============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 2 0.840 30.448 83.764 80.844 -99.200 -91.000 PHE 42 1.000 35.377 70.599 73.386 -99.200 -91.000 TYR 49 0.840 36.614 65.959 65.915 -99.200 -91.000 TYR 100 0.840 34.890 89.358 31.684 -99.200 -91.000 TYR 105 0.840 38.944 105.555 27.657 -99.200 -91.000 TYR 121 0.840 39.080 89.696 13.050 -99.200 -91.000 PHE 171 1.000 43.459 92.620 -11.091 -99.200 -91.000 PHE 185 1.000 37.063 97.269 -23.270 -99.200 -91.000 PHE 195 1.000 29.716 82.225 -12.711 -99.200 -91.000 TYR 224 0.840 28.443 99.939 28.538 -99.200 -91.000 PHE 259 1.000 45.122 81.247 27.607 -99.200 -91.000 HIS 287 0.900 29.205 61.417 40.000 -99.200 -91.000 HIS 307 0.900 39.954 56.186 15.566 -99.200 -91.000 PHE 322 1.000 34.562 51.902 22.377 -99.200 -91.000 HIS 328 0.900 41.602 47.772 18.202 -99.200 -91.000 PHE 341 1.000 42.503 37.855 30.464 -99.200 -91.000 HIS 352 0.900 40.485 34.977 37.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hkzM1 PRO 11 HA -0.11 -0.02 0.18 -0.51 4.44 3.99 3hkzM1 PRO 11 HB2 -0.15 -0.01 -0.05 -0.04 2.28 2.03 3hkzM1 PRO 11 HB3 -0.12 0.04 0.06 -0.04 2.02 1.96 3hkzM1 PRO 11 HG2 -0.54 -0.01 0.02 -0.04 2.03 1.45 3hkzM1 PRO 11 HG3 -0.20 0.04 0.02 -0.04 2.03 1.85 3hkzM1 PRO 11 HD2 -0.43 0.02 0.06 -0.04 3.68 3.28 3hkzM1 PRO 11 HD3 -0.19 0.06 0.05 -0.04 3.65 3.53 3hkzM1 TYR 12 H -0.60 0.27 0.08 -0.55 8.29 7.49 3hkzM1 TYR 12 HA 0.01 0.08 0.48 -0.75 4.56 4.38 3hkzM1 TYR 12 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 3hkzM1 TYR 12 HB3 0.01 0.01 0.20 -0.04 2.98 3.16 3hkzM1 TYR 12 HD2 0.01 0.01 0.02 -0.04 7.15 7.14 3hkzM1 TYR 12 HE2 0.00 0.01 0.01 -0.04 6.85 6.84 3hkzM1 LEU 13 H 0.01 0.26 -1.24 -0.55 8.37 6.85 3hkzM1 LEU 13 HA 0.07 0.09 0.69 -0.75 4.35 4.45 3hkzM1 LEU 13 HB2 0.02 0.07 -0.06 -0.04 1.64 1.62 3hkzM1 LEU 13 HB3 0.06 -0.02 0.11 -0.04 1.64 1.74 3hkzM1 LEU 13 HG 0.13 -0.01 -0.87 -0.04 1.64 0.85 3hkzM1 LEU 13 HD13 0.04 0.02 -0.06 -0.04 0.93 0.89 3hkzM1 LEU 13 HD23 0.09 0.02 -0.01 -0.04 0.89 0.95 3hkzM1 GLU 14 H 0.02 0.35 0.09 -0.55 8.60 8.51 3hkzM1 GLU 14 HA -0.01 0.12 0.39 -0.75 4.29 4.04 3hkzM1 GLU 14 HB2 0.01 -0.00 0.17 -0.04 2.09 2.23 3hkzM1 GLU 14 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 3hkzM1 GLU 14 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 3hkzM1 GLU 14 HG3 -0.03 -0.03 0.14 -0.04 2.34 2.39 3hkzM1 GLU 15 H 0.03 0.10 -0.07 -0.55 8.60 8.11 3hkzM1 GLU 15 HA 0.02 0.12 0.51 -0.75 4.29 4.19 3hkzM1 GLU 15 HB2 0.03 0.06 0.10 -0.04 2.09 2.24 3hkzM1 GLU 15 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 3hkzM1 GLU 15 HG2 0.04 -0.05 -0.23 -0.04 2.34 2.06 3hkzM1 GLU 15 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 3hkzM1 LYS 16 H 0.06 0.14 -0.07 -0.55 8.42 7.99 3hkzM1 LYS 16 HA 0.07 0.01 0.32 -0.75 4.32 3.96 3hkzM1 LYS 16 HB2 0.06 0.14 0.02 -0.04 1.87 2.05 3hkzM1 LYS 16 HB3 0.10 0.02 0.02 -0.04 1.79 1.89 3hkzM1 LYS 16 HG2 0.30 0.03 0.05 -0.04 1.46 1.81 3hkzM1 LYS 16 HG3 0.12 -0.11 0.09 -0.04 1.46 1.53 3hkzM1 LYS 16 HD2 0.11 0.04 0.08 -0.04 1.69 1.88 3hkzM1 LYS 16 HD3 0.21 0.02 0.05 -0.04 1.68 1.93 3hkzM1 LYS 16 HE2 0.10 -0.00 0.06 -0.04 2.99 3.10 3hkzM1 LYS 16 HE3 0.09 -0.11 0.08 -0.04 2.99 3.01 3hkzM1 VAL 17 H -0.01 0.28 -0.60 -0.55 8.24 7.36 3hkzM1 VAL 17 HA -0.09 0.01 0.23 -0.75 4.13 3.53 3hkzM1 VAL 17 HB -0.03 0.07 0.07 -0.04 2.12 2.19 3hkzM1 VAL 17 HG13 -0.02 0.07 0.01 -0.04 0.97 0.98 3hkzM1 VAL 17 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 3hkzM1 LYS 18 H -0.01 0.47 -0.03 -0.55 8.42 8.29 3hkzM1 LYS 18 HA -0.02 0.15 0.94 -0.75 4.32 4.64 3hkzM1 LYS 18 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 3hkzM1 LYS 18 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.82 3hkzM1 LYS 18 HG2 -0.00 0.00 0.09 -0.04 1.46 1.50 3hkzM1 LYS 18 HG3 -0.00 0.24 0.35 -0.04 1.46 2.00 3hkzM1 LYS 18 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 3hkzM1 LYS 18 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 3hkzM1 LYS 18 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3hkzM1 LYS 18 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 3hkzM1 GLN 19 H 0.01 0.48 0.05 -0.55 8.47 8.46 3hkzM1 GLN 19 HA 0.01 0.06 0.23 -0.75 4.36 3.91 3hkzM1 GLN 19 HB2 0.03 -0.03 -0.00 -0.04 2.15 2.11 3hkzM1 GLN 19 HB3 0.05 -0.04 -0.08 -0.04 2.02 1.92 3hkzM1 GLN 19 HG2 0.05 0.03 -0.10 -0.04 2.40 2.33 3hkzM1 GLN 19 HG3 0.03 0.02 -0.00 -0.04 2.39 2.39 3hkzM1 GLN 19 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.93 3hkzM1 GLN 19 HE22 0.04 0.03 -0.03 -0.04 7.69 7.68 3hkzM1 ALA 20 H -0.05 0.69 -0.12 -0.55 8.40 8.37 3hkzM1 ALA 20 HA -0.01 0.06 0.57 -0.75 4.34 4.21 3hkzM1 ALA 20 HB3 -0.34 0.01 0.04 -0.04 1.41 1.08 3hkzM1 SER 21 H -0.06 0.28 -0.34 -0.55 8.46 7.80 3hkzM1 SER 21 HA -0.02 -0.00 0.58 -0.75 4.49 4.29 3hkzM1 SER 21 HB2 -0.03 -0.11 0.20 -0.04 3.95 3.96 3hkzM1 SER 21 HB3 -0.05 0.11 0.20 -0.04 3.93 4.14 3hkzM1 ASN 22 H -0.00 0.21 -0.89 -0.55 8.53 7.29 3hkzM1 ASN 22 HA 0.01 0.10 0.78 -0.75 4.76 4.89 3hkzM1 ASN 22 HB2 0.01 0.19 0.04 -0.04 2.88 3.09 3hkzM1 ASN 22 HB3 0.01 -0.07 0.08 -0.04 2.79 2.76 3hkzM1 ASN 22 HD21 0.00 -0.11 -0.28 -0.04 7.03 6.60 3hkzM1 ASN 22 HD22 0.01 -0.06 -0.22 -0.04 7.74 7.43 3hkzM1 ILE 23 H 0.03 0.39 -0.17 -0.55 8.25 7.95 3hkzM1 ILE 23 HA 0.01 0.11 0.76 -0.75 4.18 4.30 3hkzM1 ILE 23 HB 0.13 0.12 0.17 -0.04 1.89 2.27 3hkzM1 ILE 23 HG12 0.05 0.05 0.00 -0.04 1.49 1.55 3hkzM1 ILE 23 HG13 0.10 -0.03 0.09 -0.04 1.21 1.33 3hkzM1 ILE 23 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.77 3hkzM1 ILE 23 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 3hkzM1 LEU 24 H 0.07 0.22 -0.04 -0.55 8.37 8.07 3hkzM1 LEU 24 HA 0.10 0.09 0.31 -0.75 4.35 4.09 3hkzM1 LEU 24 HB2 0.03 0.12 0.10 -0.04 1.64 1.85 3hkzM1 LEU 24 HB3 0.03 -0.07 -0.04 -0.04 1.64 1.52 3hkzM1 LEU 24 HG 0.06 0.02 0.06 -0.04 1.64 1.74 3hkzM1 LEU 24 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.93 3hkzM1 LEU 24 HD23 0.08 0.01 -0.01 -0.04 0.89 0.93 3hkzM1 PRO 25 HA 0.01 -0.12 -0.12 -0.51 4.44 3.70 3hkzM1 PRO 25 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 3hkzM1 PRO 25 HB3 0.00 -0.10 0.04 -0.04 2.02 1.92 3hkzM1 PRO 25 HG2 0.00 0.11 -0.19 -0.04 2.03 1.92 3hkzM1 PRO 25 HG3 0.00 0.04 -0.01 -0.04 2.03 2.03 3hkzM1 PRO 25 HD2 0.01 0.06 -0.87 -0.04 3.68 2.84 3hkzM1 PRO 25 HD3 0.01 0.34 0.02 -0.04 3.65 3.98 3hkzM1 GLN 26 H 0.00 0.26 -0.81 -0.55 8.47 7.37 3hkzM1 GLN 26 HA -0.01 0.03 0.66 -0.75 4.36 4.28 3hkzM1 GLN 26 HB2 -0.01 0.24 0.11 -0.04 2.15 2.44 3hkzM1 GLN 26 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 3hkzM1 GLN 26 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 3hkzM1 GLN 26 HG3 -0.00 -0.01 -0.04 -0.04 2.39 2.29 3hkzM1 GLN 26 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 3hkzM1 GLN 26 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 3hkzM1 LYS 27 H -0.02 0.47 0.05 -0.55 8.42 8.36 3hkzM1 LYS 27 HA -0.04 0.02 0.61 -0.75 4.32 4.16 3hkzM1 LYS 27 HB2 -0.03 0.05 0.18 -0.04 1.87 2.03 3hkzM1 LYS 27 HB3 -0.05 0.01 0.12 -0.04 1.79 1.83 3hkzM1 LYS 27 HG2 -0.11 -0.02 -0.00 -0.04 1.46 1.28 3hkzM1 LYS 27 HG3 -0.29 -0.04 -0.02 -0.04 1.46 1.07 3hkzM1 LYS 27 HD2 -0.15 0.01 -0.01 -0.04 1.69 1.51 3hkzM1 LYS 27 HD3 -0.08 0.02 0.01 -0.04 1.68 1.58 3hkzM1 LYS 27 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.80 3hkzM1 LYS 27 HE3 -0.25 -0.02 -0.02 -0.04 2.99 2.65 3hkzM1 ILE 28 H -0.01 0.31 -0.22 -0.55 8.25 7.78 3hkzM1 ILE 28 HA 0.00 0.11 -0.21 -0.75 4.18 3.33 3hkzM1 ILE 28 HB -0.00 -0.04 0.23 -0.04 1.89 2.04 3hkzM1 ILE 28 HG12 -0.01 0.10 0.15 -0.04 1.49 1.70 3hkzM1 ILE 28 HG13 -0.01 -0.09 0.11 -0.04 1.21 1.19 3hkzM1 ILE 28 HG23 -0.00 -0.00 0.08 -0.04 0.93 0.97 3hkzM1 ILE 28 HD13 -0.01 0.02 0.18 -0.04 0.88 1.03 3hkzM1 VAL 29 H 0.02 0.34 -0.46 -0.55 8.24 7.58 3hkzM1 VAL 29 HA 0.01 0.20 0.78 -0.75 4.13 4.37 3hkzM1 VAL 29 HB 0.03 -0.18 0.11 -0.04 2.12 2.03 3hkzM1 VAL 29 HG13 0.02 -0.00 0.09 -0.04 0.97 1.04 3hkzM1 VAL 29 HG23 0.05 0.09 0.05 -0.04 0.95 1.11 3hkzM1 ASP 30 H 0.00 0.22 -0.52 -0.55 8.40 7.55 3hkzM1 ASP 30 HA 0.00 -0.06 0.31 -0.75 4.63 4.14 3hkzM1 ASP 30 HB2 0.00 -0.01 0.00 -0.04 2.71 2.66 3hkzM1 ASP 30 HB3 0.00 0.13 0.10 -0.04 2.70 2.90 3hkzM1 ASP 31 H -0.00 0.10 0.18 -0.55 8.40 8.13 3hkzM1 ASP 31 HA -0.00 -0.00 0.46 -0.75 4.63 4.34 3hkzM1 ASP 31 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.78 3hkzM1 ASP 31 HB3 -0.00 0.55 0.67 -0.04 2.70 3.88 3hkzM1 LEU 32 H 0.00 0.41 -0.29 -0.55 8.37 7.94 3hkzM1 LEU 32 HA -0.00 0.03 0.41 -0.75 4.35 4.02 3hkzM1 LEU 32 HB2 0.00 0.16 0.03 -0.04 1.64 1.79 3hkzM1 LEU 32 HB3 -0.00 0.01 0.06 -0.04 1.64 1.66 3hkzM1 LEU 32 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 3hkzM1 LEU 32 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 3hkzM1 LEU 32 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3hkzM1 LYS 33 H 0.00 0.32 -0.31 -0.55 8.42 7.88 3hkzM1 LYS 33 HA -0.01 0.10 0.49 -0.75 4.32 4.15 3hkzM1 LYS 33 HB2 0.00 0.10 0.02 -0.04 1.87 1.96 3hkzM1 LYS 33 HB3 -0.00 -0.31 0.14 -0.04 1.79 1.58 3hkzM1 LYS 33 HG2 -0.01 -0.03 -0.20 -0.04 1.46 1.18 3hkzM1 LYS 33 HG3 -0.00 0.07 0.09 -0.04 1.46 1.58 3hkzM1 LYS 33 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 3hkzM1 LYS 33 HD3 -0.00 -0.13 0.04 -0.04 1.68 1.55 3hkzM1 LYS 33 HE2 -0.01 -0.11 -0.01 -0.04 2.99 2.83 3hkzM1 LYS 33 HE3 -0.01 0.17 0.07 -0.04 2.99 3.18 3hkzM1 ASN 34 H -0.01 0.11 -0.02 -0.55 8.53 8.06 3hkzM1 ASN 34 HA -0.01 0.01 0.40 -0.75 4.76 4.41 3hkzM1 ASN 34 HB2 -0.01 0.09 0.03 -0.04 2.88 2.95 3hkzM1 ASN 34 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 3hkzM1 ASN 34 HD21 -0.00 -0.01 0.07 -0.04 7.03 7.04 3hkzM1 ASN 34 HD22 -0.00 0.05 0.05 -0.04 7.74 7.79 3hkzM1 LEU 35 H -0.01 0.46 -0.18 -0.55 8.37 8.09 3hkzM1 LEU 35 HA -0.01 0.04 0.45 -0.75 4.35 4.08 3hkzM1 LEU 35 HB2 -0.01 -0.00 0.14 -0.04 1.64 1.74 3hkzM1 LEU 35 HB3 -0.01 0.00 0.02 -0.04 1.64 1.61 3hkzM1 LEU 35 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 3hkzM1 LEU 35 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3hkzM1 LEU 35 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 3hkzM1 ILE 36 H -0.02 0.47 -0.35 -0.55 8.25 7.81 3hkzM1 ILE 36 HA -0.02 0.06 0.55 -0.75 4.18 4.02 3hkzM1 ILE 36 HB -0.02 0.17 0.26 -0.04 1.89 2.26 3hkzM1 ILE 36 HG12 -0.03 -0.05 0.01 -0.04 1.49 1.38 3hkzM1 ILE 36 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.05 3hkzM1 ILE 36 HG23 -0.05 -0.03 -0.09 -0.04 0.93 0.72 3hkzM1 ILE 36 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 3hkzM1 LEU 37 H -0.02 0.47 0.11 -0.55 8.37 8.38 3hkzM1 LEU 37 HA -0.03 0.01 0.46 -0.75 4.35 4.04 3hkzM1 LEU 37 HB2 -0.02 0.09 0.19 -0.04 1.64 1.85 3hkzM1 LEU 37 HB3 -0.02 0.05 0.17 -0.04 1.64 1.79 3hkzM1 LEU 37 HG -0.03 -0.01 0.05 -0.04 1.64 1.61 3hkzM1 LEU 37 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 3hkzM1 LEU 37 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 3hkzM1 ASN 38 H -0.02 0.49 -0.26 -0.55 8.53 8.20 3hkzM1 ASN 38 HA -0.02 -0.07 0.11 -0.75 4.76 4.02 3hkzM1 ASN 38 HB2 -0.01 0.18 0.08 -0.04 2.88 3.09 3hkzM1 ASN 38 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.77 3hkzM1 ASN 38 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 3hkzM1 ASN 38 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 3hkzM1 LYS 39 H -0.02 0.35 -0.76 -0.55 8.42 7.44 3hkzM1 LYS 39 HA -0.01 0.10 0.77 -0.75 4.32 4.42 3hkzM1 LYS 39 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 3hkzM1 LYS 39 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.72 3hkzM1 LYS 39 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.32 3hkzM1 LYS 39 HG3 -0.02 -0.00 0.22 -0.04 1.46 1.62 3hkzM1 LYS 39 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 3hkzM1 LYS 39 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 3hkzM1 LYS 39 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.84 3hkzM1 LYS 39 HE3 -0.01 0.30 0.02 -0.04 2.99 3.25 3hkzM1 GLU 40 H -0.02 0.44 0.15 -0.55 8.60 8.62 3hkzM1 GLU 40 HA -0.02 0.02 0.14 -0.75 4.29 3.67 3hkzM1 GLU 40 HB2 -0.03 0.15 0.25 -0.04 2.09 2.42 3hkzM1 GLU 40 HB3 -0.03 -0.06 -0.04 -0.04 1.99 1.82 3hkzM1 GLU 40 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.22 3hkzM1 GLU 40 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.21 3hkzM1 ILE 41 H -0.02 0.44 0.04 -0.55 8.25 8.16 3hkzM1 ILE 41 HA -0.03 0.04 0.58 -0.75 4.18 4.02 3hkzM1 ILE 41 HB -0.02 -0.07 0.07 -0.04 1.89 1.83 3hkzM1 ILE 41 HG12 -0.03 0.01 0.04 -0.04 1.49 1.48 3hkzM1 ILE 41 HG13 -0.02 -0.02 -0.01 -0.04 1.21 1.11 3hkzM1 ILE 41 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.73 3hkzM1 ILE 41 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.81 3hkzM1 ILE 42 H -0.02 0.08 -0.21 -0.55 8.25 7.55 3hkzM1 ILE 42 HA -0.02 -0.01 0.08 -0.75 4.18 3.48 3hkzM1 ILE 42 HB -0.01 0.17 -0.00 -0.04 1.89 2.01 3hkzM1 ILE 42 HG12 -0.02 -0.11 -0.02 -0.04 1.49 1.30 3hkzM1 ILE 42 HG13 -0.01 0.09 0.05 -0.04 1.21 1.29 3hkzM1 ILE 42 HG23 -0.01 -0.03 0.07 -0.04 0.93 0.92 3hkzM1 ILE 42 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 3hkzM1 VAL 43 H -0.02 0.39 -0.54 -0.55 8.24 7.52 3hkzM1 VAL 43 HA -0.01 0.06 0.89 -0.75 4.13 4.32 3hkzM1 VAL 43 HB -0.01 0.07 -0.03 -0.04 2.12 2.11 3hkzM1 VAL 43 HG13 -0.01 -0.03 0.04 -0.04 0.97 0.93 3hkzM1 VAL 43 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 3hkzM1 THR 44 H -0.01 0.07 0.09 -0.55 8.28 7.89 3hkzM1 THR 44 HA -0.01 -0.03 0.37 -0.75 4.39 3.96 3hkzM1 THR 44 HB -0.01 -0.01 0.16 -0.04 4.32 4.43 3hkzM1 THR 44 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14 3hkzM1 ARG 45 H -0.01 0.05 0.16 -0.55 8.46 8.10 3hkzM1 ARG 45 HA -0.01 0.23 0.08 -0.75 4.34 3.88 3hkzM1 ARG 45 HB2 -0.02 -0.07 0.23 -0.04 1.90 1.99 3hkzM1 ARG 45 HB3 -0.03 -0.14 0.30 -0.04 1.80 1.89 3hkzM1 ARG 45 HG2 -0.02 0.58 0.31 -0.04 1.67 2.50 3hkzM1 ARG 45 HG3 -0.03 -0.09 0.20 -0.04 1.67 1.71 3hkzM1 ARG 45 HD2 -0.02 -0.01 0.07 -0.04 3.22 3.21 3hkzM1 ARG 45 HD3 -0.03 -0.09 0.05 -0.04 3.22 3.11 3hkzM1 ASP 46 H -0.00 0.44 0.10 -0.55 8.40 8.38 3hkzM1 ASP 46 HA 0.01 0.06 0.63 -0.75 4.63 4.57 3hkzM1 ASP 46 HB2 0.00 0.00 0.27 -0.04 2.71 2.94 3hkzM1 ASP 46 HB3 0.01 -0.04 0.13 -0.04 2.70 2.75 3hkzM1 GLU 47 H 0.01 0.50 -0.05 -0.55 8.60 8.51 3hkzM1 GLU 47 HA 0.01 0.09 0.75 -0.75 4.29 4.38 3hkzM1 GLU 47 HB2 -0.00 0.03 0.15 -0.04 2.09 2.22 3hkzM1 GLU 47 HB3 -0.01 -0.07 -0.08 -0.04 1.99 1.79 3hkzM1 GLU 47 HG2 -0.01 -0.00 -0.34 -0.04 2.34 1.95 3hkzM1 GLU 47 HG3 -0.02 0.16 -0.09 -0.04 2.34 2.35 3hkzM1 ILE 48 H 0.02 0.13 0.09 -0.55 8.25 7.94 3hkzM1 ILE 48 HA 0.05 0.21 0.16 -0.75 4.18 3.84 3hkzM1 ILE 48 HB 0.03 -0.19 0.29 -0.04 1.89 1.98 3hkzM1 ILE 48 HG12 0.02 0.06 0.03 -0.04 1.49 1.56 3hkzM1 ILE 48 HG13 0.02 0.06 0.04 -0.04 1.21 1.29 3hkzM1 ILE 48 HG23 0.03 0.03 0.04 -0.04 0.93 1.00 3hkzM1 ILE 48 HD13 0.03 0.02 -0.14 -0.04 0.88 0.75 3hkzM1 ASP 49 H 0.04 0.19 0.18 -0.55 8.40 8.27 3hkzM1 ASP 49 HA 0.13 0.17 0.71 -0.75 4.63 4.88 3hkzM1 ASP 49 HB2 0.04 0.01 0.05 -0.04 2.71 2.77 3hkzM1 ASP 49 HB3 0.06 0.03 0.06 -0.04 2.70 2.81 3hkzM1 LYS 50 H 0.04 0.02 -0.02 -0.55 8.42 7.91 3hkzM1 LYS 50 HA 0.02 0.05 0.33 -0.75 4.32 3.97 3hkzM1 LYS 50 HB2 0.01 -0.08 -0.10 -0.04 1.87 1.66 3hkzM1 LYS 50 HB3 0.00 0.15 -0.02 -0.04 1.79 1.88 3hkzM1 LYS 50 HG2 0.01 0.06 0.10 -0.04 1.46 1.59 3hkzM1 LYS 50 HG3 0.02 -0.17 0.17 -0.04 1.46 1.44 3hkzM1 LYS 50 HD2 0.01 0.16 0.22 -0.04 1.69 2.04 3hkzM1 LYS 50 HD3 0.01 0.06 0.08 -0.04 1.68 1.78 3hkzM1 LYS 50 HE2 0.01 -0.02 0.06 -0.04 2.99 3.01 3hkzM1 LYS 50 HE3 0.01 -0.17 0.06 -0.04 2.99 2.85 3hkzM1 ILE 51 H 0.03 0.22 -0.91 -0.55 8.25 7.04 3hkzM1 ILE 51 HA -0.05 0.07 0.30 -0.75 4.18 3.74 3hkzM1 ILE 51 HB 0.01 -0.04 0.01 -0.04 1.89 1.83 3hkzM1 ILE 51 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.34 3hkzM1 ILE 51 HG13 0.02 -0.11 -0.30 -0.04 1.21 0.78 3hkzM1 ILE 51 HG23 -0.15 -0.01 -0.16 -0.04 0.93 0.57 3hkzM1 ILE 51 HD13 0.02 0.03 0.08 -0.04 0.88 0.97 3hkzM1 PHE 52 H 0.19 0.29 -0.02 -0.55 8.34 8.24 3hkzM1 PHE 52 HA -0.05 0.05 0.22 -0.75 4.62 4.09 3hkzM1 PHE 52 HB2 -0.01 0.02 0.17 -0.04 3.15 3.29 3hkzM1 PHE 52 HB3 -0.02 -0.01 -0.00 -0.04 3.06 2.99 3hkzM1 PHE 52 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 3hkzM1 PHE 52 HE2 0.03 -0.01 0.01 -0.04 7.38 7.37 3hkzM1 PHE 52 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.29 3hkzM1 ASP 53 H 0.06 0.34 -0.43 -0.55 8.40 7.82 3hkzM1 ASP 53 HA 0.02 0.10 0.56 -0.75 4.63 4.55 3hkzM1 ASP 53 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 3hkzM1 ASP 53 HB3 0.00 0.03 -0.00 -0.04 2.70 2.69 3hkzM1 LEU 54 H -0.02 0.45 0.14 -0.55 8.37 8.39 3hkzM1 LEU 54 HA -0.05 -0.01 0.50 -0.75 4.35 4.03 3hkzM1 LEU 54 HB2 -0.03 0.15 0.19 -0.04 1.64 1.90 3hkzM1 LEU 54 HB3 -0.07 0.19 0.04 -0.04 1.64 1.76 3hkzM1 LEU 54 HG -0.04 -0.04 0.08 -0.04 1.64 1.59 3hkzM1 LEU 54 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 3hkzM1 LEU 54 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 3hkzM1 ALA 55 H -0.12 -0.03 -1.47 -0.55 8.40 6.24 3hkzM1 ALA 55 HA -0.28 0.12 0.84 -0.75 4.34 4.27 3hkzM1 ALA 55 HB3 -0.29 0.06 -0.02 -0.04 1.41 1.11 3hkzM1 ILE 56 H -0.16 0.32 0.31 -0.55 8.25 8.18 3hkzM1 ILE 56 HA -0.53 0.13 0.82 -0.75 4.18 3.85 3hkzM1 ILE 56 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 3hkzM1 ILE 56 HG12 0.01 0.41 0.28 -0.04 1.49 2.14 3hkzM1 ILE 56 HG13 0.06 -0.08 0.05 -0.04 1.21 1.20 3hkzM1 ILE 56 HG23 0.14 -0.01 0.11 -0.04 0.93 1.13 3hkzM1 ILE 56 HD13 0.17 -0.01 -0.02 -0.04 0.88 0.98 3hkzM1 LYS 57 H -0.13 0.68 0.02 -0.55 8.42 8.44 3hkzM1 LYS 57 HA -0.03 0.07 0.74 -0.75 4.32 4.36 3hkzM1 LYS 57 HB2 -0.05 0.08 0.05 -0.04 1.87 1.90 3hkzM1 LYS 57 HB3 -0.05 0.08 -0.10 -0.04 1.79 1.68 3hkzM1 LYS 57 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 3hkzM1 LYS 57 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.45 3hkzM1 LYS 57 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.51 3hkzM1 LYS 57 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 3hkzM1 LYS 57 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3hkzM1 LYS 57 HE3 -0.01 0.01 -0.22 -0.04 2.99 2.73 3hkzM1 GLU 58 H -0.18 0.15 -0.57 -0.55 8.60 7.45 3hkzM1 GLU 58 HA -0.06 0.01 0.37 -0.75 4.29 3.85 3hkzM1 GLU 58 HB2 -0.36 -0.08 0.34 -0.04 2.09 1.95 3hkzM1 GLU 58 HB3 -0.12 -0.03 0.01 -0.04 1.99 1.81 3hkzM1 GLU 58 HG2 -0.07 -0.07 0.09 -0.04 2.34 2.25 3hkzM1 GLU 58 HG3 -0.12 0.49 0.21 -0.04 2.34 2.88 3hkzM1 TYR 59 H -0.17 -0.01 -1.04 -0.55 8.29 6.52 3hkzM1 TYR 59 HA -0.00 0.15 0.55 -0.75 4.56 4.51 3hkzM1 TYR 59 HB2 0.01 0.05 0.06 -0.04 3.06 3.14 3hkzM1 TYR 59 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.90 3hkzM1 TYR 59 HD2 0.01 0.00 -0.09 -0.04 7.15 7.03 3hkzM1 TYR 59 HE2 0.02 -0.08 -0.04 -0.04 6.85 6.71 3hkzM1 SER 60 H 0.08 0.21 -0.08 -0.55 8.46 8.13 3hkzM1 SER 60 HA 0.07 0.04 0.10 -0.75 4.49 3.94 3hkzM1 SER 60 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 3hkzM1 SER 60 HB3 0.06 0.07 0.19 -0.04 3.93 4.20 3hkzM1 GLU 61 H 0.02 0.22 -0.00 -0.55 8.60 8.29 3hkzM1 GLU 61 HA 0.02 0.10 0.26 -0.75 4.29 3.91 3hkzM1 GLU 61 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 3hkzM1 GLU 61 HB3 0.01 0.02 -0.08 -0.04 1.99 1.90 3hkzM1 GLU 61 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 3hkzM1 GLU 61 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3hkzM1 GLY 62 H 0.03 0.19 -0.33 -0.55 8.43 7.77 3hkzM1 GLY 62 HA2 0.01 -0.05 0.38 -0.51 4.01 3.85 3hkzM1 GLY 62 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 3hkzM1 LEU 63 H 0.03 0.36 -1.17 -0.55 8.37 7.04 3hkzM1 LEU 63 HA 0.01 0.01 0.74 -0.75 4.35 4.36 3hkzM1 LEU 63 HB2 0.03 -0.02 -0.04 -0.04 1.64 1.57 3hkzM1 LEU 63 HB3 0.03 0.38 0.29 -0.04 1.64 2.30 3hkzM1 LEU 63 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 3hkzM1 LEU 63 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3hkzM1 LEU 63 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.81 3hkzM1 ILE 64 H 0.01 0.41 0.09 -0.55 8.25 8.21 3hkzM1 ILE 64 HA 0.01 0.05 0.54 -0.75 4.18 4.03 3hkzM1 ILE 64 HB 0.00 0.03 -0.05 -0.04 1.89 1.84 3hkzM1 ILE 64 HG12 0.00 -0.12 0.09 -0.04 1.49 1.42 3hkzM1 ILE 64 HG13 0.01 0.36 0.14 -0.04 1.21 1.68 3hkzM1 ILE 64 HG23 -0.00 -0.04 -0.10 -0.04 0.93 0.75 3hkzM1 ILE 64 HD13 0.01 0.13 0.01 -0.04 0.88 0.99 3hkzM1 ALA 65 H 0.00 0.24 0.20 -0.55 8.40 8.30 3hkzM1 ALA 65 HA -0.00 0.13 0.76 -0.75 4.34 4.47 3hkzM1 ALA 65 HB3 0.00 0.04 -0.16 -0.04 1.41 1.24 3hkzM1 PRO 66 HA 0.00 0.19 0.51 -0.51 4.44 4.63 3hkzM1 PRO 66 HB2 -0.00 -0.20 0.24 -0.04 2.28 2.28 3hkzM1 PRO 66 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 3hkzM1 PRO 66 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 3hkzM1 PRO 66 HG3 -0.01 0.07 -0.14 -0.04 2.03 1.91 3hkzM1 PRO 66 HD2 -0.00 0.14 0.12 -0.04 3.68 3.89 3hkzM1 PRO 66 HD3 -0.00 0.18 0.15 -0.04 3.65 3.93 3hkzM1 GLY 67 H 0.00 -0.16 0.25 -0.55 8.43 7.97 3hkzM1 GLY 67 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 3hkzM1 GLY 67 HA3 -0.00 0.20 0.67 -0.51 4.01 4.37 3hkzM1 GLU 68 H 0.00 0.06 0.27 -0.55 8.60 8.39 3hkzM1 GLU 68 HA -0.00 0.11 0.86 -0.75 4.29 4.51 3hkzM1 GLU 68 HB2 0.00 -0.02 0.05 -0.04 2.09 2.09 3hkzM1 GLU 68 HB3 0.00 0.10 -0.22 -0.04 1.99 1.83 3hkzM1 GLU 68 HG2 0.01 -0.07 -0.05 -0.04 2.34 2.18 3hkzM1 GLU 68 HG3 0.01 -0.08 -0.58 -0.04 2.34 1.65 3hkzM1 ALA 69 H 0.00 0.21 0.09 -0.55 8.40 8.15 3hkzM1 ALA 69 HA 0.00 0.17 0.62 -0.75 4.34 4.37 3hkzM1 ALA 69 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3hkzM1 ILE 70 H 0.01 0.44 0.18 -0.55 8.25 8.33 3hkzM1 ILE 70 HA 0.04 0.07 0.58 -0.75 4.18 4.12 3hkzM1 ILE 70 HB 0.04 0.03 -0.12 -0.04 1.89 1.80 3hkzM1 ILE 70 HG12 0.01 0.04 -0.03 -0.04 1.49 1.48 3hkzM1 ILE 70 HG13 0.01 0.09 0.04 -0.04 1.21 1.30 3hkzM1 ILE 70 HG23 0.03 0.02 -0.03 -0.04 0.93 0.91 3hkzM1 ILE 70 HD13 0.01 -0.04 0.25 -0.04 0.88 1.05 3hkzM1 GLY 71 H 0.01 0.15 -0.05 -0.55 8.43 7.99 3hkzM1 GLY 71 HA2 0.00 0.12 0.37 -0.51 4.01 3.99 3hkzM1 GLY 71 HA3 -0.01 0.04 0.23 -0.51 4.01 3.77 3hkzM1 ILE 72 H -0.00 0.10 -0.50 -0.55 8.25 7.30 3hkzM1 ILE 72 HA -0.01 0.12 0.49 -0.75 4.18 4.01 3hkzM1 ILE 72 HB -0.00 0.06 0.10 -0.04 1.89 2.01 3hkzM1 ILE 72 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.48 3hkzM1 ILE 72 HG13 -0.02 0.05 -0.09 -0.04 1.21 1.11 3hkzM1 ILE 72 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.83 3hkzM1 ILE 72 HD13 -0.01 -0.08 -0.03 -0.04 0.88 0.72 3hkzM1 VAL 73 H 0.01 0.25 0.09 -0.55 8.24 8.04 3hkzM1 VAL 73 HA -0.02 0.01 0.29 -0.75 4.13 3.65 3hkzM1 VAL 73 HB 0.02 0.03 0.12 -0.04 2.12 2.24 3hkzM1 VAL 73 HG13 0.02 0.06 0.07 -0.04 0.97 1.08 3hkzM1 VAL 73 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.90 3hkzM1 ALA 