 1zhoA1 LYS 167 HB3 0.02 0.03 0.14 -0.04 1.79 1.95 1zhoA1 LYS 167 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.39 1zhoA1 LYS 167 HG3 0.02 0.03 -0.36 -0.04 1.46 1.11 1zhoA1 LYS 167 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1zhoA1 LYS 167 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1zhoA1 LYS 167 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1zhoA1 LYS 167 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 1zhoA1 THR 168 H 0.04 -0.02 -0.70 -0.55 8.28 7.05 1zhoA1 THR 168 HA 0.03 0.23 0.92 -0.75 4.39 4.80 1zhoA1 THR 168 HB 0.03 0.04 0.11 -0.04 4.32 4.45 1zhoA1 THR 168 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 1zhoA1 GLY 169 H 0.02 0.67 0.08 -0.55 8.43 8.66 1zhoA1 GLY 169 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1zhoA1 GLY 169 HA3 0.01 0.18 0.62 -0.51 4.01 4.31 1zhoA1 ALA 170 H 0.00 -0.00 0.12 -0.55 8.40 7.97 1zhoA1 ALA 170 HA -0.05 0.27 1.13 -0.75 4.34 4.94 1zhoA1 ALA 170 HB3 0.09 0.00 -0.07 -0.04 1.41 1.39 1zhoA1 ILE 171 H -0.19 0.68 0.35 -0.55 8.25 8.53 1zhoA1 ILE 171 HA -0.39 0.17 0.91 -0.75 4.18 4.12 1zhoA1 ILE 171 HB -0.06 -0.04 -0.17 -0.04 1.89 1.58 1zhoA1 ILE 171 HG12 0.19 0.05 -0.27 -0.04 1.49 1.42 1zhoA1 ILE 171 HG13 0.06 0.05 -0.18 -0.04 1.21 1.10 1zhoA1 ILE 171 HG23 -0.10 0.06 -0.03 -0.04 0.93 0.82 1zhoA1 ILE 171 HD13 0.25 -0.01 -0.30 -0.04 0.88 0.78 1zhoA1 HIS 172 H -0.16 0.29 0.21 -0.55 8.41 8.21 1zhoA1 HIS 172 HA -0.09 0.37 1.14 -0.75 4.63 5.29 1zhoA1 HIS 172 HB2 -0.13 0.03 -0.12 -0.04 3.26 3.00 1zhoA1 HIS 172 HB3 -0.59 0.03 -0.01 -0.04 3.20 2.59 1zhoA1 HIS 172 HD2 0.03 0.07 -0.03 -0.04 6.97 6.99 1zhoA1 HIS 172 HE1 0.12 -0.02 -0.20 -0.04 7.75 7.60 1zhoA1 ALA 173 H -0.23 0.44 0.31 -0.55 8.40 8.37 1zhoA1 ALA 173 HA -0.18 0.12 0.59 -0.75 4.34 4.11 1zhoA1 ALA 173 HB3 -0.82 0.04 -0.04 -0.04 1.41 0.55 1zhoA1 PRO 174 HA -0.14 0.24 0.84 -0.51 4.44 4.87 1zhoA1 PRO 174 HB2 -0.10 0.01 0.11 -0.04 2.28 2.26 1zhoA1 PRO 174 HB3 -0.08 -0.00 0.10 -0.04 2.02 1.99 1zhoA1 PRO 174 HG2 -0.10 0.03 0.14 -0.04 2.03 2.06 1zhoA1 PRO 174 HG3 -0.07 0.04 0.10 -0.04 2.03 2.06 1zhoA1 PRO 174 HD2 -0.16 0.15 0.30 -0.04 3.68 3.94 1zhoA1 PRO 174 HD3 -0.10 0.11 0.17 -0.04 3.65 3.78 1zhoA1 VAL 175 H -0.13 0.47 0.13 -0.55 8.24 8.16 1zhoA1 VAL 175 HA -0.10 0.27 0.93 -0.75 4.13 4.47 1zhoA1 VAL 175 HB -0.00 -0.01 -0.09 -0.04 2.12 1.97 1zhoA1 VAL 175 HG13 -0.10 0.02 -0.31 -0.04 0.97 0.54 1zhoA1 VAL 175 HG23 -0.05 -0.02 -0.31 -0.04 0.95 0.53 1zhoA1 GLY 176 H -0.20 0.24 0.15 -0.55 8.43 8.08 1zhoA1 GLY 176 HA2 -0.60 0.09 0.27 -0.51 4.01 3.26 1zhoA1 GLY 176 HA3 -0.76 0.13 0.67 -0.51 4.01 3.54 1zhoA1 LYS 177 H -2.00 0.19 0.16 -0.55 8.42 6.21 1zhoA1 LYS 177 HA -0.26 0.22 1.06 -0.75 4.32 4.60 1zhoA1 LYS 177 HB2 -0.10 -0.05 0.09 -0.04 1.87 1.77 1zhoA1 LYS 177 HB3 -0.03 -0.17 0.07 -0.04 1.79 1.61 1zhoA1 LYS 177 HG2 -0.10 0.20 -0.15 -0.04 1.46 1.37 1zhoA1 LYS 177 HG3 0.04 0.05 0.02 -0.04 1.46 1.54 1zhoA1 LYS 177 HD2 -0.05 0.03 -0.09 -0.04 1.69 1.55 1zhoA1 LYS 177 HD3 -0.11 -0.03 0.10 -0.04 1.68 1.60 1zhoA1 LYS 177 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1zhoA1 LYS 177 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1zhoA1 ALA 178 H -0.13 0.84 0.22 -0.55 8.40 8.77 1zhoA1 ALA 178 HA -0.09 0.06 0.28 -0.75 4.34 3.83 1zhoA1 ALA 178 HB3 -0.10 -0.00 0.07 -0.04 1.41 1.34 1zhoA1 SER 179 H 0.02 -0.02 -0.42 -0.55 8.46 7.49 1zhoA1 SER 179 HA 0.03 0.14 0.59 -0.75 4.49 4.49 1zhoA1 SER 179 HB2 0.05 -0.01 0.06 -0.04 3.95 4.01 1zhoA1 SER 179 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 1zhoA1 PHE 180 H 0.34 0.17 -0.22 -0.55 8.34 8.07 1zhoA1 PHE 180 HA -0.04 -0.01 0.34 -0.75 4.62 4.15 1zhoA1 PHE 180 HB2 -0.04 0.24 0.08 -0.04 3.15 3.39 1zhoA1 PHE 180 HB3 -0.05 -0.00 -0.04 -0.04 3.06 2.92 1zhoA1 PHE 180 HD2 -0.01 -0.07 -0.03 -0.04 7.28 7.13 1zhoA1 PHE 180 HE2 0.03 0.11 -0.07 -0.04 7.38 7.42 1zhoA1 PHE 180 HZ 0.03 -0.13 -0.41 -0.04 7.32 6.77 1zhoA1 PRO 181 HA -0.03 0.19 0.53 -0.51 4.44 4.61 1zhoA1 PRO 181 HB2 -0.10 -0.22 0.11 -0.04 2.28 2.02 1zhoA1 PRO 181 HB3 -0.06 0.05 0.14 -0.04 2.02 2.11 1zhoA1 PRO 181 HG2 -0.13 0.02 0.11 -0.04 2.03 1.98 1zhoA1 PRO 181 HG3 -0.07 0.13 0.09 -0.04 2.03 2.14 1zhoA1 PRO 181 HD2 -0.22 0.01 0.23 -0.04 3.68 3.67 1zhoA1 PRO 181 HD3 -0.17 0.16 0.22 -0.04 3.65 3.81 1zhoA1 PRO 182 HA -0.16 0.26 0.41 -0.51 4.44 4.44 1zhoA1 PRO 182 HB2 -0.37 -0.12 0.08 -0.04 2.28 1.83 1zhoA1 PRO 182 HB3 -0.99 0.07 -0.11 -0.04 2.02 0.95 1zhoA1 PRO 182 HG2 -0.15 0.00 0.11 -0.04 2.03 1.95 1zhoA1 PRO 182 HG3 -0.19 0.18 0.15 -0.04 2.03 2.13 1zhoA1 PRO 182 HD2 -0.07 0.00 0.22 -0.04 3.68 3.79 1zhoA1 PRO 