74 H 0.04 0.94 -0.38 -0.55 8.40 8.46 3hkzM1 ALA 74 HA 0.17 -0.02 0.54 -0.75 4.34 4.28 3hkzM1 ALA 74 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 3hkzM1 ALA 75 H -0.00 0.36 0.06 -0.55 8.40 8.28 3hkzM1 ALA 75 HA -0.02 0.01 0.32 -0.75 4.34 3.90 3hkzM1 ALA 75 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 3hkzM1 GLN 76 H -0.04 0.91 -0.18 -0.55 8.47 8.60 3hkzM1 GLN 76 HA -0.04 0.02 0.39 -0.75 4.36 3.98 3hkzM1 GLN 76 HB2 -0.03 0.16 -0.08 -0.04 2.15 2.15 3hkzM1 GLN 76 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.94 3hkzM1 GLN 76 HG2 -0.03 0.02 -0.05 -0.04 2.40 2.30 3hkzM1 GLN 76 HG3 -0.02 0.00 -0.00 -0.04 2.39 2.33 3hkzM1 GLN 76 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3hkzM1 GLN 76 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 3hkzM1 SER 77 H -0.17 0.42 0.01 -0.55 8.46 8.19 3hkzM1 SER 77 HA -0.14 0.00 0.51 -0.75 4.49 4.11 3hkzM1 SER 77 HB2 -0.92 0.12 0.15 -0.04 3.95 3.27 3hkzM1 SER 77 HB3 -0.51 -0.11 0.15 -0.04 3.93 3.42 3hkzM1 VAL 78 H -0.11 0.22 -0.75 -0.55 8.24 7.05 3hkzM1 VAL 78 HA -0.05 0.15 0.89 -0.75 4.13 4.37 3hkzM1 VAL 78 HB -0.04 0.05 -0.13 -0.04 2.12 1.97 3hkzM1 VAL 78 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.70 3hkzM1 VAL 78 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.77 3hkzM1 GLY 79 H -0.04 1.35 0.38 -0.55 8.43 9.57 3hkzM1 GLY 79 HA2 -0.01 -0.01 0.57 -0.51 4.01 4.05 3hkzM1 GLY 79 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.83 3hkzM1 GLU 80 H -0.04 0.83 0.03 -0.55 8.60 8.87 3hkzM1 GLU 80 HA -0.02 -0.04 0.32 -0.75 4.29 3.79 3hkzM1 GLU 80 HB2 -0.04 0.18 0.14 -0.04 2.09 2.33 3hkzM1 GLU 80 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.97 3hkzM1 GLU 80 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 3hkzM1 GLU 80 HG3 -0.03 -0.06 -0.04 -0.04 2.34 2.18 3hkzM1 PRO 81 HA -0.01 0.06 0.31 -0.51 4.44 4.29 3hkzM1 PRO 81 HB2 -0.01 0.06 -0.13 -0.04 2.28 2.16 3hkzM1 PRO 81 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.99 3hkzM1 PRO 81 HG2 -0.02 0.05 0.04 -0.04 2.03 2.06 3hkzM1 PRO 81 HG3 -0.02 -0.05 -0.03 -0.04 2.03 1.89 3hkzM1 PRO 81 HD2 -0.03 0.49 -0.50 -0.04 3.68 3.59 3hkzM1 PRO 81 HD3 -0.04 0.04 -0.28 -0.04 3.65 3.32 3hkzM1 GLY 82 H -0.01 0.31 -0.49 -0.55 8.43 7.68 3hkzM1 GLY 82 HA2 -0.00 -0.03 0.46 -0.51 4.01 3.93 3hkzM1 GLY 82 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 3hkzM1 THR 83 H -0.01 0.37 -0.18 -0.55 8.28 7.91 3hkzM1 THR 83 HA -0.00 0.06 0.27 -0.75 4.39 3.97 3hkzM1 THR 83 HB -0.00 -0.06 0.13 -0.04 4.32 4.34 3hkzM1 THR 83 HG23 -0.00 0.03 0.05 -0.04 1.22 1.26 3hkzM1 GLN 84 H -0.00 0.56 -0.83 -0.55 8.47 7.65 3hkzM1 GLN 84 HA -0.00 0.07 0.79 -0.75 4.36 4.46 3hkzM1 GLN 84 HB2 -0.00 0.10 0.10 -0.04 2.15 2.31 3hkzM1 GLN 84 HB3 -0.00 -0.03 -0.03 -0.04 2.02 1.91 3hkzM1 GLN 84 HG2 -0.00 0.01 -0.12 -0.04 2.40 2.25 3hkzM1 GLN 84 HG3 -0.00 -0.06 -0.07 -0.04 2.39 2.22 3hkzM1 GLN 84 HE21 -0.00 -0.07 0.04 -0.04 6.97 6.91 3hkzM1 GLN 84 HE22 -0.00 0.10 0.10 -0.04 7.69 7.85 3hkzM1 MET 85 H -0.00 0.41 0.15 -0.55 8.47 8.48 3hkzM1 MET 85 HA 0.00 0.09 0.82 -0.75 4.52 4.68 3hkzM1 MET 85 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 3hkzM1 MET 85 HB3 0.00 0.02 0.12 -0.04 2.03 2.13 3hkzM1 MET 85 HG2 0.00 0.02 -0.03 -0.04 2.63 2.58 3hkzM1 MET 85 HG3 -0.00 0.16 0.11 -0.04 2.56 2.78 3hkzM1 MET 85 HE3 0.00 -0.03 -0.13 -0.04 2.10 1.90 3hkzM1 THR 86 H 0.00 0.12 0.10 -0.55 8.28 7.95 3hkzM1 THR 86 HA 0.00 0.14 0.14 -0.75 4.39 3.92 3hkzM1 THR 86 HB -0.00 0.01 -0.04 -0.04 4.32 4.25 3hkzM1 THR 86 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 3hkzM1 LEU 102 HA 0.00 -0.08 0.33 -0.75 4.35 3.85 3hkzM1 LEU 102 HB2 0.00 -0.04 0.06 -0.04 1.64 1.62 3hkzM1 LEU 102 HB3 0.00 0.01 -0.20 -0.04 1.64 1.41 3hkzM1 LEU 102 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 3hkzM1 LEU 102 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 3hkzM1 LEU 102 HD23 0.00 0.00 0.09 -0.04 0.89 0.94 3hkzM1 GLY 103 H 0.00 0.14 0.17 -0.55 8.43 8.20 3hkzM1 GLY 103 HA2 0.00 -0.19 0.31 -0.51 4.01 3.62 3hkzM1 GLY 103 HA3 0.00 -0.02 0.37 -0.51 4.01 3.85 3hkzM1 LEU 104 H 0.00 -0.37 0.11 -0.55 8.37 7.57 3hkzM1 LEU 104 HA 0.00 0.06 0.40 -0.75 4.35 4.07 3hkzM1 LEU 104 HB2 0.00 0.08 0.39 -0.04 1.64 2.06 3hkzM1 LEU 104 HB3 0.00 0.14 -0.07 -0.04 1.64 1.68 3hkzM1 LEU 104 HG 0.00 0.11 0.03 -0.04 1.64 1.74 3hkzM1 LEU 104 HD13 0.00 -0.04 -0.19 -0.04 0.93 0.66 3hkzM1 LEU 104 HD23 0.00 -0.04 -0.15 -0.04 0.89 0.66 3hkzM1 PRO 105 HA 0.00 0.10 0.62 -0.51 4.44 4.66 3hkzM1 PRO 105 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 3hkzM1 PRO 105 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 3hkzM1 PRO 105 HG2 0.00 0.13 -0.06 -0.04 2.03 2.06 3hkzM1 PRO 105 HG3 0.00 0.12 -0.05 -0.04 2.03 2.06 3hkzM1 PRO 105 HD2 0.00 0.01 -0.66 -0.04 3.68 2.99 3hkzM1 PRO 105 HD3 0.00 0.23 -0.19 -0.04 3.65 3.65 3hkzM1 ARG 106 H 0.00 0.20 -0.05 -0.55 8.46 8.06 3hkzM1 ARG 106 HA 0.00 0.19 0.63 -0.75 4.34 4.40 3hkzM1 ARG 106 HB2 0.00 0.24 -0.04 -0.04 1.90 2.06 3hkzM1 ARG 106 HB3 0.00 -0.32 0.20 -0.04 1.80 1.64 3hkzM1 ARG 106 HG2 0.00 0.04 -0.00 -0.04 1.67 1.66 3hkzM1 ARG 106 HG3 0.00 -0.03 -0.17 -0.04 1.67 1.43 3hkzM1 ARG 106 HD2 -0.00 0.01 0.05 -0.04 3.22 3.24 3hkzM1 ARG 106 HD3 -0.00 0.12 -0.02 -0.04 3.22 3.29 3hkzM1 LEU 107 H 0.00 -0.32 -0.03 -0.55 8.37 7.48 3hkzM1 LEU 107 HA 0.00 0.09 0.23 -0.75 4.35 3.92 3hkzM1 LEU 107 HB2 0.00 -0.14 0.15 -0.04 1.64 1.60 3hkzM1 LEU 107 HB3 0.00 0.22 0.06 -0.04 1.64 1.88 3hkzM1 LEU 107 HG 0.01 -0.01 0.01 -0.04 1.64 1.60 3hkzM1 LEU 107 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 3hkzM1 LEU 107 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 3hkzM1 ILE 108 H 0.01 0.30 -0.60 -0.55 8.25 7.41 3hkzM1 ILE 108 HA 0.01 -0.01 0.37 -0.75 4.18 3.79 3hkzM1 ILE 108 HB 0.01 0.12 0.08 -0.04 1.89 2.06 3hkzM1 ILE 108 HG12 0.01 0.40 0.22 -0.04 1.49 2.07 3hkzM1 ILE 108 HG13 0.00 -0.03 0.09 -0.04 1.21 1.23 3hkzM1 ILE 108 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 3hkzM1 ILE 108 HD13 0.01 -0.02 0.00 -0.04 0.88 0.82 3hkzM1 GLU 109 H 0.01 0.40 -0.06 -0.55 8.60 8.40 3hkzM1 GLU 109 HA 0.01 -0.06 0.46 -0.75 4.29 3.94 3hkzM1 GLU 109 HB2 0.00 0.11 0.27 -0.04 2.09 2.44 3hkzM1 GLU 109 HB3 0.00 -0.05 0.08 -0.04 1.99 1.98 3hkzM1 GLU 109 HG2 0.00 -0.05 0.20 -0.04 2.34 2.45 3hkzM1 GLU 109 HG3 0.00 0.26 0.28 -0.04 2.34 2.83 3hkzM1 ILE 110 H 0.01 0.40 -0.54 -0.55 8.25 7.57 3hkzM1 ILE 110 HA 0.00 0.07 0.28 -0.75 4.18 3.78 3hkzM1 ILE 110 HB 0.00 -0.03 -0.08 -0.04 1.89 1.75 3hkzM1 ILE 110 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 3hkzM1 ILE 110 HG13 0.00 -0.05 -0.01 -0.04 1.21 1.11 3hkzM1 ILE 110 HG23 0.01 0.06 -0.10 -0.04 0.93 0.85 3hkzM1 ILE 110 HD13 -0.00 0.03 -0.04 -0.04 0.88 0.82 3hkzM1 VAL 111 H 0.01 0.45 -0.10 -0.55 8.24 8.05 3hkzM1 VAL 111 HA 0.01 0.11 0.82 -0.75 4.13 4.31 3hkzM1 VAL 111 HB 0.02 -0.02 0.03 -0.04 2.12 2.10 3hkzM1 VAL 111 HG13 0.01 -0.05 0.09 -0.04 0.97 0.98 3hkzM1 VAL 111 HG23 0.01 0.09 0.02 -0.04 0.95 1.03 3hkzM1 ASP 112 H 0.01 0.41 -0.21 -0.55 8.40 8.07 3hkzM1 ASP 112 HA 0.03 -0.03 0.82 -0.75 4.63 4.69 3hkzM1 ASP 112 HB2 0.02 0.05 0.23 -0.04 2.71 2.97 3hkzM1 ASP 112 HB3 0.03 -0.06 0.07 -0.04 2.70 2.69 3hkzM1 ALA 113 H 0.01 0.13 0.16 -0.55 8.40 8.15 3hkzM1 ALA 113 HA 0.00 0.09 0.28 -0.75 4.34 3.97 3hkzM1 ALA 113 HB3 0.00 -0.05 0.15 -0.04 1.41 1.47 3hkzM1 LYS 114 H 0.01 0.12 -0.03 -0.55 8.42 7.96 3hkzM1 LYS 114 HA 0.01 -0.05 0.37 -0.75 4.32 3.90 3hkzM1 LYS 114 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 3hkzM1 LYS 114 HB3 0.01 0.27 0.35 -0.04 1.79 2.37 3hkzM1 LYS 114 HG2 0.00 0.05 -0.23 -0.04 1.46 1.24 3hkzM1 LYS 114 HG3 0.01 -0.07 -0.04 -0.04 1.46 1.32 3hkzM1 LYS 114 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 3hkzM1 LYS 114 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 3hkzM1 LYS 114 HE2 0.00 0.03 -0.06 -0.04 2.99 2.93 3hkzM1 LYS 114 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3hkzM1 LYS 115 H 0.00 0.10 0.04 -0.55 8.42 8.01 3hkzM1 LYS 115 HA -0.01 0.02 0.16 -0.75 4.32 3.74 3hkzM1 LYS 115 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 3hkzM1 LYS 115 HB3 -0.00 0.03 0.10 -0.04 1.79 1.87 3hkzM1 LYS 115 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 3hkzM1 LYS 115 HG3 -0.01 0.05 0.15 -0.04 1.46 1.61 3hkzM1 LYS 115 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 3hkzM1 LYS 115 HD3 -0.01 -0.08 -0.15 -0.04 1.68 1.39 3hkzM1 LYS 115 HE2 -0.02 0.01 -0.20 -0.04 2.99 2.74 3hkzM1 LYS 115 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 3hkzM1 VAL 116 H -0.00 1.41 0.68 -0.55 8.24 9.78 3hkzM1 VAL 116 HA -0.00 0.03 0.51 -0.75 4.13 3.91 3hkzM1 VAL 116 HB -0.00 -0.04 -0.02 -0.04 2.12 2.02 3hkzM1 VAL 116 HG13 -0.00 0.06 0.08 -0.04 0.97 1.07 3hkzM1 VAL 116 HG23 0.00 -0.03 -0.35 -0.04 0.95 0.53 3hkzM1 PRO 117 HA -0.00 0.16 0.93 -0.51 4.44 5.02 3hkzM1 PRO 117 HB2 -0.01 0.12 -0.14 -0.04 2.28 2.21 3hkzM1 PRO 117 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 3hkzM1 PRO 117 HG2 -0.01 -0.05 -0.06 -0.04 2.03 1.87 3hkzM1 PRO 117 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 3hkzM1 PRO 117 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 3hkzM1 PRO 117 HD3 -0.01 0.02 0.07 -0.04 3.65 3.69 3hkzM1 SER 118 H -0.00 0.13 0.14 -0.55 8.46 8.18 3hkzM1 SER 118 HA -0.00 0.03 0.53 -0.75 4.49 4.30 3hkzM1 SER 118 HB2 0.00 0.00 0.12 -0.04 3.95 4.03 3hkzM1 SER 118 HB3 -0.00 0.02 0.09 -0.04 3.93 3.99 3hkzM1 THR 119 H -0.00 0.08 0.16 -0.55 8.28 7.97 3hkzM1 THR 119 HA -0.00 0.01 0.29 -0.75 4.39 3.93 3hkzM1 THR 119 HB -0.00 0.16 0.39 -0.04 4.32 4.83 3hkzM1 THR 119 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 3hkzM1 PRO 120 HA -0.01 0.00 0.25 -0.51 4.44 4.17 3hkzM1 PRO 120 HB2 -0.00 -0.11 -0.26 -0.04 2.28 1.87 3hkzM1 PRO 120 HB3 -0.01 -0.07 -0.08 -0.04 2.02 1.82 3hkzM1 PRO 120 HG2 -0.00 -0.06 0.06 -0.04 2.03 1.99 3hkzM1 PRO 120 HG3 -0.00 0.54 0.14 -0.04 2.03 2.67 3hkzM1 PRO 120 HD2 -0.00 0.12 0.11 -0.04 3.68 3.87 3hkzM1 PRO 120 HD3 -0.00 -0.18 0.30 -0.04 3.65 3.73 3hkzM1 MET 121 H -0.01 0.02 -0.01 -0.55 8.47 7.92 3hkzM1 MET 121 HA -0.01 0.42 0.99 -0.75 4.52 5.17 3hkzM1 MET 121 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 3hkzM1 MET 121 HB3 -0.01 -0.06 0.07 -0.04 2.03 1.99 3hkzM1 MET 121 HG2 -0.01 0.01 -0.00 -0.04 2.63 2.60 3hkzM1 MET 121 HG3 -0.01 0.12 -0.36 -0.04 2.56 2.27 3hkzM1 MET 121 HE3 0.00 -0.03 -0.04 -0.04 2.10 1.99 3hkzM1 MET 122 H -0.02 0.25 0.14 -0.55 8.47 8.29 3hkzM1 MET 122 HA -0.04 0.18 0.96 -0.75 4.52 4.86 3hkzM1 MET 122 HB2 -0.03 -0.05 -0.08 -0.04 2.15 1.95 3hkzM1 MET 122 HB3 -0.05 0.09 0.06 -0.04 2.03 2.10 3hkzM1 MET 122 HG2 -0.04 -0.17 0.02 -0.04 2.63 2.41 3hkzM1 MET 122 HG3 -0.02 0.20 0.15 -0.04 2.56 2.84 3hkzM1 MET 122 HE3 -0.02 0.03 -0.16 -0.04 2.10 1.91 3hkzM1 THR 123 H -0.08 0.84 0.41 -0.55 8.28 8.90 3hkzM1 THR 123 HA -0.05 0.16 0.81 -0.75 4.39 4.55 3hkzM1 THR 123 HB -0.06 0.10 0.15 -0.04 4.32 4.47 3hkzM1 THR 123 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 3hkzM1 ILE 124 H -0.06 0.32 0.16 -0.55 8.25 8.12 3hkzM1 ILE 124 HA -0.21 0.20 1.03 -0.75 4.18 4.44 3hkzM1 ILE 124 HB -0.01 -0.08 0.01 -0.04 1.89 1.76 3hkzM1 ILE 124 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.41 3hkzM1 ILE 124 HG13 -0.06 0.06 -0.13 -0.04 