182 HD3 -0.06 0.24 0.28 -0.04 3.65 4.07 1zhoA1 GLU 183 H -0.09 0.12 -0.14 -0.55 8.60 7.94 1zhoA1 GLU 183 HA -0.01 0.08 0.47 -0.75 4.29 4.08 1zhoA1 GLU 183 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 1zhoA1 GLU 183 HB3 -0.03 0.05 -0.12 -0.04 1.99 1.86 1zhoA1 GLU 183 HG2 0.04 -0.01 0.03 -0.04 2.34 2.36 1zhoA1 GLU 183 HG3 0.04 0.02 -0.00 -0.04 2.34 2.36 1zhoA1 LYS 184 H -0.10 0.15 -0.18 -0.55 8.42 7.73 1zhoA1 LYS 184 HA -0.37 0.03 0.51 -0.75 4.32 3.74 1zhoA1 LYS 184 HB2 -0.14 0.15 0.16 -0.04 1.87 2.00 1zhoA1 LYS 184 HB3 -0.24 0.07 -0.00 -0.04 1.79 1.57 1zhoA1 LYS 184 HG2 -0.85 -0.02 0.06 -0.04 1.46 0.61 1zhoA1 LYS 184 HG3 -0.31 -0.05 0.08 -0.04 1.46 1.14 1zhoA1 LYS 184 HD2 -0.40 0.01 0.08 -0.04 1.69 1.33 1zhoA1 LYS 184 HD3 -0.53 0.07 0.06 -0.04 1.68 1.23 1zhoA1 LYS 184 HE2 -0.41 -0.01 0.02 -0.04 2.99 2.55 1zhoA1 LYS 184 HE3 -0.23 -0.03 0.03 -0.04 2.99 2.72 1zhoA1 LEU 185 H 0.08 0.50 -0.24 -0.55 8.37 8.17 1zhoA1 LEU 185 HA 0.18 0.12 0.36 -0.75 4.35 4.24 1zhoA1 LEU 185 HB2 0.01 0.25 0.12 -0.04 1.64 1.99 1zhoA1 LEU 185 HB3 0.01 -0.06 -0.10 -0.04 1.64 1.44 1zhoA1 LEU 185 HG 0.14 0.03 -0.15 -0.04 1.64 1.62 1zhoA1 LEU 185 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 1zhoA1 LEU 185 HD23 -0.17 0.04 -0.12 -0.04 0.89 0.60 1zhoA1 ALA 186 H 0.03 0.34 -0.20 -0.55 8.40 8.03 1zhoA1 ALA 186 HA 0.04 0.02 0.35 -0.75 4.34 4.00 1zhoA1 ALA 186 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 1zhoA1 ASP 187 H 0.12 0.62 -0.09 -0.55 8.40 8.50 1zhoA1 ASP 187 HA 0.09 -0.03 0.48 -0.75 4.63 4.43 1zhoA1 ASP 187 HB2 0.44 0.16 0.19 -0.04 2.71 3.47 1zhoA1 ASP 187 HB3 0.14 -0.04 0.04 -0.04 2.70 2.80 1zhoA1 ASN 188 H 0.20 0.55 -0.21 -0.55 8.53 8.52 1zhoA1 ASN 188 HA 0.08 -0.05 0.52 -0.75 4.76 4.55 1zhoA1 ASN 188 HB2 0.17 0.12 0.30 -0.04 2.88 3.43 1zhoA1 ASN 188 HB3 0.08 0.08 0.12 -0.04 2.79 3.03 1zhoA1 ASN 188 HD21 0.30 0.16 -0.14 -0.04 7.03 7.31 1zhoA1 ASN 188 HD22 0.13 0.57 0.06 -0.04 7.74 8.46 1zhoA1 ILE 189 H 0.08 0.50 -0.07 -0.55 8.25 8.21 1zhoA1 ILE 189 HA 0.10 0.05 0.44 -0.75 4.18 4.01 1zhoA1 ILE 189 HB 0.04 0.04 0.12 -0.04 1.89 2.05 1zhoA1 ILE 189 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.36 1zhoA1 ILE 189 HG13 0.04 0.26 -0.07 -0.04 1.21 1.40 1zhoA1 ILE 189 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.73 1zhoA1 ILE 189 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 1zhoA1 ARG 190 H 0.05 0.56 -0.09 -0.55 8.46 8.43 1zhoA1 ARG 190 HA -0.01 0.03 0.51 -0.75 4.34 4.11 1zhoA1 ARG 190 HB2 0.03 0.13 0.12 -0.04 1.90 2.15 1zhoA1 ARG 190 HB3 0.02 -0.06 0.06 -0.04 1.80 1.77 1zhoA1 ARG 190 HG2 0.01 -0.10 0.04 -0.04 1.67 1.58 1zhoA1 ARG 190 HG3 0.04 0.33 0.11 -0.04 1.67 2.11 1zhoA1 ARG 190 HD2 0.04 0.02 -0.02 -0.04 3.22 3.23 1zhoA1 ARG 190 HD3 0.03 -0.06 0.01 -0.04 3.22 3.16 1zhoA1 ALA 191 H 0.05 0.42 -0.25 -0.55 8.40 8.08 1zhoA1 ALA 191 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 1zhoA1 ALA 191 HB3 0.05 0.08 0.14 -0.04 1.41 1.64 1zhoA1 PHE 192 H 0.16 0.49 -0.16 -0.55 8.34 8.27 1zhoA1 PHE 192 HA -0.13 0.04 0.31 -0.75 4.62 4.08 1zhoA1 PHE 192 HB2 -0.07 0.07 -0.00 -0.04 3.15 3.11 1zhoA1 PHE 192 HB3 -0.08 0.08 0.06 -0.04 3.06 3.08 1zhoA1 PHE 192 HD2 -0.25 -0.01 -0.12 -0.04 7.28 6.86 1zhoA1 PHE 192 HE2 -0.41 0.02 -0.22 -0.04 7.38 6.72 1zhoA1 PHE 192 HZ -0.17 -0.04 -0.34 -0.04 7.32 6.73 1zhoA1 ILE 193 H -0.09 0.44 -0.25 -0.55 8.25 7.81 1zhoA1 ILE 193 HA -0.50 -0.01 0.34 -0.75 4.18 3.26 1zhoA1 ILE 193 HB -0.11 0.10 0.19 -0.04 1.89 2.03 1zhoA1 ILE 193 HG12 -0.24 -0.07 -0.01 -0.04 1.49 1.12 1zhoA1 ILE 193 HG13 -0.12 0.20 0.08 -0.04 1.21 1.34 1zhoA1 ILE 193 HG23 -0.19 -0.01 -0.08 -0.04 0.93 0.60 1zhoA1 ILE 193 HD13 -0.10 -0.05 -0.05 -0.04 0.88 0.65 1zhoA1 ARG 194 H -0.06 0.72 -0.14 -0.55 8.46 8.43 1zhoA1 ARG 194 HA -0.01 -0.05 0.41 -0.75 4.34 3.94 1zhoA1 ARG 194 HB2 0.01 0.15 0.13 -0.04 1.90 2.15 1zhoA1 ARG 194 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 1zhoA1 ARG 194 HG2 0.02 -0.08 0.02 -0.04 1.67 1.59 1zhoA1 ARG 194 HG3 -0.00 0.16 0.08 -0.04 1.67 1.86 1zhoA1 ARG 194 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 1zhoA1 ARG 194 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.14 1zhoA1 ALA 195 H -0.06 0.48 -0.33 -0.55 8.40 7.94 1zhoA1 ALA 195 HA 0.13 -0.02 0.33 -0.75 4.34 4.03 1zhoA1 ALA 195 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.37 1zhoA1 LEU 196 H -0.37 0.51 -0.21 -0.55 8.37 7.75 1zhoA1 LEU 196 HA -0.09 0.03 0.22 -0.75 4.35 3.75 1zhoA1 LEU 196 HB2 -0.29 0.14 0.09 -0.04 1.64 1.53 1zhoA1 LEU 196 HB3 -0.15 -0.07 -0.14 -0.04 1.64 1.25 1zhoA1 LEU 196 HG -1.13 0.16 -0.10 -0.04 1.64 