1.21 1.05 3hkzM1 ILE 124 HG23 0.01 0.07 -0.13 -0.04 0.93 0.84 3hkzM1 ILE 124 HD13 -0.02 -0.04 -0.32 -0.04 0.88 0.45 3hkzM1 TYR 125 H -0.11 0.24 0.12 -0.55 8.29 7.98 3hkzM1 TYR 125 HA 0.04 0.16 0.87 -0.75 4.56 4.87 3hkzM1 TYR 125 HB2 0.03 -0.05 0.05 -0.04 3.06 3.05 3hkzM1 TYR 125 HB3 0.03 0.01 0.12 -0.04 2.98 3.10 3hkzM1 TYR 125 HD2 0.03 -0.02 -0.03 -0.04 7.15 7.09 3hkzM1 TYR 125 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76 3hkzM1 LEU 126 H 0.16 0.20 0.14 -0.55 8.37 8.33 3hkzM1 LEU 126 HA 0.10 0.13 0.39 -0.75 4.35 4.21 3hkzM1 LEU 126 HB2 0.10 -0.01 0.02 -0.04 1.64 1.71 3hkzM1 LEU 126 HB3 0.09 0.09 0.08 -0.04 1.64 1.86 3hkzM1 LEU 126 HG 0.13 0.18 0.01 -0.04 1.64 1.92 3hkzM1 LEU 126 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.79 3hkzM1 LEU 126 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 3hkzM1 THR 127 H 0.08 0.26 0.21 -0.55 8.28 8.28 3hkzM1 THR 127 HA 0.07 0.12 0.34 -0.75 4.39 4.17 3hkzM1 THR 127 HB 0.11 -0.39 0.17 -0.04 4.32 4.17 3hkzM1 THR 127 HG23 0.11 0.02 0.16 -0.04 1.22 1.47 3hkzM1 ASP 128 H 0.08 -0.10 -0.21 -0.55 8.40 7.62 3hkzM1 ASP 128 HA 0.04 0.19 0.46 -0.75 4.63 4.57 3hkzM1 ASP 128 HB2 0.03 0.01 -0.30 -0.04 2.71 2.40 3hkzM1 ASP 128 HB3 0.01 -0.15 0.09 -0.04 2.70 2.60 3hkzM1 GLU 129 H -0.00 0.11 0.14 -0.55 8.60 8.30 3hkzM1 GLU 129 HA 0.02 0.25 0.85 -0.75 4.29 4.66 3hkzM1 GLU 129 HB2 -0.05 0.04 0.12 -0.04 2.09 2.16 3hkzM1 GLU 129 HB3 -0.14 -0.03 0.09 -0.04 1.99 1.88 3hkzM1 GLU 129 HG2 -0.00 0.00 0.12 -0.04 2.34 2.42 3hkzM1 GLU 129 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 3hkzM1 TYR 130 H 0.09 0.05 0.07 -0.55 8.29 7.95 3hkzM1 TYR 130 HA 0.01 0.03 0.55 -0.75 4.56 4.40 3hkzM1 TYR 130 HB2 0.01 -0.03 0.22 -0.04 3.06 3.22 3hkzM1 TYR 130 HB3 0.01 0.15 0.26 -0.04 2.98 3.36 3hkzM1 TYR 130 HD2 0.00 0.02 0.04 -0.04 7.15 7.17 3hkzM1 TYR 130 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.83 3hkzM1 LYS 131 H 0.15 0.46 0.21 -0.55 8.42 8.69 3hkzM1 LYS 131 HA 0.10 0.19 0.64 -0.75 4.32 4.50 3hkzM1 LYS 131 HB2 0.09 -0.03 -0.51 -0.04 1.87 1.37 3hkzM1 LYS 131 HB3 0.08 0.12 -0.10 -0.04 1.79 1.85 3hkzM1 LYS 131 HG2 0.10 -0.16 -0.11 -0.04 1.46 1.24 3hkzM1 LYS 131 HG3 0.10 -0.02 -0.00 -0.04 1.46 1.50 3hkzM1 LYS 131 HD2 0.06 0.10 -0.04 -0.04 1.69 1.76 3hkzM1 LYS 131 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 3hkzM1 LYS 131 HE2 0.03 0.41 -0.06 -0.04 2.99 3.33 3hkzM1 LYS 131 HE3 0.07 -0.42 0.13 -0.04 2.99 2.73 3hkzM1 ARG 132 H 0.13 0.01 0.19 -0.55 8.46 8.24 3hkzM1 ARG 132 HA 0.29 0.16 0.65 -0.75 4.34 4.69 3hkzM1 ARG 132 HB2 0.12 0.10 0.10 -0.04 1.90 2.19 3hkzM1 ARG 132 HB3 0.10 0.07 0.11 -0.04 1.80 2.05 3hkzM1 ARG 132 HG2 0.08 -0.05 -0.34 -0.04 1.67 1.32 3hkzM1 ARG 132 HG3 0.08 0.03 0.00 -0.04 1.67 1.74 3hkzM1 ARG 132 HD2 0.13 -0.01 0.13 -0.04 3.22 3.43 3hkzM1 ARG 132 HD3 0.11 -0.06 -0.01 -0.04 3.22 3.22 3hkzM1 ASP 133 H -0.04 0.07 -0.07 -0.55 8.40 7.81 3hkzM1 ASP 133 HA -0.17 0.25 0.84 -0.75 4.63 4.79 3hkzM1 ASP 133 HB2 -0.19 -0.13 0.03 -0.04 2.71 2.38 3hkzM1 ASP 133 HB3 -0.12 0.04 0.06 -0.04 2.70 2.64 3hkzM1 ARG 134 H -0.33 0.23 0.12 -0.55 8.46 7.93 3hkzM1 ARG 134 HA -0.53 0.14 0.24 -0.75 4.34 3.43 3hkzM1 ARG 134 HB2 -0.20 0.00 0.11 -0.04 1.90 1.77 3hkzM1 ARG 134 HB3 -0.16 0.05 0.01 -0.04 1.80 1.67 3hkzM1 ARG 134 HG2 -0.35 0.02 -0.02 -0.04 1.67 1.27 3hkzM1 ARG 134 HG3 -0.45 0.01 -0.00 -0.04 1.67 1.19 3hkzM1 ARG 134 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 3hkzM1 ARG 134 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 3hkzM1 ASP 135 H -0.19 0.04 -0.34 -0.55 8.40 7.36 3hkzM1 ASP 135 HA -0.11 0.17 0.64 -0.75 4.63 4.57 3hkzM1 ASP 135 HB2 -0.17 0.03 -0.06 -0.04 2.71 2.48 3hkzM1 ASP 135 HB3 -0.11 0.07 0.03 -0.04 2.70 2.66 3hkzM1 LYS 136 H -0.23 0.15 -0.25 -0.55 8.42 7.54 3hkzM1 LYS 136 HA -0.27 0.10 0.15 -0.75 4.32 3.55 3hkzM1 LYS 136 HB2 -0.23 0.05 -0.04 -0.04 1.87 1.62 3hkzM1 LYS 136 HB3 -0.48 0.05 0.14 -0.04 1.79 1.46 3hkzM1 LYS 136 HG2 -0.37 -0.14 0.00 -0.04 1.46 0.92 3hkzM1 LYS 136 HG3 -0.78 -0.03 0.02 -0.04 1.46 0.63 3hkzM1 LYS 136 HD2 -1.78 0.05 -0.01 -0.04 1.69 -0.09 3hkzM1 LYS 136 HD3 -0.50 0.02 -0.14 -0.04 1.68 1.02 3hkzM1 LYS 136 HE2 -0.25 -0.05 -0.05 -0.04 2.99 2.60 3hkzM1 LYS 136 HE3 -0.37 0.00 -0.02 -0.04 2.99 2.57 3hkzM1 ALA 137 H -0.11 0.07 -1.26 -0.55 8.40 6.55 3hkzM1 ALA 137 HA -0.02 0.23 0.79 -0.75 4.34 4.58 3hkzM1 ALA 137 HB3 -0.03 0.04 -0.21 -0.04 1.41 1.17 3hkzM1 LEU 138 H -0.08 0.29 0.03 -0.55 8.37 8.07 3hkzM1 LEU 138 HA -0.04 0.08 0.41 -0.75 4.35 4.05 3hkzM1 LEU 138 HB2 -0.06 0.05 0.22 -0.04 1.64 1.81 3hkzM1 LEU 138 HB3 -0.04 0.05 0.05 -0.04 1.64 1.66 3hkzM1 LEU 138 HG -0.04 -0.05 0.07 -0.04 1.64 1.58 3hkzM1 LEU 138 HD13 -0.05 0.05 0.06 -0.04 0.93 0.95 3hkzM1 LEU 138 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 3hkzM1 GLU 139 H -0.06 0.35 -0.17 -0.55 8.60 8.17 3hkzM1 GLU 139 HA -0.03 0.10 0.45 -0.75 4.29 4.06 3hkzM1 GLU 139 HB2 -0.06 0.06 -0.00 -0.04 2.09 2.04 3hkzM1 GLU 139 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 3hkzM1 GLU 139 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.29 3hkzM1 GLU 139 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.25 3hkzM1 VAL 140 H -0.03 0.44 -0.50 -0.55 8.24 7.60 3hkzM1 VAL 140 HA 0.00 0.17 0.85 -0.75 4.13 4.41 3hkzM1 VAL 140 HB 0.00 0.07 -0.04 -0.04 2.12 2.11 3hkzM1 VAL 140 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 3hkzM1 VAL 140 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 3hkzM1 ALA 141 H -0.02 0.47 0.15 -0.55 8.40 8.45 3hkzM1 ALA 141 HA -0.05 0.03 0.56 -0.75 4.34 4.12 3hkzM1 ALA 141 HB3 -0.03 0.01 0.03 -0.04 1.41 1.37 3hkzM1 ARG 142 H -0.03 0.38 -0.24 -0.55 8.46 8.01 3hkzM1 ARG 142 HA -0.05 0.08 0.53 -0.75 4.34 4.16 3hkzM1 ARG 142 HB2 -0.02 -0.04 -0.01 -0.04 1.90 1.79 3hkzM1 ARG 142 HB3 -0.02 0.04 -0.14 -0.04 1.80 1.65 3hkzM1 ARG 142 HG2 -0.03 -0.01 -0.08 -0.04 1.67 1.52 3hkzM1 ARG 142 HG3 -0.03 0.09 -0.04 -0.04 1.67 1.65 3hkzM1 ARG 142 HD2 -0.02 -0.04 -0.12 -0.04 3.22 3.00 3hkzM1 ARG 142 HD3 -0.02 -0.02 -0.21 -0.04 3.22 2.94 3hkzM1 LYS 143 H -0.01 0.04 -0.47 -0.55 8.42 7.42 3hkzM1 LYS 143 HA 0.04 0.02 0.40 -0.75 4.32 4.02 3hkzM1 LYS 143 HB2 0.02 0.29 0.14 -0.04 1.87 2.28 3hkzM1 LYS 143 HB3 0.07 -0.06 -0.03 -0.04 1.79 1.73 3hkzM1 LYS 143 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 3hkzM1 LYS 143 HG3 0.02 0.08 0.16 -0.04 1.46 1.68 3hkzM1 LYS 143 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 3hkzM1 LYS 143 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 3hkzM1 LYS 143 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 3hkzM1 LYS 143 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 3hkzM1 LEU 144 H -0.08 0.08 -0.70 -0.55 8.37 7.12 3hkzM1 LEU 144 HA -0.53 0.06 0.41 -0.75 4.35 3.53 3hkzM1 LEU 144 HB2 -0.21 0.15 0.14 -0.04 1.64 1.68 3hkzM1 LEU 144 HB3 -0.37 -0.17 0.08 -0.04 1.64 1.14 3hkzM1 LEU 144 HG -0.04 0.37 0.08 -0.04 1.64 2.01 3hkzM1 LEU 144 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 3hkzM1 LEU 144 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 3hkzM1 GLU 145 H -0.46 0.09 -0.01 -0.55 8.60 7.69 3hkzM1 GLU 145 HA -0.23 -0.22 0.26 -0.75 4.29 3.35 3hkzM1 GLU 145 HB2 -0.14 0.32 -0.26 -0.04 2.09 1.96 3hkzM1 GLU 145 HB3 -0.10 -0.02 0.23 -0.04 1.99 2.06 3hkzM1 GLU 145 HG2 -0.09 -0.32 0.16 -0.04 2.34 2.06 3hkzM1 GLU 145 HG3 -0.10 0.14 0.08 -0.04 2.34 2.42 3hkzM1 TYR 146 H -0.71 -0.23 -0.23 -0.55 8.29 6.57 3hkzM1 TYR 146 HA 0.00 0.29 0.06 -0.75 4.56 4.16 3hkzM1 TYR 146 HB2 0.00 -0.04 0.03 -0.04 3.06 3.01 3hkzM1 TYR 146 HB3 0.00 -0.04 -0.10 -0.04 2.98 2.81 3hkzM1 TYR 146 HD2 0.00 0.99 0.15 -0.04 7.15 8.25 3hkzM1 TYR 146 HE2 0.00 0.10 -0.01 -0.04 6.85 6.91 3hkzM1 THR 147 H 0.03 0.25 0.17 -0.55 8.28 8.18 3hkzM1 THR 147 HA 0.02 -0.01 0.34 -0.75 4.39 3.99 3hkzM1 THR 147 HB 0.02 -0.03 -0.04 -0.04 4.32 4.22 3hkzM1 THR 147 HG23 0.00 -0.01 0.08 -0.04 1.22 1.24 3hkzM1 LYS 148 H 0.02 0.07 0.19 -0.55 8.42 8.14 3hkzM1 LYS 148 HA 0.03 0.23 0.78 -0.75 4.32 4.60 3hkzM1 LYS 148 HB2 0.02 -0.11 0.06 -0.04 1.87 1.80 3hkzM1 LYS 148 HB3 0.02 0.10 0.23 -0.04 1.79 2.10 3hkzM1 LYS 148 HG2 0.03 0.18 -0.35 -0.04 1.46 1.27 3hkzM1 LYS 148 HG3 0.04 0.06 -0.25 -0.04 1.46 1.27 3hkzM1 LYS 148 HD2 0.03 -0.09 -0.07 -0.04 1.69 1.53 3hkzM1 LYS 148 HD3 0.02 0.27 0.02 -0.04 1.68 1.95 3hkzM1 LYS 148 HE2 0.02 -0.07 -0.17 -0.04 2.99 2.73 3hkzM1 LYS 148 HE3 0.04 -0.03 -0.15 -0.04 2.99 2.80 3hkzM1 ILE 149 H 0.01 0.53 0.24 -0.55 8.25 8.49 3hkzM1 ILE 149 HA 0.01 0.05 0.31 -0.75 4.18 3.79 3hkzM1 ILE 149 HB 0.01 -0.02 0.31 -0.04 1.89 2.14 3hkzM1 ILE 149 HG12 -0.00 0.01 0.04 -0.04 1.49 1.49 3hkzM1 ILE 149 HG13 0.00 -0.09 -0.02 -0.04 1.21 1.06 3hkzM1 ILE 149 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 3hkzM1 ILE 149 HD13 0.01 0.12 0.06 -0.04 0.88 1.02 3hkzM1 GLU 150 H 0.01 0.22 -0.04 -0.55 8.60 8.25 3hkzM1 GLU 150 HA 0.01 0.05 0.38 -0.75 4.29 3.96 3hkzM1 GLU 150 HB2 0.01 0.05 0.02 -0.04 2.09 2.13 3hkzM1 GLU 150 HB3 0.01 0.06 -0.11 -0.04 1.99 1.90 3hkzM1 GLU 150 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 3hkzM1 GLU 150 HG3 0.01 -0.05 0.01 -0.04 2.34 2.28 3hkzM1 ASN 151 H 0.01 0.26 -0.64 -0.55 8.53 7.61 3hkzM1 ASN 151 HA 0.00 0.10 0.42 -0.75 4.76 4.53 3hkzM1 ASN 151 HB2 0.01 0.12 0.11 -0.04 2.88 3.07 3hkzM1 ASN 151 HB3 0.00 0.01 0.15 -0.04 2.79 2.91 3hkzM1 ASN 151 HD21 0.02 0.09 -0.04 -0.04 7.03 7.06 3hkzM1 ASN 151 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 3hkzM1 VAL 152 H 0.00 0.44 -0.32 -0.55 8.24 7.81 3hkzM1 VAL 152 HA 0.00 0.05 0.70 -0.75 4.13 4.12 3hkzM1 VAL 152 HB 0.00 0.07 -0.25 -0.04 2.12 1.91 3hkzM1 VAL 152 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 3hkzM1 VAL 152 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 3hkzM1 VAL 153 H 0.00 0.30 -0.05 -0.55 8.24 7.94 3hkzM1 VAL 153 HA 0.00 0.02 0.93 -0.75 4.13 4.33 3hkzM1 VAL 153 HB -0.00 -0.01 -0.17 -0.04 2.12 1.90 3hkzM1 VAL 153 HG13 0.00 0.08 -0.07 -0.04 0.97 0.94 3hkzM1 VAL 153 HG23 0.00 0.05 -0.15 -0.04 0.95 0.81 3hkzM1 SER 154 H 0.00 0.27 0.10 -0.55 8.46 8.28 3hkzM1 SER 154 HA 0.00 0.21 0.63 -0.75 4.49 4.58 3hkzM1 SER 154 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 3hkzM1 SER 154 HB3 0.00 -0.09 0.04 -0.04 3.93 3.84 3hkzM1 SER 155 H 0.00 0.25 -0.06 -0.55 8.46 8.11 3hkzM1 SER 155 HA 0.00 0.06 0.24 -0.75 4.49 4.04 3hkzM1 SER 155 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 3hkzM1 SER 155 HB3 0.00 0.15 -0.03 -0.04 3.93 4.00 3hkzM1 THR 156 H 0.01 0.23 0.17 -0.55 8.28 8.14 3hkzM1 THR 156 HA 0.00 0.09 0.87 -0.75 4.39 4.60 3hkzM1 THR 156 HB 0.01 -0.01 -0.15 -0.04 4.32 4.12 3hkzM1 THR 156 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.02 3hkzM1 SER 157 H -0.00 0.77 0.39 -0.55 8.46 9.07 3hkzM1 SER 157 HA 0.00 0.15 0.95 -0.75 4.49 4.84 3hkzM1 SER 157 HB2 -0.00 -0.01 -0.09 -0.04 3.95 3.81 3hkzM1 SER 157 HB3 -0.00 0.05 0.01 -0.04 3.93 3.94 3hkzM1 ILE 158 H 0.00 0.22 0.17 -0.55 8.25 8.10 3hkzM1 ILE 158 HA -0.03 0.17 0.98 -0.75 4.18 4.56 3hkzM1 ILE 158 HB 0.00 0.00 0.09 -0.04 1.89 1.95 3hkzM1 ILE 158 HG12 0.00 -0.00 -0.31 -0.04 1.49 1.14 3hkzM1 ILE 158 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.04 3hkzM1 ILE 158 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 3hkzM1 ILE 158 HD13 -0.07 0.01 -0.06 -0.04 