0.52 1zhoA1 LEU 196 HD13 -0.73 -0.03 -0.15 -0.04 0.93 -0.01 1zhoA1 LEU 196 HD23 -0.33 -0.02 -0.19 -0.04 0.89 0.31 1zhoA1 GLU 197 H 0.06 0.47 -0.17 -0.55 8.60 8.41 1zhoA1 GLU 197 HA 0.22 0.00 0.39 -0.75 4.29 4.15 1zhoA1 GLU 197 HB2 0.06 0.10 0.07 -0.04 2.09 2.29 1zhoA1 GLU 197 HB3 0.07 -0.07 0.05 -0.04 1.99 2.01 1zhoA1 GLU 197 HG2 0.25 -0.10 -0.00 -0.04 2.34 2.45 1zhoA1 GLU 197 HG3 0.06 0.30 0.06 -0.04 2.34 2.72 1zhoA1 ALA 198 H 0.11 0.54 -0.29 -0.55 8.40 8.20 1zhoA1 ALA 198 HA -0.02 -0.00 0.50 -0.75 4.34 4.07 1zhoA1 ALA 198 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 1zhoA1 HIS 199 H 0.19 0.33 -0.86 -0.55 8.41 7.52 1zhoA1 HIS 199 HA 0.04 0.11 0.76 -0.75 4.63 4.79 1zhoA1 HIS 199 HB2 0.23 0.13 0.01 -0.04 3.26 3.59 1zhoA1 HIS 199 HB3 0.18 -0.14 0.12 -0.04 3.20 3.31 1zhoA1 HIS 199 HD2 0.09 0.05 0.06 -0.04 6.97 7.12 1zhoA1 HIS 199 HE1 0.21 -0.03 -0.01 -0.04 7.75 7.88 1zhoA1 LYS 200 H -0.19 0.33 -0.17 -0.55 8.42 7.84 1zhoA1 LYS 200 HA -0.79 0.03 0.47 -0.75 4.32 3.28 1zhoA1 LYS 200 HB2 -1.26 -0.08 0.15 -0.04 1.87 0.65 1zhoA1 LYS 200 HB3 -0.39 0.00 0.16 -0.04 1.79 1.51 1zhoA1 LYS 200 HG2 -0.31 0.26 -0.23 -0.04 1.46 1.14 1zhoA1 LYS 200 HG3 -0.76 -0.04 0.03 -0.04 1.46 0.66 1zhoA1 LYS 200 HD2 -0.38 -0.13 0.04 -0.04 1.69 1.18 1zhoA1 LYS 200 HD3 -0.23 -0.04 0.01 -0.04 1.68 1.37 1zhoA1 LYS 200 HE2 -0.11 0.12 -0.01 -0.04 2.99 2.95 1zhoA1 LYS 200 HE3 -0.09 0.05 -0.05 -0.04 2.99 2.85 1zhoA1 PRO 201 HA -0.02 0.08 0.43 -0.51 4.44 4.42 1zhoA1 PRO 201 HB2 0.02 -0.17 -0.00 -0.04 2.28 2.09 1zhoA1 PRO 201 HB3 0.02 0.22 0.22 -0.04 2.02 2.44 1zhoA1 PRO 201 HG2 0.10 0.06 -0.02 -0.04 2.03 2.13 1zhoA1 PRO 201 HG3 0.08 0.15 -0.19 -0.04 2.03 2.03 1zhoA1 PRO 201 HD2 0.02 0.03 0.16 -0.04 3.68 3.85 1zhoA1 PRO 201 HD3 0.09 0.23 0.23 -0.04 3.65 4.17 1zhoA1 GLU 202 H -0.02 0.13 0.17 -0.55 8.60 8.34 1zhoA1 GLU 202 HA -0.04 0.14 0.47 -0.75 4.29 4.10 1zhoA1 GLU 202 HB2 -0.01 -0.04 0.23 -0.04 2.09 2.23 1zhoA1 GLU 202 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 1zhoA1 GLU 202 HG2 -0.02 0.05 0.08 -0.04 2.34 2.41 1zhoA1 GLU 202 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1zhoA1 GLY 203 H -0.00 0.07 0.01 -0.55 8.43 7.96 1zhoA1 GLY 203 HA2 -0.00 0.09 0.33 -0.51 4.01 3.91 1zhoA1 GLY 203 HA3 0.01 -0.07 0.26 -0.51 4.01 3.70 1zhoA1 ALA 