0.88 0.73 3hkzM1 ASP 159 H -0.04 0.93 0.28 -0.55 8.40 9.02 3hkzM1 ASP 159 HA -0.03 0.10 0.95 -0.75 4.63 4.90 3hkzM1 ASP 159 HB2 -0.03 0.14 -0.02 -0.04 2.71 2.76 3hkzM1 ASP 159 HB3 -0.04 -0.12 0.04 -0.04 2.70 2.54 3hkzM1 ILE 160 H -0.03 0.23 0.06 -0.55 8.25 7.96 3hkzM1 ILE 160 HA -0.06 0.03 0.17 -0.75 4.18 3.56 3hkzM1 ILE 160 HB -0.03 0.05 0.00 -0.04 1.89 1.87 3hkzM1 ILE 160 HG12 -0.02 -0.03 0.15 -0.04 1.49 1.55 3hkzM1 ILE 160 HG13 -0.01 0.05 0.05 -0.04 1.21 1.26 3hkzM1 ILE 160 HG23 -0.04 -0.00 0.03 -0.04 0.93 0.88 3hkzM1 ILE 160 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 3hkzM1 ALA 161 H -0.04 0.09 -0.16 -0.55 8.40 7.74 3hkzM1 ALA 161 HA -0.06 0.09 0.34 -0.75 4.34 3.95 3hkzM1 ALA 161 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3hkzM1 SER 162 H -0.10 0.81 0.26 -0.55 8.46 8.89 3hkzM1 SER 162 HA -0.15 -0.01 0.29 -0.75 4.49 3.86 3hkzM1 SER 162 HB2 -0.25 0.08 0.18 -0.04 3.95 3.92 3hkzM1 SER 162 HB3 -0.14 -0.05 0.08 -0.04 3.93 3.78 3hkzM1 MET 163 H -0.12 0.26 -0.25 -0.55 8.47 7.81 3hkzM1 MET 163 HA -0.16 0.16 0.42 -0.75 4.52 4.18 3hkzM1 MET 163 HB2 -0.06 -0.03 -0.09 -0.04 2.15 1.93 3hkzM1 MET 163 HB3 -0.03 0.00 -0.12 -0.04 2.03 1.84 3hkzM1 MET 163 HG2 -0.03 0.10 -0.11 -0.04 2.63 2.55 3hkzM1 MET 163 HG3 -0.01 -0.08 -0.08 -0.04 2.56 2.35 3hkzM1 MET 163 HE3 0.18 0.00 0.05 -0.04 2.10 2.29 3hkzM1 SER 164 H -0.05 0.03 0.12 -0.55 8.46 8.02 3hkzM1 SER 164 HA -0.08 0.05 0.43 -0.75 4.49 4.14 3hkzM1 SER 164 HB2 -0.08 0.06 0.01 -0.04 3.95 3.90 3hkzM1 SER 164 HB3 -0.09 -0.02 -0.03 -0.04 3.93 3.75 3hkzM1 ILE 165 H -0.05 0.13 0.20 -0.55 8.25 7.98 3hkzM1 ILE 165 HA -0.04 0.13 0.72 -0.75 4.18 4.23 3hkzM1 ILE 165 HB -0.06 0.05 0.01 -0.04 1.89 1.85 3hkzM1 ILE 165 HG12 -0.08 -0.04 -0.08 -0.04 1.49 1.25 3hkzM1 ILE 165 HG13 -0.08 -0.09 0.07 -0.04 1.21 1.07 3hkzM1 ILE 165 HG23 -0.04 0.01 -0.02 -0.04 0.93 0.83 3hkzM1 ILE 165 HD13 -0.10 0.04 0.01 -0.04 0.88 0.78 3hkzM1 ILE 166 H -0.02 0.63 0.28 -0.55 8.25 8.59 3hkzM1 ILE 166 HA -0.01 0.11 0.63 -0.75 4.18 4.15 3hkzM1 ILE 166 HB -0.01 -0.01 0.05 -0.04 1.89 1.87 3hkzM1 ILE 166 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.37 3hkzM1 ILE 166 HG13 -0.01 0.09 -0.03 -0.04 1.21 1.23 3hkzM1 ILE 166 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.66 3hkzM1 ILE 166 HD13 -0.01 -0.01 -0.33 -0.04 0.88 0.49 3hkzM1 LEU 167 H -0.01 0.29 -0.03 -0.55 8.37 8.07 3hkzM1 LEU 167 HA -0.01 0.12 1.06 -0.75 4.35 4.77 3hkzM1 LEU 167 HB2 -0.02 0.06 0.01 -0.04 1.64 1.65 3hkzM1 LEU 167 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.59 3hkzM1 LEU 167 HG -0.02 0.00 -0.33 -0.04 1.64 1.25 3hkzM1 LEU 167 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 3hkzM1 LEU 167 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 3hkzM1 GLN 168 H -0.00 0.37 0.18 -0.55 8.47 8.47 3hkzM1 GLN 168 HA -0.00 0.08 0.84 -0.75 4.36 4.53 3hkzM1 GLN 168 HB2 -0.00 0.06 0.07 -0.04 2.15 2.24 3hkzM1 GLN 168 HB3 -0.00 0.10 -0.18 -0.04 2.02 1.90 3hkzM1 GLN 168 HG2 -0.00 -0.15 -0.32 -0.04 2.40 1.89 3hkzM1 GLN 168 HG3 -0.00 -0.00 -0.20 -0.04 2.39 2.14 3hkzM1 GLN 168 HE21 -0.00 0.04 -0.08 -0.04 6.97 6.89 3hkzM1 GLN 168 HE22 -0.00 -0.09 -0.13 -0.04 7.69 7.43 3hkzM1 LEU 169 H -0.00 0.33 0.26 -0.55 8.37 8.42 3hkzM1 LEU 169 HA -0.00 0.01 0.53 -0.75 4.35 4.14 3hkzM1 LEU 169 HB2 -0.00 0.20 0.28 -0.04 1.64 2.09 3hkzM1 LEU 169 HB3 -0.00 0.22 0.13 -0.04 1.64 1.95 3hkzM1 LEU 169 HG -0.00 0.02 0.07 -0.04 1.64 1.69 3hkzM1 LEU 169 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 3hkzM1 LEU 169 HD23 0.00 -0.04 0.06 -0.04 0.89 0.86 3hkzM1 ASP 170 H -0.00 0.54 0.40 -0.55 8.40 8.80 3hkzM1 ASP 170 HA -0.00 0.11 0.66 -0.75 4.63 4.64 3hkzM1 ASP 170 HB2 -0.00 0.08 -0.00 -0.04 2.71 2.75 3hkzM1 ASP 170 HB3 -0.00 -0.10 0.06 -0.04 2.70 2.62 3hkzM1 ASN 171 H -0.00 0.07 0.19 -0.55 8.53 8.25 3hkzM1 ASN 171 HA -0.00 0.29 0.73 -0.75 4.76 5.03 3hkzM1 ASN 171 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.89 3hkzM1 ASN 171 HB3 -0.00 0.01 0.09 -0.04 2.79 2.84 3hkzM1 ASN 171 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.97 3hkzM1 ASN 171 HD22 -0.00 0.01 -0.17 -0.04 7.74 7.54 3hkzM1 GLU 172 H -0.00 -0.03 0.19 -0.55 8.60 8.21 3hkzM1 GLU 172 HA -0.00 0.28 1.12 -0.75 4.29 4.94 3hkzM1 GLU 172 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 3hkzM1 GLU 172 HB3 -0.00 0.07 0.03 -0.04 1.99 2.05 3hkzM1 GLU 172 HG2 -0.00 0.11 0.00 -0.04 2.34 2.40 3hkzM1 GLU 172 HG3 -0.00 0.00 -0.08 -0.04 2.34 2.22 3hkzM1 MET 173 H -0.00 0.05 0.12 -0.55 8.47 8.10 3hkzM1 MET 173 HA -0.00 0.18 0.80 -0.75 4.52 4.74 3hkzM1 MET 173 HB2 -0.00 -0.06 0.12 -0.04 2.15 2.17 3hkzM1 MET 173 HB3 -0.00 0.04 0.11 -0.04 2.03 2.14 3hkzM1 MET 173 HG2 -0.00 0.46 0.22 -0.04 2.63 3.26 3hkzM1 MET 173 HG3 -0.00 -0.06 0.22 -0.04 2.56 2.68 3hkzM1 MET 173 HE3 -0.00 0.03 0.06 -0.04 2.10 2.14 3hkzM1 LEU 174 H -0.00 -0.02 -0.38 -0.55 8.37 7.43 3hkzM1 LEU 174 HA -0.00 0.25 0.76 -0.75 4.35 4.61 3hkzM1 LEU 174 HB2 -0.00 0.27 0.17 -0.04 1.64 2.04 3hkzM1 LEU 174 HB3 -0.00 0.03 0.01 -0.04 1.64 1.63 3hkzM1 LEU 174 HG -0.00 -0.03 0.00 -0.04 1.64 1.57 3hkzM1 LEU 174 HD13 -0.00 0.13 -0.16 -0.04 0.93 0.85 3hkzM1 LEU 174 HD23 -0.00 -0.02 -0.22 -0.04 0.89 0.61 3hkzM1 LYS 175 H -0.00 0.03 -0.26 -0.55 8.42 7.62 3hkzM1 LYS 175 HA -0.01 0.15 0.74 -0.75 4.32 4.45 3hkzM1 LYS 175 HB2 -0.00 0.10 0.12 -0.04 1.87 2.05 3hkzM1 LYS 175 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 3hkzM1 LYS 175 HG2 -0.01 -0.00 0.07 -0.04 1.46 1.48 3hkzM1 LYS 175 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.49 3hkzM1 LYS 175 HD2 -0.00 0.06 0.05 -0.04 1.69 1.76 3hkzM1 LYS 175 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 3hkzM1 LYS 175 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 3hkzM1 LYS 175 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 3hkzM1 ASP 176 H -0.01 0.05 -0.22 -0.55 8.40 7.67 3hkzM1 ASP 176 HA -0.01 0.15 0.69 -0.75 4.63 4.71 3hkzM1 ASP 176 HB2 -0.01 0.13 0.23 -0.04 2.71 3.03 3hkzM1 ASP 176 HB3 -0.01 0.06 -0.06 -0.04 2.70 2.65 3hkzM1 LYS 177 H -0.01 0.08 -0.34 -0.55 8.42 7.60 3hkzM1 LYS 177 HA -0.02 0.23 0.76 -0.75 4.32 4.53 3hkzM1 LYS 177 HB2 -0.01 0.11 0.07 -0.04 1.87 2.00 3hkzM1 LYS 177 HB3 -0.01 0.05 0.16 -0.04 1.79 1.95 3hkzM1 LYS 177 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.41 3hkzM1 LYS 177 HG3 -0.01 -0.13 -0.23 -0.04 1.46 1.05 3hkzM1 LYS 177 HD2 -0.01 0.09 0.07 -0.04 1.69 1.79 3hkzM1 LYS 177 HD3 -0.02 0.01 0.07 -0.04 1.68 1.71 3hkzM1 LYS 177 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 3hkzM1 LYS 177 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 3hkzM1 GLY 178 H -0.01 0.01 -0.66 -0.55 8.43 7.23 3hkzM1 GLY 178 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.63 3hkzM1 GLY 178 HA3 -0.01 0.07 0.09 -0.51 4.01 3.65 3hkzM1 VAL 179 H -0.00 0.52 0.05 -0.55 8.24 8.26 3hkzM1 VAL 179 HA 0.00 0.04 0.43 -0.75 4.13 3.85 3hkzM1 VAL 179 HB 0.00 0.22 0.06 -0.04 2.12 2.36 3hkzM1 VAL 179 HG13 0.00 -0.01 -0.33 -0.04 0.97 0.60 3hkzM1 VAL 179 HG23 0.00 -0.17 -0.06 -0.04 0.95 0.68 3hkzM1 THR 180 H 0.00 0.23 -0.08 -0.55 8.28 7.88 3hkzM1 THR 180 HA -0.00 0.16 0.75 -0.75 4.39 4.55 3hkzM1 THR 180 HB 0.00 0.04 0.18 -0.04 4.32 4.50 3hkzM1 THR 180 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 3hkzM1 VAL 181 H 0.00 0.26 -0.30 -0.55 8.24 7.65 3hkzM1 VAL 181 HA 0.00 -0.03 0.32 -0.75 4.13 3.67 3hkzM1 VAL 181 HB 0.00 0.15 0.24 -0.04 2.12 2.47 3hkzM1 VAL 181 HG13 0.00 -0.06 0.03 -0.04 0.97 0.91 3hkzM1 VAL 181 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 3hkzM1 ASP 182 H 0.00 0.18 -0.07 -0.55 8.40 7.96 3hkzM1 ASP 182 HA 0.01 0.20 0.73 -0.75 4.63 4.81 3hkzM1 ASP 182 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 3hkzM1 ASP 182 HB3 0.01 0.10 0.09 -0.04 2.70 2.85 3hkzM1 ASP 183 H 0.00 -0.01 -0.21 -0.55 8.40 7.64 3hkzM1 ASP 183 HA 0.01 0.23 0.37 -0.75 4.63 4.49 3hkzM1 ASP 183 HB2 0.00 -0.09 0.03 -0.04 2.71 2.61 3hkzM1 ASP 183 HB3 -0.00 0.10 -0.15 -0.04 2.70 2.61 3hkzM1 VAL 184 H 0.00 0.10 -0.22 -0.55 8.24 7.57 3hkzM1 VAL 184 HA 0.01 0.12 0.41 -0.75 4.13 3.91 3hkzM1 VAL 184 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 3hkzM1 VAL 184 HG13 0.01 0.06 -0.03 -0.04 0.97 0.96 3hkzM1 VAL 184 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 3hkzM1 LYS 185 H 0.01 -0.07 -0.78 -0.55 8.42 7.02 3hkzM1 LYS 185 HA 0.01 0.08 0.37 -0.75 4.32 4.02 3hkzM1 LYS 185 HB2 0.01 0.07 0.09 -0.04 1.87 1.99 3hkzM1 LYS 185 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 3hkzM1 LYS 185 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 3hkzM1 LYS 185 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3hkzM1 LYS 185 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 3hkzM1 LYS 185 HD3 0.01 0.04 -0.06 -0.04 1.68 1.62 3hkzM1 LYS 185 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 3hkzM1 LYS 185 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3hkzM1 LYS 186 H 0.01 0.26 -0.45 -0.55 8.42 7.69 3hkzM1 LYS 186 HA 0.02 0.01 0.46 -0.75 4.32 4.05 3hkzM1 LYS 186 HB2 0.02 0.06 0.03 -0.04 1.87 1.93 3hkzM1 LYS 186 HB3 0.02 -0.01 0.24 -0.04 1.79 1.99 3hkzM1 LYS 186 HG2 0.02 -0.10 0.14 -0.04 1.46 1.47 3hkzM1 LYS 186 HG3 0.01 0.19 -0.05 -0.04 1.46 1.57 3hkzM1 LYS 186 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 3hkzM1 LYS 186 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 3hkzM1 LYS 186 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 3hkzM1 LYS 186 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 3hkzM1 ALA 187 H 0.02 0.25 -0.21 -0.55 8.40 7.90 3hkzM1 ALA 187 HA 0.02 0.10 0.46 -0.75 4.34 4.16 3hkzM1 ALA 187 HB3 0.00 -0.01 0.07 -0.04 1.41 1.42 3hkzM1 ILE 188 H 0.04 0.01 -0.11 -0.55 8.25 7.64 3hkzM1 ILE 188 HA 0.10 0.27 0.72 -0.75 4.18 4.51 3hkzM1 ILE 188 HB 0.04 0.03 -0.12 -0.04 1.89 1.79 3hkzM1 ILE 188 HG12 0.07 0.12 0.09 -0.04 1.49 1.73 3hkzM1 ILE 188 HG13 0.04 -0.03 0.01 -0.04 1.21 1.19 3hkzM1 ILE 188 HG23 0.04 -0.14 0.01 -0.04 0.93 0.80 3hkzM1 ILE 188 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 3hkzM1 GLY 189 H 0.05 0.05 0.08 -0.55 8.43 8.07 3hkzM1 GLY 189 HA2 0.04 -0.00 0.29 -0.51 4.01 3.83 3hkzM1 GLY 189 HA3 0.09 0.14 0.46 -0.51 4.01 4.19 3hkzM1 ARG 190 H 0.04 -0.08 -0.30 -0.55 8.46 7.57 3hkzM1 ARG 190 HA 0.01 -0.05 0.27 -0.75 4.34 3.82 3hkzM1 ARG 190 HB2 0.00 -0.02 -0.22 -0.04 1.90 1.62 3hkzM1 ARG 190 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 3hkzM1 ARG 190 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.66 3hkzM1 ARG 190 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.63 3hkzM1 ARG 190 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 3hkzM1 ARG 190 HD3 -0.03 0.04 -0.11 -0.04 3.22 3.08 3hkzM1 LEU 191 H -0.01 0.05 0.06 -0.55 8.37 7.92 3hkzM1 LEU 191 HA -0.03 0.02 0.34 -0.75 4.35 3.94 3hkzM1 LEU 191 HB2 -0.07 0.03 -0.18 -0.04 1.64 1.39 3hkzM1 LEU 191 HB3 -0.09 -0.13 0.20 -0.04 1.64 1.58 3hkzM1 LEU 191 HG -0.03 -0.02 0.05 -0.04 1.64 1.60 3hkzM1 LEU 191 HD13 -0.04 0.00 0.00 -0.04 0.93 0.86 3hkzM1 LEU 191 HD23 -0.03 0.01 0.02 -0.04 0.89 0.86 3hkzM1 LYS 192 H -0.20 -0.14 0.18 -0.55 8.42 7.71 3hkzM1 LYS 192 HA -0.61 0.24 0.64 -0.75 4.32 3.83 3hkzM1 LYS 192 HB2 -0.20 -0.00 -0.42 -0.04 1.87 1.21 3hkzM1 LYS 192 HB3 -0.08 0.16 -0.19 -0.04 1.79 1.65 3hkzM1 LYS 192 HG2 -0.13 -0.20 0.02 -0.04 1.46 1.11 3hkzM1 LYS 192 HG3 -0.13 0.01 -0.10 -0.04 1.46 1.20 3hkzM1 LYS 192 HD2 -0.02 0.21 0.04 -0.04 1.69 1.88 3hkzM1 LYS 192 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 3hkzM1 LYS 192 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3hkzM1 LYS 192 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3hkzM1 LEU 193 H -0.26 -0.01 0.12 -0.55 8.37 7.68 3hkzM1 LEU 193 HA -0.16 -0.01 0.36 -0.75 4.35 3.79 3hkzM1 LEU 193 HB2 -0.44 0.24 0.19 -0.04 1.64 1.58 3hkzM1 LEU 193 HB3 -0.15 -0.01 0.09 -0.04 1.64 1.53 3hkzM1 LEU 193 HG -0.12 -0.02 0.03 -0.04 1.64 1.48 3hkzM1 LEU 193 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 3hkzM1 LEU 193 HD23 -0.05 -0.01 0.06 -0.04 0.89 0.85 3hkzM1 GLY 194 H -0.48 0.16 -1.45 -0.55 8.43 6.11 3hkzM1 GLY 194 HA2 -0.03 0.09 0.42 -0.51 4.01 3.97 3hkzM1 GLY 194 HA3 0.04 0.00 0.31 -0.51 4.01 3.85 3hkzM1 ASP 195 H 0.33 0.11 0.06 -0.55 8.40 8.35 3hkzM1 ASP 195 HA 0.13 0.12 0.47 -0.75 4.63 4.59 3hkzM1 ASP 195 HB2 0.19 -0.09 0.31 -0.04 2.71 3.08 3hkzM1 ASP 195 HB3 0.13 0.01 0.13 -0.04 2.70 2.94 3hkzM1 PHE 196 H 0.20 0.12 0.21 -0.55 8.34 8.32 3hkzM1 PHE 196 HA 0.01 0.00 0.32 -0.75 4.62 4.19 3hkzM1 PHE 196 HB2 0.01 0.21 -0.19 -0.04 3.15 3.13 3hkzM1 PHE 196 HB3 0.01 0.06 0.20 -0.04 3.06 3.29 3hkzM1 PHE 196 HD2 0.01 -0.13 -0.09 -0.04 7.28 7.02 3hkzM1 PHE 196 HE2 0.00 -0.05 -0.03 -0.04 7.38 7.26 3hkzM1 PHE 196 HZ -0.00 -0.09 -0.01 -0.04 7.32 7.18 3hkzM1 MET 197 H 0.08 0.10 0.12 -0.55 8.47 8.22 3hkzM1 MET 197 HA 0.06 0.21 0.95 -0.75 4.52 4.98 3hkzM1 MET 197 HB2 0.06 -0.05 0.11 -0.04 2.15 2.23 3hkzM1 MET 197 HB3 0.04 -0.01 -0.06 -0.04 2.03 1.95 3hkzM1 MET 197 HG2 0.06 0.13 -0.11 -0.04 2.63 2.67 3hkzM1 MET 197 HG3 0.04 -0.03 -0.05 -0.04 2.56 2.48 3hkzM1 MET 197 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.02 3hkzM1 ILE 198 H 0.03 0.19 0.17 -0.55 8.25 8.09 3hkzM1 ILE 198 HA -0.00 0.14 0.58 -0.75 4.18 4.14 3hkzM1 ILE 198 HB 0.01 -0.01 0.15 -0.04 1.89 2.00 3hkzM1 ILE 198 HG12 0.00 0.09 -0.03 -0.04 1.49 1.51 3hkzM1 ILE 198 HG13 -0.01 -0.05 -0.28 -0.04 1.21 0.84 3hkzM1 ILE 198 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 3hkzM1 ILE 198 HD13 0.04 0.01 0.07 -0.04 0.88 0.97 3hkzM1 GLU 199 H 0.00 0.45 0.21 -0.55 8.60 8.71 3hkzM1 GLU 199 HA 0.01 0.14 0.94 -0.75 4.29 4.62 3hkzM1 GLU 199 HB2 0.01 0.16 0.09 -0.04 2.09 2.31 3hkzM1 GLU 199 HB3 0.01 -0.04 -0.07 -0.04 1.99 1.84 3hkzM1 GLU 199 HG2 0.01 0.04 -0.13 -0.04 2.34 2.21 3hkzM1 GLU 199 HG3 0.01 -0.03 -0.33 -0.04 2.34 1.96 3hkzM1 GLU 200 H 0.00 0.19 0.09 -0.55 8.60 8.33 3hkzM1 GLU 200 HA -0.00 0.03 0.63 -0.75 4.29 4.19 3hkzM1 GLU 200 HB2 0.00 -0.00 0.20 -0.04 2.09 2.24 3hkzM1 GLU 200 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 3hkzM1 GLU 200 HG2 0.00 0.00 -0.01 -0.04 2.34 2.30 3hkzM1 GLU 200 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.27 3hkzM1 SER 201 H -0.00 0.07 -0.04 -0.55 8.46 7.95 3hkzM1 SER 201 HA 0.00 0.21 0.61 -0.75 4.49 4.56 3hkzM1 SER 201 HB2 0.00 -0.14 -0.01 -0.04 3.95 3.76 3hkzM1 SER 201 HB3 0.00 -0.13 0.17 -0.04 3.93 3.93 3hkzM1 GLU 202 H 0.00 0.10 0.06 -0.55 8.60 8.21 3hkzM1 GLU 202 HA 0.00 0.24 0.89 -0.75 4.29 4.67 3hkzM1 GLU 202 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 3hkzM1 GLU 202 HB3 0.00 -0.01 0.21 -0.04 1.99 2.15 3hkzM1 GLU 202 HG2 0.00 -0.00 0.01 -0.04 2.34 2.30 3hkzM1 GLU 202 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 3hkzM1 ASP 203 H -0.00 0.31 0.03 -0.55 8.40 8.20 3hkzM1 ASP 203 HA -0.00 0.05 0.38 -0.75 4.63 4.30 3hkzM1 ASP 203 HB2 -0.00 0.32 0.60 -0.04 2.71 3.59 3hkzM1 ASP 203 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 3hkzM1 SER 204 H -0.00 -0.01 -0.77 -0.55 8.46 7.13 3hkzM1 SER 204 HA -0.00 0.10 0.63 -0.75 4.49 4.47 3hkzM1 SER 204 HB2 -0.00 -0.16 -0.06 -0.04 3.95 3.69 3hkzM1 SER 204 HB3 -0.00 0.08 -0.11 -0.04 3.93 3.85 3hkzM1 THR 205 H -0.01 0.02 0.03 -0.55 8.28 7.78 3hkzM1 THR 205 HA -0.00 -0.01 0.72 -0.75 4.39 4.34 3hkzM1 THR 205 HB -0.01 -0.04 0.15 -0.04 4.32 4.37 3hkzM1 THR 205 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 3hkzM1 LEU 206 H -0.00 -0.03 0.17 -0.55 8.37 7.96 3hkzM1 LEU 206 HA -0.01 0.01 0.56 -0.75 4.35 4.16 3hkzM1 LEU 206 HB2 0.00 0.00 0.13 -0.04 1.64 1.74 3hkzM1 LEU 206 HB3 0.01 0.08 -0.03 -0.04 1.64 1.66 3hkzM1 LEU 206 HG 0.00 0.04 0.04 -0.04 1.64 1.68 3hkzM1 LEU 206 HD13 0.00 -0.05 0.03 -0.04 0.93 0.87 3hkzM1 LEU 206 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 3hkzM1 ASN 207 H -0.01 0.44 0.38 -0.55 8.53 8.79 3hkzM1 ASN 207 HA -0.00 0.19 1.10 -0.75 4.76 5.30 3hkzM1 ASN 207 HB2 -0.05 -0.19 0.11 -0.04 2.88 2.72 3hkzM1 ASN 207 HB3 -0.05 0.05 0.10 -0.04 2.79 2.85 3hkzM1 ASN 207 HD21 -0.03 0.04 -0.06 -0.04 7.03 6.94 3hkzM1 ASN 207 HD22 -0.03 -0.04 -0.06 -0.04 7.74 7.57 3hkzM1 ILE 208 H 0.03 0.36 0.29 -0.55 8.25 8.37 3hkzM1 ILE 208 HA 0.08 0.44 1.19 -0.75 4.18 5.14 3hkzM1 ILE 208 HB 0.08 0.01 0.14 -0.04 1.89 2.08 3hkzM1 ILE 208 HG12 0.24 0.11 0.10 -0.04 1.49 1.91 3hkzM1 ILE 208 HG13 0.09 -0.01 -0.17 -0.04 1.21 1.07 3hkzM1 ILE 208 HG23 0.26 -0.02 -0.08 -0.04 0.93 1.04 3hkzM1 ILE 208 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 3hkzM1 ASN 209 H 0.04 0.39 -0.06 -0.55 8.53 8.35 3hkzM1 ASN 209 HA 0.07 0.09 0.75 -0.75 4.76 4.92 3hkzM1 ASN 209 HB2 -0.06 -0.03 -0.01 -0.04 2.88 2.74 3hkzM1 ASN 209 HB3 -0.01 0.07 0.10 -0.04 2.79 2.90 3hkzM1 ASN 209 HD21 -0.10 -0.00 -0.15 -0.04 7.03 6.73 3hkzM1 ASN 209 HD22 -0.03 -0.00 0.02 -0.04 7.74 7.68 3hkzM1 PHE 210 H 0.28 0.04 -0.11 -0.55 8.34 7.99 3hkzM1 PHE 210 HA 0.00 0.19 0.54 -0.75 4.62 4.60 3hkzM1 PHE 210 HB2 0.01 0.01 0.13 -0.04 3.15 3.26 3hkzM1 PHE 210 HB3 0.01 -0.38 0.26 -0.04 3.06 2.90 3hkzM1 PHE 210 HD2 0.00 -0.08 0.05 -0.04 7.28 7.21 3hkzM1 PHE 210 HE2 -0.00 -0.01 0.03 -0.04 7.38 7.36 3hkzM1 PHE 210 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 3hkzM1 ALA 211 H 0.28 0.07 0.08 -0.55 8.40 8.28 3hkzM1 ALA 211 HA 0.10 -0.08 0.37 -0.75 4.34 3.97 3hkzM1 ALA 211 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 3hkzM1 ASN 212 H 0.06 -0.02 -0.01 -0.55 8.53 8.02 3hkzM1 ASN 212 HA 0.02 0.22 0.19 -0.75 4.76 4.43 3hkzM1 ASN 212 HB2 0.03 0.00 0.11 -0.04 2.88 2.98 3hkzM1 ASN 212 HB3 0.02 -0.15 0.21 -0.04 2.79 2.82 3hkzM1 ASN 212 HD21 -0.03 0.25 0.15 -0.04 7.03 7.37 3hkzM1 ASN 212 HD22 -0.02 -0.07 0.06 -0.04 7.74 7.68 3hkzM1 ILE 213 H 0.01 0.12 0.11 -0.55 8.25 7.95 3hkzM1 ILE 213 HA 0.01 0.01 0.36 -0.75 4.18 3.80 3hkzM1 ILE 213 HB 0.01 -0.04 -0.00 -0.04 1.89 1.82 3hkzM1 ILE 213 HG12 0.01 -0.05 0.10 -0.04 1.49 1.51 3hkzM1 ILE 213 HG13 0.01 0.01 0.04 -0.04 1.21 1.22 3hkzM1 ILE 213 HG23 0.01 0.06 -0.01 -0.04 0.93 0.94 3hkzM1 ILE 213 HD13 0.00 0.00 0.08 -0.04 0.88 0.92 3hkzM1 ASP 214 H 0.02 0.50 -1.03 -0.55 8.40 7.34 3hkzM1 ASP 214 HA 0.01 0.18 0.81 -0.75 4.63 4.87 3hkzM1 ASP 214 HB2 0.03 -0.03 0.21 -0.04 2.71 2.87 3hkzM1 ASP 214 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 3hkzM1 SER 215 H -0.00 0.03 -0.29 -0.55 8.46 7.65 3hkzM1 SER 215 HA -0.01 0.13 0.63 -0.75 4.49 4.49 3hkzM1 SER 215 HB2 -0.04 -0.02 0.03 -0.04 3.95 3.88 3hkzM1 SER 215 HB3 -0.00 0.15 -0.23 -0.04 3.93 3.80 3hkzM1 ILE 216 H -0.03 0.30 -0.08 -0.55 8.25 7.89 3hkzM1 ILE 216 HA -0.04 0.10 0.71 -0.75 4.18 4.20 3hkzM1 ILE 216 HB -0.02 0.02 0.07 -0.04 1.89 1.92 3hkzM1 ILE 216 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 3hkzM1 ILE 216 HG13 -0.02 0.19 -0.04 -0.04 1.21 1.30 3hkzM1 ILE 216 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3hkzM1 ILE 216 HD13 -0.01 -0.05 -0.27 -0.04 0.88 0.51 3hkzM1 ALA 217 H -0.06 0.13 0.01 -0.55 8.40 7.93 3hkzM1 ALA 217 HA -0.09 0.03 0.29 -0.75 4.34 3.81 3hkzM1 ALA 217 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.37 3hkzM1 ALA 218 H -0.13 0.07 0.15 -0.55 8.40 7.95 3hkzM1 ALA 218 HA -0.30 -0.10 0.44 -0.75 4.34 3.62 3hkzM1 ALA 218 HB3 -0.03 0.06 0.06 -0.04 1.41 1.45 3hkzM1 LEU 219 H -0.60 0.10 0.03 -0.55 8.37 7.35 3hkzM1 LEU 219 HA -0.15 0.29 0.81 -0.75 4.35 4.55 3hkzM1 LEU 219 HB2 -0.30 -0.03 -0.05 -0.04 1.64 1.23 3hkzM1 LEU 219 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 3hkzM1 LEU 219 HG -0.12 0.13 -0.11 -0.04 1.64 1.50 3hkzM1 LEU 219 HD13 -0.15 0.01 -0.34 -0.04 0.93 0.41 3hkzM1 LEU 219 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.64 3hkzM1 PHE 220 H -0.63 0.15 -0.08 -0.55 8.34 7.21 3hkzM1 PHE 220 HA -0.01 0.13 0.61 -0.75 4.62 4.59 3hkzM1 PHE 220 HB2 -0.00 0.07 -0.05 -0.04 3.15 3.13 3hkzM1 PHE 220 HB3 -0.01 0.08 0.11 -0.04 3.06 3.20 3hkzM1 PHE 220 HD2 -0.01 0.05 -0.03 -0.04 7.28 7.26 3hkzM1 PHE 220 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.36 3hkzM1 PHE 220 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 3hkzM1 LYS 221 H -0.00 0.15 -0.38 -0.55 8.42 7.64 3hkzM1 LYS 221 HA 0.05 0.18 0.74 -0.75 4.32 4.55 3hkzM1 LYS 221 HB2 0.01 0.16 0.03 -0.04 1.87 2.02 3hkzM1 LYS 221 HB3 0.02 0.06 0.07 -0.04 1.79 1.91 3hkzM1 LYS 221 HG2 0.03 0.06 0.01 -0.04 1.46 1.52 3hkzM1 LYS 221 HG3 0.06 0.03 -0.02 -0.04 1.46 1.48 3hkzM1 LYS 221 HD2 0.08 -0.26 -0.16 -0.04 1.69 1.31 3hkzM1 LYS 221 HD3 0.04 0.10 -0.03 -0.04 1.68 1.75 3hkzM1 LYS 221 HE2 0.07 0.06 -0.04 -0.04 2.99 3.04 3hkzM1 LYS 221 HE3 0.10 0.03 -0.11 -0.04 2.99 2.98 3hkzM1 LEU 222 H -0.02 0.06 -0.43 -0.55 8.37 7.43 3hkzM1 LEU 222 HA 0.00 0.15 0.77 -0.75 4.35 4.52 3hkzM1 LEU 222 HB2 -0.05 -0.01 0.09 -0.04 1.64 1.63 3hkzM1 LEU 222 HB3 -0.04 0.04 0.17 -0.04 1.64 1.77 3hkzM1 LEU 222 HG 0.02 0.12 -0.24 -0.04 1.64 1.50 3hkzM1 LEU 222 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.77 3hkzM1 LEU 222 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 3hkzM1 ARG 223 H 0.02 -0.12 -0.07 -0.55 8.46 7.74 3hkzM1 ARG 223 HA -0.02 0.16 0.41 -0.75 4.34 4.14 3hkzM1 ARG 223 HB2 -0.02 0.12 0.03 -0.04 1.90 1.99 3hkzM1 ARG 223 HB3 0.06 -0.03 -0.00 -0.04 1.80 1.79 3hkzM1 ARG 223 HG2 0.03 -0.01 0.01 -0.04 1.67 1.65 3hkzM1 ARG 223 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 3hkzM1 ARG 223 HD2 -0.00 0.00 -0.07 -0.04 3.22 3.11 3hkzM1 ARG 223 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.08 3hkzM1 ASP 224 H 0.04 -0.06 -0.17 -0.55 8.40 7.66 3hkzM1 ASP 224 HA 0.03 0.12 0.59 -0.75 4.63 4.62 3hkzM1 ASP 224 HB2 0.05 0.22 0.12 -0.04 2.71 3.06 3hkzM1 ASP 224 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 3hkzM1 LYS 225 H 0.02 0.23 -0.12 -0.55 8.42 7.99 3hkzM1 LYS 225 HA 0.02 0.02 0.15 -0.75 4.32 3.76 3hkzM1 LYS 225 HB2 0.02 0.01 -0.01 -0.04 1.87 1.85 3hkzM1 LYS 225 HB3 0.04 0.10 -0.01 -0.04 1.79 1.88 3hkzM1 LYS 225 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 3hkzM1 LYS 225 HG3 0.03 -0.10 0.05 -0.04 1.46 1.39 3hkzM1 LYS 225 HD2 0.04 0.11 0.12 -0.04 1.69 1.91 3hkzM1 LYS 225 HD3 0.06 0.03 0.02 -0.04 1.68 1.74 3hkzM1 LYS 225 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 3hkzM1 LYS 225 HE3 0.03 -0.01 0.07 -0.04 2.99 3.04 3hkzM1 ILE 226 H -0.00 -0.09 -1.12 -0.55 8.25 6.49 3hkzM1 ILE 226 HA -0.02 0.17 0.34 -0.75 4.18 3.91 3hkzM1 ILE 226 HB -0.02 0.05 -0.09 -0.04 1.89 1.79 3hkzM1 ILE 226 HG12 -0.04 -0.26 -0.48 -0.04 1.49 0.67 3hkzM1 ILE 226 HG13 -0.05 0.07 0.03 -0.04 1.21 1.21 3hkzM1 ILE 226 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.75 3hkzM1 ILE 226 HD13 -0.12 0.02 -0.11 -0.04 0.88 0.63 3hkzM1 LEU 227 H 0.01 0.31 -0.10 -0.55 8.37 8.03 3hkzM1 LEU 227 HA 0.01 0.17 1.00 -0.75 4.35 4.77 3hkzM1 LEU 227 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 3hkzM1 LEU 227 HB3 0.01 -0.23 0.06 -0.04 1.64 1.44 3hkzM1 LEU 227 HG 0.00 0.04 -0.25 -0.04 1.64 1.39 3hkzM1 LEU 227 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 3hkzM1 LEU 227 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 3hkzM1 ASN 228 H 0.01 0.57 0.22 -0.55 8.53 8.79 3hkzM1 ASN 228 HA 0.01 0.02 0.26 -0.75 4.76 4.30 3hkzM1 ASN 228 HB2 0.02 -0.00 -0.02 -0.04 2.88 2.83 3hkzM1 ASN 228 HB3 0.01 0.03 -0.06 -0.04 2.79 2.73 3hkzM1 ASN 228 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 3hkzM1 ASN 228 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 3hkzM1 THR 229 H 0.02 0.09 -0.17 -0.55 8.28 7.68 3hkzM1 THR 229 HA 0.01 0.26 0.83 -0.75 4.39 4.74 3hkzM1 THR 229 HB 0.01 0.02 0.07 -0.04 4.32 4.38 3hkzM1 THR 229 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 3hkzM1 LYS 230 H 0.01 0.12 -0.44 -0.55 8.42 7.56 3hkzM1 LYS 230 HA 0.02 0.13 0.83 -0.75 4.32 4.54 3hkzM1 LYS 230 HB2 0.01 0.01 -0.08 -0.04 1.87 1.77 3hkzM1 LYS 230 HB3 0.01 0.10 -0.01 -0.04 1.79 1.85 3hkzM1 LYS 230 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 3hkzM1 LYS 230 HG3 0.02 0.21 -0.08 -0.04 1.46 1.57 3hkzM1 LYS 230 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3hkzM1 LYS 230 HD3 0.02 0.10 0.01 -0.04 1.68 1.77 3hkzM1 LYS 230 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.90 3hkzM1 LYS 230 HE3 0.05 0.05 -0.13 -0.04 2.99 2.92 3hkzM1 ILE 231 H 0.02 0.13 0.09 -0.55 8.25 7.93 3hkzM1 ILE 231 HA 0.03 0.20 0.52 -0.75 4.18 4.18 3hkzM1 ILE 231 HB 0.03 -0.04 -0.12 -0.04 1.89 1.72 3hkzM1 ILE 231 HG12 0.00 -0.03 -0.13 -0.04 1.49 1.29 3hkzM1 ILE 231 HG13 0.02 -0.04 -0.44 -0.04 1.21 0.71 3hkzM1 ILE 231 HG23 0.06 -0.07 -0.15 -0.04 0.93 0.73 3hkzM1 ILE 231 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 3hkzM1 LYS 232 H 0.06 0.39 0.06 -0.55 8.42 8.38 3hkzM1 LYS 232 HA 0.03 0.21 0.92 -0.75 4.32 4.73 3hkzM1 LYS 232 HB2 0.02 -0.04 -0.27 -0.04 1.87 1.55 3hkzM1 LYS 232 HB3 0.03 -0.07 0.03 -0.04 1.79 1.75 3hkzM1 LYS 232 HG2 0.02 0.07 -0.17 -0.04 1.46 1.35 3hkzM1 LYS 232 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.36 3hkzM1 LYS 232 HD2 0.01 0.07 -0.12 -0.04 1.69 1.61 3hkzM1 LYS 232 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 3hkzM1 LYS 232 HE2 0.01 -0.15 -0.19 -0.04 2.99 2.62 3hkzM1 LYS 232 HE3 0.01 0.05 -0.26 -0.04 2.99 2.76 3hkzM1 GLY 233 H 0.08 0.08 0.02 -0.55 8.43 8.07 3hkzM1 GLY 233 HA2 0.08 0.15 0.85 -0.51 4.01 4.59 3hkzM1 GLY 233 HA3 0.11 0.26 0.40 -0.51 4.01 4.26 3hkzM1 ILE 234 H 0.06 0.21 -0.29 -0.55 8.25 7.68 3hkzM1 ILE 234 HA 0.01 -0.09 0.06 -0.75 4.18 3.40 3hkzM1 ILE 234 HB -0.03 0.03 -0.01 -0.04 1.89 1.84 3hkzM1 ILE 234 HG12 0.01 -0.06 -0.14 -0.04 1.49 1.26 3hkzM1 ILE 234 HG13 0.03 0.06 -0.17 -0.04 1.21 1.09 3hkzM1 ILE 234 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.71 3hkzM1 ILE 234 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 3hkzM1 LYS 235 H -0.49 0.01 0.07 -0.55 8.42 7.46 3hkzM1 LYS 235 HA -0.33 0.06 0.19 -0.75 4.32 3.49 3hkzM1 LYS 235 HB2 -1.33 0.10 -0.03 -0.04 1.87 0.58 3hkzM1 LYS 235 HB3 -0.59 -0.15 -0.05 -0.04 1.79 0.97 3hkzM1 LYS 235 HG2 -0.17 0.04 0.17 -0.04 1.46 1.46 3hkzM1 LYS 235 HG3 -0.08 0.10 0.08 -0.04 1.46 1.52 3hkzM1 LYS 235 HD2 -0.11 -0.14 -0.02 -0.04 1.69 1.37 3hkzM1 LYS 235 HD3 -0.06 0.03 0.00 -0.04 1.68 1.61 3hkzM1 LYS 235 HE2 0.01 0.16 -0.21 -0.04 2.99 2.91 3hkzM1 LYS 235 HE3 0.03 0.06 -0.11 -0.04 2.99 2.93 3hkzM1 GLY 236 H -1.02 0.04 0.07 -0.55 8.43 6.97 3hkzM1 GLY 236 HA2 -0.08 0.11 0.35 -0.51 4.01 3.88 3hkzM1 GLY 236 HA3 -0.09 0.09 0.48 -0.51 4.01 3.97 3hkzM1 ILE 237 H 0.55 0.01 0.05 -0.55 8.25 8.32 3hkzM1 ILE 237 HA 0.11 0.17 0.27 -0.75 4.18 3.98 3hkzM1 ILE 237 HB 0.06 0.11 -0.17 -0.04 1.89 1.84 3hkzM1 ILE 237 HG12 0.20 -0.01 -0.03 -0.04 1.49 1.61 3hkzM1 ILE 237 HG13 -0.02 -0.44 0.06 -0.04 1.21 0.77 3hkzM1 ILE 237 HG23 0.11 -0.01 -0.23 -0.04 0.93 0.76 3hkzM1 ILE 237 HD13 -0.07 0.09 -0.23 -0.04 0.88 0.63 3hkzM1 LYS 238 H 0.16 -0.20 -0.05 -0.55 8.42 7.77 3hkzM1 LYS 238 HA -0.08 -0.23 0.03 -0.75 4.32 3.29 3hkzM1 LYS 238 HB2 0.02 0.10 0.02 -0.04 1.87 1.97 3hkzM1 LYS 238 HB3 0.02 0.00 -0.18 -0.04 1.79 1.59 3hkzM1 LYS 238 HG2 0.10 0.11 -0.96 -0.04 1.46 0.66 3hkzM1 LYS 238 HG3 0.05 0.01 -0.15 -0.04 1.46 1.33 3hkzM1 LYS 238 HD2 0.09 0.17 -0.15 -0.04 1.69 1.75 3hkzM1 LYS 238 HD3 0.21 -0.29 -0.16 -0.04 1.68 1.40 3hkzM1 LYS 238 HE2 0.13 -0.00 -0.38 -0.04 2.99 2.70 3hkzM1 LYS 238 HE3 0.07 0.03 -0.13 -0.04 2.99 2.91 3hkzM1 ARG 239 H -0.07 0.09 0.00 -0.55 8.46 7.93 3hkzM1 ARG 239 HA -0.04 0.01 0.42 -0.75 4.34 3.97 3hkzM1 ARG 239 HB2 -0.02 0.23 0.07 -0.04 1.90 2.13 3hkzM1 ARG 239 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 3hkzM1 ARG 239 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.61 3hkzM1 ARG 239 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 3hkzM1 ARG 239 HD2 -0.00 0.02 -0.10 -0.04 3.22 3.10 3hkzM1 ARG 239 HD3 -0.01 -0.15 -0.27 -0.04 3.22 2.75 3hkzM1 ALA 240 H -0.04 0.19 0.10 -0.55 8.40 8.10 3hkzM1 ALA 240 HA -0.03 0.20 0.97 -0.75 4.34 4.73 3hkzM1 ALA 240 HB3 -0.07 0.03 -0.00 -0.04 1.41 1.32 3hkzM1 ILE 241 H -0.01 0.31 0.19 -0.55 8.25 8.19 3hkzM1 ILE 241 HA -0.00 0.10 0.61 -0.75 4.18 4.13 3hkzM1 ILE 241 HB 0.00 0.01 0.04 -0.04 1.89 1.90 3hkzM1 ILE 241 HG12 0.00 0.03 -0.03 -0.04 1.49 1.45 3hkzM1 ILE 241 HG13 -0.00 0.02 -0.02 -0.04 1.21 1.16 3hkzM1 ILE 241 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.80 3hkzM1 ILE 241 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.68 3hkzM1 VAL 242 H 0.02 0.20 0.17 -0.55 8.24 8.08 3hkzM1 VAL 242 HA 0.05 0.32 0.82 -0.75 4.13 4.57 3hkzM1 VAL 242 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 3hkzM1 VAL 242 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 3hkzM1 VAL 242 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 3hkzM1 GLN 243 H 0.08 0.54 0.21 -0.55 8.47 8.75 3hkzM1 GLN 243 HA 0.10 0.11 0.64 -0.75 4.36 4.45 3hkzM1 GLN 243 HB2 0.03 -0.01 -0.10 -0.04 2.15 2.03 3hkzM1 GLN 243 HB3 0.01 0.05 -0.05 -0.04 2.02 1.98 3hkzM1 GLN 243 HG2 0.03 -0.06 0.15 -0.04 2.40 2.48 3hkzM1 GLN 243 HG3 0.04 0.17 0.01 -0.04 2.39 2.57 3hkzM1 GLN 243 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 3hkzM1 GLN 243 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 3hkzM1 LYS 244 H -0.04 0.15 0.12 -0.55 8.42 8.10 3hkzM1 LYS 244 HA -0.42 0.00 0.29 -0.75 4.32 3.44 3hkzM1 LYS 244 HB2 -0.50 0.00 0.05 -0.04 1.87 1.38 3hkzM1 LYS 244 HB3 -0.24 0.02 0.11 -0.04 1.79 1.64 3hkzM1 LYS 244 HG2 -0.43 -0.07 -0.34 -0.04 1.46 0.58 3hkzM1 LYS 244 HG3 -1.52 0.01 -0.12 -0.04 1.46 -0.21 3hkzM1 LYS 244 HD2 -0.28 0.02 -0.02 -0.04 1.69 1.37 3hkzM1 LYS 244 HD3 -0.20 0.01 -0.04 -0.04 1.68 1.42 3hkzM1 LYS 244 HE2 -0.14 -0.10 -0.00 -0.04 2.99 2.71 3hkzM1 LYS 244 HE3 -0.31 0.02 -0.02 -0.04 2.99 2.64 3hkzM1 LYS 245 H -0.17 0.28 0.03 -0.55 8.42 8.01 3hkzM1 LYS 245 HA -0.10 0.10 0.69 -0.75 4.32 4.26 3hkzM1 LYS 245 HB2 -0.04 0.02 -0.07 -0.04 1.87 1.74 3hkzM1 LYS 245 HB3 -0.07 0.13 0.04 -0.04 1.79 1.85 3hkzM1 LYS 245 HG2 -0.06 -0.03 -0.06 -0.04 1.46 1.27 3hkzM1 LYS 245 HG3 -0.04 -0.00 0.05 -0.04 1.46 1.42 3hkzM1 LYS 245 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 3hkzM1 LYS 245 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.56 3hkzM1 LYS 245 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 3hkzM1 LYS 245 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3hkzM1 GLY 246 H -0.09 0.15 0.02 -0.55 8.43 7.97 3hkzM1 GLY 246 HA2 -0.06 -0.00 0.29 -0.51 4.01 3.73 3hkzM1 GLY 246 HA3 -0.06 0.10 0.28 -0.51 4.01 3.82 3hkzM1 ASP 247 H -0.11 0.04 -0.11 -0.55 8.40 7.67 3hkzM1 ASP 247 HA -0.11 -0.04 0.22 -0.75 4.63 3.94 3hkzM1 ASP 247 HB2 -0.02 -0.06 0.01 -0.04 2.71 2.61 3hkzM1 ASP 247 HB3 0.01 0.07 0.20 -0.04 2.70 2.94 3hkzM1 GLU 248 H -0.12 0.20 -0.71 -0.55 8.60 7.43 3hkzM1 GLU 248 HA 0.09 0.01 0.30 -0.75 4.29 3.93 3hkzM1 GLU 248 HB2 -0.04 0.16 0.09 -0.04 2.09 2.25 3hkzM1 GLU 248 HB3 -0.02 -0.06 0.17 -0.04 1.99 2.04 3hkzM1 GLU 248 HG2 0.03 -0.11 0.11 -0.04 2.34 2.34 3hkzM1 GLU 248 HG3 0.00 0.13 0.05 -0.04 2.34 2.48 3hkzM1 TYR 249 H 0.38 0.41 0.16 -0.55 8.29 8.69 3hkzM1 TYR 249 HA 0.01 -0.18 0.24 -0.75 4.56 3.88 3hkzM1 TYR 249 HB2 0.01 0.07 -0.13 -0.04 3.06 2.97 3hkzM1 TYR 249 HB3 0.01 -0.01 -0.12 -0.04 2.98 2.83 3hkzM1 TYR 249 HD2 0.01 0.08 -0.18 -0.04 7.15 7.02 3hkzM1 TYR 249 HE2 0.00 0.12 -0.03 -0.04 6.85 6.90 3hkzM1 ILE 250 H 0.15 0.28 0.20 -0.55 8.25 8.33 3hkzM1 ILE 250 HA 0.16 0.19 1.03 -0.75 4.18 4.80 3hkzM1 ILE 250 HB 0.10 -0.03 0.00 -0.04 1.89 1.93 3hkzM1 ILE 250 HG12 0.03 -0.24 -0.25 -0.04 1.49 0.99 3hkzM1 ILE 250 HG13 0.05 -0.07 -0.05 -0.04 1.21 1.11 3hkzM1 ILE 250 HG23 0.33 0.04 0.05 -0.04 0.93 1.31 3hkzM1 ILE 250 HD13 -0.01 0.06 0.01 -0.04 0.88 0.90 3hkzM1 ILE 251 H 0.10 0.54 0.33 -0.55 8.25 8.67 3hkzM1 ILE 251 HA 0.04 0.22 1.01 -0.75 4.18 4.70 3hkzM1 ILE 251 HB 0.04 0.09 0.14 -0.04 1.89 2.12 3hkzM1 ILE 251 HG12 0.00 0.20 0.12 -0.04 1.49 1.77 3hkzM1 ILE 251 HG13 0.02 -0.08 -0.05 -0.04 1.21 1.06 3hkzM1 ILE 251 HG23 -0.01 -0.10 -0.13 -0.04 0.93 0.65 3hkzM1 ILE 251 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 3hkzM1 LEU 252 H 0.01 0.50 0.30 -0.55 8.37 8.63 3hkzM1 LEU 252 HA -0.01 0.29 0.81 -0.75 4.35 4.69 3hkzM1 LEU 252 HB2 0.00 -0.11 -0.04 -0.04 1.64 1.45 3hkzM1 LEU 252 HB3 0.00 0.08 0.09 -0.04 1.64 1.78 3hkzM1 LEU 252 HG 0.03 -0.09 -0.36 -0.04 1.64 1.18 3hkzM1 LEU 252 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 3hkzM1 LEU 252 HD23 0.03 0.08 -0.17 -0.04 0.89 0.79 3hkzM1 THR 253 H -0.01 0.40 0.28 -0.55 8.28 8.40 3hkzM1 THR 253 HA -0.02 0.13 1.16 -0.75 4.39 4.91 3hkzM1 THR 253 HB -0.02 0.06 0.11 -0.04 4.32 4.43 3hkzM1 THR 253 HG23 -0.02 0.04 -0.25 -0.04 1.22 0.95 3hkzM1 ASP 254 H -0.02 0.36 0.15 -0.55 8.40 8.35 3hkzM1 ASP 254 HA -0.01 0.27 0.85 -0.75 4.63 4.99 3hkzM1 ASP 254 HB2 -0.01 -0.10 0.11 -0.04 2.71 2.67 3hkzM1 ASP 254 HB3 -0.00 0.02 0.23 -0.04 2.70 2.91 3hkzM1 GLY 255 H -0.01 0.09 -0.45 -0.55 8.43 7.51 3hkzM1 GLY 255 HA2 0.01 0.13 0.51 -0.51 4.01 4.14 3hkzM1 GLY 255 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 3hkzM1 SER 256 H 0.02 0.28 0.06 -0.55 8.46 8.27 3hkzM1 SER 256 HA 0.00 0.08 0.73 -0.75 4.49 4.55 3hkzM1 SER 256 HB2 -0.02 -0.09 -0.05 -0.04 3.95 3.75 3hkzM1 SER 256 HB3 -0.01 0.04 -0.29 -0.04 3.93 3.63 3hkzM1 ASN 257 H 0.02 0.27 -0.05 -0.55 8.53 8.22 3hkzM1 ASN 257 HA -0.00 0.11 0.48 -0.75 4.76 4.59 3hkzM1 ASN 257 HB2 0.03 0.14 -0.17 -0.04 2.88 2.84 3hkzM1 ASN 257 HB3 0.05 -0.08 0.06 -0.04 2.79 2.78 3hkzM1 ASN 257 HD21 -0.04 0.12 0.00 -0.04 7.03 7.08 3hkzM1 ASN 257 HD22 -0.04 -0.04 -0.10 -0.04 7.74 7.52 3hkzM1 LEU 258 H -0.02 0.16 0.04 -0.55 8.37 8.01 3hkzM1 LEU 258 HA -0.00 0.20 0.52 -0.75 4.35 4.31 3hkzM1 LEU 258 HB2 -0.08 -0.06 -0.00 -0.04 1.64 1.46 3hkzM1 LEU 258 HB3 -0.05 0.07 -0.13 -0.04 1.64 1.48 3hkzM1 LEU 258 HG -0.06 0.09 -0.13 -0.04 1.64 1.50 3hkzM1 LEU 258 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 3hkzM1 LEU 258 HD23 -0.45 0.00 -0.16 -0.04 0.89 0.24 3hkzM1 SER 259 H -0.00 0.05 0.02 -0.55 8.46 7.98 3hkzM1 SER 259 HA 0.03 0.13 0.44 -0.75 4.49 4.34 3hkzM1 SER 259 HB2 -0.00 -0.08 0.07 -0.04 