204 H -0.01 0.14 -1.10 -0.55 8.40 6.88 1zhoA1 ALA 204 HA 0.04 -0.10 0.38 -0.75 4.34 3.91 1zhoA1 ALA 204 HB3 0.02 0.07 0.02 -0.04 1.41 1.48 1zhoA1 LYS 205 H 0.05 0.10 0.15 -0.55 8.42 8.17 1zhoA1 LYS 205 HA 0.02 0.17 1.05 -0.75 4.32 4.81 1zhoA1 LYS 205 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1zhoA1 LYS 205 HB3 0.02 -0.07 -0.03 -0.04 1.79 1.68 1zhoA1 LYS 205 HG2 0.02 0.26 -0.11 -0.04 1.46 1.58 1zhoA1 LYS 205 HG3 0.02 -0.09 -0.02 -0.04 1.46 1.32 1zhoA1 LYS 205 HD2 0.01 -0.10 0.00 -0.04 1.69 1.56 1zhoA1 LYS 205 HD3 0.01 0.17 -0.03 -0.04 1.68 1.80 1zhoA1 LYS 205 HE2 0.01 0.12 -0.09 -0.04 2.99 2.99 1zhoA1 LYS 205 HE3 0.01 -0.09 -0.03 -0.04 2.99 2.84 1zhoA1 GLY 206 H 0.03 0.08 0.11 -0.55 8.43 8.11 1zhoA1 GLY 206 HA2 0.03 -0.04 0.32 -0.51 4.01 3.80 1zhoA1 GLY 206 HA3 0.04 0.10 0.46 -0.51 4.01 4.09 1zhoA1 THR 207 H 0.04 0.07 0.12 -0.55 8.28 7.96 1zhoA1 THR 207 HA 0.08 -0.02 0.40 -0.75 4.39 4.09 1zhoA1 THR 207 HB 0.04 0.03 0.09 -0.04 4.32 4.44 1zhoA1 THR 207 HG23 0.05 -0.01 -0.29 -0.04 1.22 0.93 1zhoA1 PHE 208 H 0.22 0.08 0.18 -0.55 8.34 8.27 1zhoA1 PHE 208 HA 0.01 0.16 0.45 -0.75 4.62 4.49 1zhoA1 PHE 208 HB2 0.01 0.10 0.15 -0.04 3.15 3.37 1zhoA1 PHE 208 HB3 0.01 -0.15 0.18 -0.04 3.06 3.06 1zhoA1 PHE 208 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.22 1zhoA1 PHE 208 HE2 -0.01 -0.02 -0.43 -0.04 7.38 6.88 1zhoA1 PHE 208 HZ 0.02 0.12 -0.24 -0.04 7.32 7.18 1zhoA1 LEU 209 H 0.09 0.08 -0.02 -0.55 8.37 7.97 1zhoA1 LEU 209 HA -0.31 0.21 0.66 -0.75 4.35 4.16 1zhoA1 LEU 209 HB2 -0.04 -0.05 0.15 -0.04 1.64 1.66 1zhoA1 LEU 209 HB3 -0.15 0.04 0.00 -0.04 1.64 1.49 1zhoA1 LEU 209 HG 0.05 -0.06 -0.00 -0.04 1.64 1.60 1zhoA1 LEU 209 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 1zhoA1 LEU 209 HD23 -0.52 0.02 -0.16 -0.04 0.89 0.19 1zhoA1 ARG 210 H -0.08 0.53 0.15 -0.55 8.46 8.51 1zhoA1 ARG 210 HA 0.00 -0.05 0.25 -0.75 4.34 3.78 1zhoA1 ARG 210 HB2 -0.01 0.05 0.03 -0.04 1.90 1.93 1zhoA1 ARG 210 HB3 0.01 -0.09 0.02 -0.04 1.80 1.70 1zhoA1 ARG 210 HG2 0.02 -0.03 0.01 -0.04 1.67 1.62 1zhoA1 ARG 210 HG3 -0.01 0.14 -0.07 -0.04 1.67 1.69 1zhoA1 ARG 210 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.07 1zhoA1 ARG 210 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.09 1zhoA1 SER 211 H -0.04 0.36 -0.11 -0.55 8.46 8.13 1zhoA1 SER 211 HA -0.07 0.11 0.48 -0.75 4.49 4.26 1zhoA1 SER 211 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 1zhoA1 SER 211 HB3 0.04 0.14 -0.14 -0.04 3.93 3.93 1zhoA1 VAL 212 H -0.21 0.30 0.24 -0.55 8.24 8.02 1zhoA1 VAL 212 HA 0.05 0.31 0.98 -0.75 4.13 4.71 1zhoA1 VAL 212 HB -0.11 0.01 0.01 -0.04 2.12 1.99 1zhoA1 VAL 212 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1zhoA1 VAL 212 HG23 -0.13 -0.02 -0.24 -0.04 0.95 0.52 1zhoA1 TYR 213 H 0.27 0.53 0.36 -0.55 8.29 8.90 1zhoA1 TYR 213 HA 0.03 0.23 1.23 -0.75 4.56 5.30 1zhoA1 TYR 213 HB2 0.09 -0.03 0.01 -0.04 3.06 3.08 1zhoA1 TYR 213 HB3 0.03 0.03 -0.02 -0.04 2.98 2.98 1zhoA1 TYR 213 HD2 0.02 0.02 -0.34 -0.04 7.15 6.81 1zhoA1 TYR 213 HE2 0.01 0.00 -0.12 -0.04 6.85 6.70 1zhoA1 VAL 214 H 0.17 0.49 0.34 -0.55 8.24 8.68 1zhoA1 VAL 214 HA 0.11 0.38 1.05 -0.75 4.13 4.91 1zhoA1 VAL 214 HB 0.00 -0.04 0.06 -0.04 2.12 2.11 1zhoA1 VAL 214 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1zhoA1 VAL 214 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 1zhoA1 THR 215 H 0.06 0.50 0.35 -0.55 8.28 8.64 1zhoA1 THR 215 HA -0.01 0.10 0.48 -0.75 4.39 4.20 1zhoA1 THR 215 HB 0.02 -0.07 -0.09 -0.04 4.32 4.14 1zhoA1 THR 215 HG23 0.13 -0.03 -0.32 -0.04 1.22 0.96 1zhoA1 THR 216 H -0.02 0.38 0.05 -0.55 8.28 8.14 1zhoA1 THR 216 HA -0.05 0.33 0.87 -0.75 4.39 4.79 1zhoA1 THR 216 HB -0.10 -0.15 0.05 -0.04 4.32 4.08 1zhoA1 THR 216 HG23 -0.07 -0.00 -0.27 -0.04 1.22 0.83 1zhoA1 THR 217 H -0.06 0.09 0.18 -0.55 8.28 7.95 1zhoA1 THR 217 HA 0.03 0.11 0.32 -0.75 4.39 4.09 1zhoA1 THR 217 HB -0.02 -0.03 0.16 -0.04 4.32 4.40 1zhoA1 THR 217 HG23 0.22 0.01 0.06 -0.04 1.22 1.48 1zhoA1 GLY 219 HA2 0.01 -0.09 0.24 -0.51 4.01 3.66 1zhoA1 GLY 219 HA3 -0.04 -0.01 0.18 -0.51 4.01 3.63 1zhoA1 PRO 220 HA 0.05 0.09 0.49 -0.51 4.44 4.56 1zhoA1 PRO 220 HB2 -0.12 -0.06 0.18 -0.04 2.28 2.23 1zhoA1 PRO 220 HB3 -0.38 -0.01 0.07 -0.04 2.02 1.66 1zhoA1 PRO 220 HG2 -0.15 0.05 -0.14 -0.04 2.03 1.75 1zhoA1 PRO 220 HG3 -0.28 0.06 -0.14 -0.04 2.03 1.63 1zhoA1 PRO 220 HD2 -0.14 0.11 0.14 -0.04 3.68 3.75 1zhoA1 PRO 220 HD3 -0.35 0.06 0.11 -0.04 3.65 3.43 1zhoA1 SER 221 H -0.04 0.16 0.15 -0.55 8.46 8.19 1zhoA1 SER 221 HA -0.01 0.35 1.02 -0.75 4.49 5.10 1zhoA1 SER 221 HB2 0.02 0.02 -0.02 -0.04 3.95 3.92 1zhoA1 SER 221 HB3 -0.09 -0.00 -0.25 -0.04 3.93 3.55 1zhoA1 VAL 222 H 0.08 0.62 0.30 -0.55 8.24 8.69 1zhoA1 VAL 222 HA 0.04 0.16 0.87 -0.75 4.13 4.44 1zhoA1 VAL 222 HB -0.41 0.02 0.01 -0.04 2.12 1.69 1zhoA1 VAL 222 HG13 -0.37 -0.00 -0.22 -0.04 0.97 0.34 1zhoA1 VAL 222 HG23 -0.14 0.00 -0.01 -0.04 0.95 0.76 1zhoA1 ARG 223 H 0.09 0.22 0.17 -0.55 8.46 8.38 1zhoA1 ARG 223 HA -0.65 0.14 0.74 -0.75 4.34 3.82 1zhoA1 ARG 223 HB2 -0.20 -0.00 0.13 -0.04 1.90 1.79 1zhoA1 ARG 223 HB3 -0.10 -0.00 0.11 -0.04 1.80 1.76 1zhoA1 ARG 223 HG2 -0.42 0.14 0.14 -0.04 1.67 1.50 1zhoA1 ARG 223 HG3 -1.16 -0.05 0.06 -0.04 1.67 0.48 1zhoA1 ARG 223 HD2 -0.13 -0.01 0.02 -0.04 3.22 3.05 1zhoA1 ARG 223 HD3 -0.10 -0.00 -0.04 -0.04 3.22 3.04 1zhoA1 ILE 224 H -0.20 0.58 0.36 -0.55 8.25 8.44 1zhoA1 ILE 224 HA 0.02 0.38 1.05 -0.75 4.18 4.87 1zhoA1 ILE 224 HB -0.00 -0.12 -0.21 -0.04 1.89 1.52 1zhoA1 ILE 224 HG12 -0.05 0.07 -0.26 -0.04 1.49 1.21 1zhoA1 ILE 224 HG13 -0.07 -0.04 -0.47 -0.04 1.21 0.59 1zhoA1 ILE 224 HG23 0.02 0.02 -0.36 -0.04 0.93 0.56 1zhoA1 ILE 224 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.57 1zhoA1 ASN 225 H -0.00 0.27 0.13 -0.55 8.53 8.38 1zhoA1 ASN 225 HA -0.03 0.21 0.71 -0.75 4.76 4.89 1zhoA1 ASN 225 HB2 0.00 0.08 -0.01 -0.04 2.88 2.91 1zhoA1 ASN 225 HB3 0.01 -0.14 0.07 -0.04 2.79 2.69 1zhoA1 ASN 225 HD21 0.08 0.09 -0.03 -0.04 7.03 7.12 1zhoA1 ASN 225 HD22 0.04 -0.06 -0.14 -0.04 7.74 7.53 1zhoA1 PRO 226 HA -0.18 0.07 0.33 -0.51 4.44 4.15 1zhoA1 PRO 226 HB2 -0.66 0.01 -0.01 -0.04 2.28 1.57 1zhoA1 PRO 226 HB3 -0.31 0.04 0.04 -0.04 2.02 1.75 1zhoA1 PRO 226 HG2 -0.12 0.11 0.01 -0.04 2.03 1.99 1zhoA1 PRO 226 HG3 -0.14 0.04 -0.04 -0.04 2.03 1.84 1zhoA1 PRO 226 HD2 -0.05 0.06 0.18 -0.04 3.68 3.83 1zhoA1 PRO 226 HD3 -0.08 0.42 0.29 -0.04 3.65 4.24 1zhoA1 HIS 227 H -0.08 0.11 -0.49 -0.55 8.41 7.41 1zhoA1 HIS 227 HA -0.00 0.21 0.93 -0.75 4.63 5.02 1zhoA1 HIS 227 HB2 -0.00 -0.00 0.14 -0.04 3.26 3.36 1zhoA1 HIS 227 HB3 0.00 0.02 0.08 -0.04 3.20 3.25 1zhoA1 HIS 227 HD2 0.00 0.03 -0.08 -0.04 6.97 6.88 1zhoA1 HIS 227 HE1 0.01 0.03 -0.04 -0.04 7.75 7.70 1zhoA1 SER 228 H -0.00 0.32 -0.25 -0.55 8.46 7.98 1zhoA1 SER 228 HA 0.04 0.20 0.52 -0.75 4.49 4.50 1zhoA1 SER 228 HB2 0.02 -0.09 0.15 -0.04 3.95 3.99 1zhoA1 SER 228 HB3 0.03 -0.04 0.14 -0.04 3.93 4.02