3.95 3.90 3hkzM1 SER 259 HB3 0.00 0.09 -0.00 -0.04 3.93 3.98 3hkzM1 GLY 260 H 0.00 -0.05 -0.42 -0.55 8.43 7.42 3hkzM1 GLY 260 HA2 -0.01 0.12 0.39 -0.51 4.01 4.00 3hkzM1 GLY 260 HA3 -0.01 0.00 0.19 -0.51 4.01 3.69 3hkzM1 VAL 261 H 0.05 0.34 -0.09 -0.55 8.24 7.99 3hkzM1 VAL 261 HA 0.07 -0.01 0.01 -0.75 4.13 3.45 3hkzM1 VAL 261 HB 0.05 0.07 0.05 -0.04 2.12 2.25 3hkzM1 VAL 261 HG13 0.05 0.01 0.02 -0.04 0.97 1.02 3hkzM1 VAL 261 HG23 0.14 -0.01 -0.00 -0.04 0.95 1.04 3hkzM1 LEU 262 H 0.05 0.31 -0.82 -0.55 8.37 7.36 3hkzM1 LEU 262 HA 0.07 0.04 0.66 -0.75 4.35 4.36 3hkzM1 LEU 262 HB2 0.05 0.19 0.12 -0.04 1.64 1.96 3hkzM1 LEU 262 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.59 3hkzM1 LEU 262 HG 0.13 -0.02 -0.02 -0.04 1.64 1.69 3hkzM1 LEU 262 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.94 3hkzM1 LEU 262 HD23 0.12 -0.02 0.01 -0.04 0.89 0.96 3hkzM1 SER 263 H 0.04 0.52 0.18 -0.55 8.46 8.65 3hkzM1 SER 263 HA 0.03 0.01 0.16 -0.75 4.49 3.94 3hkzM1 SER 263 HB2 0.02 -0.06 0.04 -0.04 3.95 3.91 3hkzM1 SER 263 HB3 0.02 0.01 0.15 -0.04 3.93 4.06 3hkzM1 VAL 264 H 0.05 0.03 -0.45 -0.55 8.24 7.31 3hkzM1 VAL 264 HA 0.04 -0.02 0.28 -0.75 4.13 3.68 3hkzM1 VAL 264 HB 0.05 0.06 -0.07 -0.04 2.12 2.12 3hkzM1 VAL 264 HG13 0.05 0.03 -0.09 -0.04 0.97 0.91 3hkzM1 VAL 264 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.87 3hkzM1 LYS 265 H 0.03 0.08 0.18 -0.55 8.42 8.16 3hkzM1 LYS 265 HA 0.03 0.15 0.58 -0.75 4.32 4.33 3hkzM1 LYS 265 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 3hkzM1 LYS 265 HB3 0.03 -0.04 0.05 -0.04 1.79 1.78 3hkzM1 LYS 265 HG2 0.02 0.07 0.03 -0.04 1.46 1.54 3hkzM1 LYS 265 HG3 0.03 0.05 0.09 -0.04 1.46 1.59 3hkzM1 LYS 265 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3hkzM1 LYS 265 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 3hkzM1 LYS 265 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 3hkzM1 LYS 265 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 3hkzM1 GLY 266 H 0.04 0.18 0.17 -0.55 8.43 8.27 3hkzM1 GLY 266 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 3hkzM1 GLY 266 HA3 0.05 0.07 0.59 -0.51 4.01 4.22 3hkzM1 VAL 267 H 0.04 0.29 -0.35 -0.55 8.24 7.66 3hkzM1 VAL 267 HA 0.05 0.11 0.87 -0.75 4.13 4.41 3hkzM1 VAL 267 HB 0.04 0.08 -0.15 -0.04 2.12 2.04 3hkzM1 VAL 267 HG13 0.04 0.02 -0.27 -0.04 0.97 0.71 3hkzM1 VAL 267 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 3hkzM1 ASP 268 H 0.07 0.44 0.08 -0.55 8.40 8.44 3hkzM1 ASP 268 HA 0.06 -0.00 0.38 -0.75 4.63 4.31 3hkzM1 ASP 268 HB2 0.10 0.18 -0.26 -0.04 2.71 2.69 3hkzM1 ASP 268 HB3 0.12 -0.03 -0.01 -0.04 2.70 2.74 3hkzM1 VAL 269 H 0.04 0.27 0.33 -0.55 8.24 8.33 3hkzM1 VAL 269 HA 0.06 0.12 0.66 -0.75 4.13 4.22 3hkzM1 VAL 269 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 3hkzM1 VAL 269 HG13 0.10 -0.01 0.10 -0.04 0.97 1.11 3hkzM1 VAL 269 HG23 0.05 0.08 0.14 -0.04 0.95 1.17 3hkzM1 ALA 270 H 0.05 0.04 -0.16 -0.55 8.40 7.77 3hkzM1 ALA 270 HA 0.02 0.08 0.36 -0.75 4.34 4.05 3hkzM1 ALA 270 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 3hkzM1 LYS 271 H 0.07 0.13 -0.52 -0.55 8.42 7.55 3hkzM1 LYS 271 HA 0.06 0.24 0.70 -0.75 4.32 4.57 3hkzM1 LYS 271 HB2 0.34 -0.05 0.05 -0.04 1.87 2.16 3hkzM1 LYS 271 HB3 0.19 0.01 0.08 -0.04 1.79 2.04 3hkzM1 LYS 271 HG2 0.16 0.03 -0.12 -0.04 1.46 1.50 3hkzM1 LYS 271 HG3 0.12 -0.07 -0.77 -0.04 1.46 0.70 3hkzM1 LYS 271 HD2 0.23 -0.03 -0.09 -0.04 1.69 1.75 3hkzM1 LYS 271 HD3 0.27 0.01 -0.05 -0.04 1.68 1.87 3hkzM1 LYS 271 HE2 0.08 0.02 -0.08 -0.04 2.99 2.97 3hkzM1 LYS 271 HE3 0.08 -0.03 -0.10 -0.04 2.99 2.90 3hkzM1 VAL 272 H 0.05 0.29 -0.24 -0.55 8.24 7.80 3hkzM1 VAL 272 HA -0.10 0.10 0.87 -0.75 4.13 4.24 3hkzM1 VAL 272 HB 0.10 0.02 0.13 -0.04 2.12 2.33 3hkzM1 VAL 272 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 3hkzM1 VAL 272 HG23 0.03 0.01 0.09 -0.04 0.95 1.04 3hkzM1 GLU 273 H -0.16 0.89 0.41 -0.55 8.60 9.20 3hkzM1 GLU 273 HA -0.05 0.06 0.73 -0.75 4.29 4.27 3hkzM1 GLU 273 HB2 -0.20 0.10 0.02 -0.04 2.09 1.97 3hkzM1 GLU 273 HB3 -0.12 -0.07 0.18 -0.04 1.99 1.94 3hkzM1 GLU 273 HG2 -0.03 0.07 0.01 -0.04 2.34 2.34 3hkzM1 GLU 273 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 3hkzM1 THR 274 H -0.06 0.14 0.12 -0.55 8.28 7.94 3hkzM1 THR 274 HA -0.05 0.23 0.98 -0.75 4.39 4.79 3hkzM1 THR 274 HB -0.10 0.00 0.05 -0.04 4.32 4.23 3hkzM1 THR 274 HG23 -0.06 -0.20 0.09 -0.04 1.22 1.00 3hkzM1 ASN 275 H -0.05 -0.14 0.14 -0.55 8.53 7.94 3hkzM1 ASN 275 HA -0.03 0.13 0.48 -0.75 4.76 4.59 3hkzM1 ASN 275 HB2 -0.01 0.04 0.14 -0.04 2.88 3.00 3hkzM1 ASN 275 HB3 -0.02 0.24 -0.19 -0.04 2.79 2.78 3hkzM1 ASN 275 HD21 -0.02 0.03 -0.20 -0.04 7.03 6.80 3hkzM1 ASN 275 HD22 -0.03 -0.08 -0.31 -0.04 7.74 7.29 3hkzM1 ASN 276 H -0.05 -0.08 0.11 -0.55 8.53 7.96 3hkzM1 ASN 276 HA -0.03 0.29 1.02 -0.75 4.76 5.29 3hkzM1 ASN 276 HB2 -0.03 0.01 -0.03 -0.04 2.88 2.78 3hkzM1 ASN 276 HB3 -0.05 -0.14 0.16 -0.04 2.79 2.71 3hkzM1 ASN 276 HD21 -0.02 0.11 -0.20 -0.04 7.03 6.88 3hkzM1 ASN 276 HD22 -0.03 -0.10 -0.07 -0.04 7.74 7.51 3hkzM1 ILE 277 H -0.02 0.27 -0.04 -0.55 8.25 7.91 3hkzM1 ILE 277 HA -0.04 0.04 0.50 -0.75 4.18 3.93 3hkzM1 ILE 277 HB -0.01 0.05 -0.03 -0.04 1.89 1.87 3hkzM1 ILE 277 HG12 -0.01 -0.00 -0.01 -0.04 1.49 1.43 3hkzM1 ILE 277 HG13 -0.01 0.16 -0.03 -0.04 1.21 1.29 3hkzM1 ILE 277 HG23 -0.01 -0.03 0.03 -0.04 0.93 0.89 3hkzM1 ILE 277 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 3hkzM1 ARG 278 H -0.01 0.18 0.01 -0.55 8.46 8.09 3hkzM1 ARG 278 HA -0.01 0.01 0.36 -0.75 4.34 3.94 3hkzM1 ARG 278 HB2 -0.01 -0.04 -0.23 -0.04 1.90 1.58 3hkzM1 ARG 278 HB3 -0.01 0.13 0.05 -0.04 1.80 1.92 3hkzM1 ARG 278 HG2 -0.00 0.01 0.10 -0.04 1.67 1.73 3hkzM1 ARG 278 HG3 -0.00 -0.11 0.06 -0.04 1.67 1.58 3hkzM1 ARG 278 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 3hkzM1 ARG 278 HD3 -0.00 -0.02 0.11 -0.04 3.22 3.27 3hkzM1 GLU 279 H -0.04 1.28 -1.05 -0.55 8.60 8.24 3hkzM1 GLU 279 HA -0.05 0.09 0.57 -0.75 4.29 4.15 3hkzM1 GLU 279 HB2 -0.06 0.09 0.03 -0.04 2.09 2.11 3hkzM1 GLU 279 HB3 -0.11 0.01 0.24 -0.04 1.99 2.09 3hkzM1 GLU 279 HG2 -0.13 0.02 -0.08 -0.04 2.34 2.11 3hkzM1 GLU 279 HG3 -0.06 -0.04 0.00 -0.04 2.34 2.20 3hkzM1 ILE 280 H -0.15 0.43 0.08 -0.55 8.25 8.06 3hkzM1 ILE 280 HA -0.41 0.07 0.22 -0.75 4.18 3.31 3hkzM1 ILE 280 HB -0.08 -0.10 -0.04 -0.04 1.89 1.62 3hkzM1 ILE 280 HG12 -0.23 -0.06 0.06 -0.04 1.49 1.22 3hkzM1 ILE 280 HG13 -0.11 0.00 -0.15 -0.04 1.21 0.92 3hkzM1 ILE 280 HG23 -0.05 0.03 -0.33 -0.04 0.93 0.54 3hkzM1 ILE 280 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.62 3hkzM1 GLU 281 H -0.04 -0.10 -0.75 -0.55 8.60 7.16 3hkzM1 GLU 281 HA 0.02 0.11 0.23 -0.75 4.29 3.88 3hkzM1 GLU 281 HB2 -0.00 -0.08 0.04 -0.04 2.09 2.00 3hkzM1 GLU 281 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.97 3hkzM1 GLU 281 HG2 0.02 0.06 -0.24 -0.04 2.34 2.14 3hkzM1 GLU 281 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 3hkzM1 GLU 282 H 0.00 0.22 -0.01 -0.55 8.60 8.27 3hkzM1 GLU 282 HA 0.03 0.03 0.20 -0.75 4.29 3.79 3hkzM1 GLU 282 HB2 0.02 0.02 0.17 -0.04 2.09 2.25 3hkzM1 GLU 282 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 3hkzM1 GLU 282 HG2 0.00 0.19 0.15 -0.04 2.34 2.64 3hkzM1 GLU 282 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 3hkzM1 VAL 283 H 0.05 0.14 -1.04 -0.55 8.24 6.83 3hkzM1 VAL 283 HA 0.11 0.17 0.81 -0.75 4.13 4.47 3hkzM1 VAL 283 HB -0.00 0.00 -0.28 -0.04 2.12 1.80 3hkzM1 VAL 283 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.02 3hkzM1 VAL 283 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 3hkzM1 PHE 284 H 0.19 0.51 0.08 -0.55 8.34 8.57 3hkzM1 PHE 284 HA 0.00 0.20 0.98 -0.75 4.62 5.05 3hkzM1 PHE 284 HB2 0.00 0.16 0.12 -0.04 3.15 3.40 3hkzM1 PHE 284 HB3 0.00 -0.08 0.20 -0.04 3.06 3.14 3hkzM1 PHE 284 HD2 0.00 0.01 -0.60 -0.04 7.28 6.66 3hkzM1 PHE 284 HE2 -0.00 0.05 -0.06 -0.04 7.38 7.32 3hkzM1 PHE 284 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 3hkzM1 GLY 285 H 0.11 0.32 0.08 -0.55 8.43 8.39 3hkzM1 GLY 285 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 3hkzM1 GLY 285 HA3 0.06 0.12 0.57 -0.51 4.01 4.24 3hkzM1 ILE 286 H 0.03 0.18 0.14 -0.55 8.25 8.05 3hkzM1 ILE 286 HA 0.03 0.03 0.23 -0.75 4.18 3.71 3hkzM1 ILE 286 HB 0.02 -0.07 0.17 -0.04 1.89 1.97 3hkzM1 ILE 286 HG12 0.02 0.44 0.12 -0.04 1.49 2.02 3hkzM1 ILE 286 HG13 0.02 -0.15 0.16 -0.04 1.21 1.19 3hkzM1 ILE 286 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 3hkzM1 ILE 286 HD13 0.01 -0.02 0.11 -0.04 0.88 0.94 3hkzM1 GLU 287 H 0.02 0.14 -0.02 -0.55 8.60 8.20 3hkzM1 GLU 287 HA 0.02 0.02 0.33 -0.75 4.29 3.91 3hkzM1 GLU 287 HB2 0.03 0.08 -0.06 -0.04 2.09 2.10 3hkzM1 GLU 287 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 3hkzM1 GLU 287 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 3hkzM1 GLU 287 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 3hkzM1 ALA 288 H 0.05 0.21 -0.51 -0.55 8.40 7.60 3hkzM1 ALA 288 HA 0.07 0.00 0.28 -0.75 4.34 3.93 3hkzM1 ALA 288 HB3 0.14 0.09 -0.03 -0.04 1.41 1.58 3hkzM1 ALA 289 H 0.04 0.46 -0.21 -0.55 8.40 8.15 3hkzM1 ALA 289 HA 0.00 -0.08 0.31 -0.75 4.34 3.82 3hkzM1 ALA 289 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 3hkzM1 ARG 290 H 0.02 0.51 -0.07 -0.55 8.46 8.37 3hkzM1 ARG 290 HA 0.01 -0.00 0.22 -0.75 4.34 3.82 3hkzM1 ARG 290 HB2 0.01 -0.04 0.02 -0.04 1.90 1.86 3hkzM1 ARG 290 HB3 0.02 0.05 0.17 -0.04 1.80 2.00 3hkzM1 ARG 290 HG2 0.01 -0.04 -0.14 -0.04 1.67 1.47 3hkzM1 ARG 290 HG3 0.01 0.02 -0.11 -0.04 1.67 1.55 3hkzM1 ARG 290 HD2 0.01 0.00 -0.08 -0.04 3.22 3.11 3hkzM1 ARG 290 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.14 3hkzM1 GLU 291 H 0.02 0.81 -0.11 -0.55 8.60 8.77 3hkzM1 GLU 291 HA 0.01 -0.08 0.10 -0.75 4.29 3.57 3hkzM1 GLU 291 HB2 0.02 0.09 0.08 -0.04 2.09 2.24 3hkzM1 GLU 291 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 3hkzM1 GLU 291 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 3hkzM1 GLU 291 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.31 3hkzM1 ILE 292 H 0.01 0.53 -0.51 -0.55 8.25 7.74 3hkzM1 ILE 292 HA 0.01 0.03 0.44 -0.75 4.18 3.90 3hkzM1 ILE 292 HB -0.00 0.05 0.03 -0.04 1.89 1.92 3hkzM1 ILE 292 HG12 -0.02 -0.11 -0.20 -0.04 1.49 1.12 3hkzM1 ILE 292 HG13 -0.01 0.01 -0.37 -0.04 1.21 0.80 3hkzM1 ILE 292 HG23 -0.01 0.03 0.12 -0.04 0.93 1.04 3hkzM1 ILE 292 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 3hkzM1 ILE 293 H 0.00 0.38 0.08 -0.55 8.25 8.16 3hkzM1 ILE 293 HA 0.00 0.04 0.32 -0.75 4.18 3.78 3hkzM1 ILE 293 HB 0.01 0.15 0.15 -0.04 1.89 2.16 3hkzM1 ILE 293 HG12 0.00 0.06 0.04 -0.04 1.49 1.55 3hkzM1 ILE 293 HG13 0.00 -0.10 0.10 -0.04 1.21 1.18 3hkzM1 ILE 293 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 3hkzM1 ILE 293 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 3hkzM1 ILE 294 H 0.01 0.34 -0.49 -0.55 8.25 7.56 3hkzM1 ILE 294 HA 0.01 0.02 0.10 -0.75 4.18 3.56 3hkzM1 ILE 294 HB 0.01 0.16 0.04 -0.04 1.89 2.06 3hkzM1 ILE 294 HG12 0.01 0.04 -0.02 -0.04 1.49 1.47 3hkzM1 ILE 294 HG13 0.01 0.14 -0.05 -0.04 1.21 1.27 3hkzM1 ILE 294 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 3hkzM1 ILE 294 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.70 3hkzM1 ARG 295 H 0.01 0.48 -0.14 -0.55 8.46 8.26 3hkzM1 ARG 295 HA 0.01 0.05 0.83 -0.75 4.34 4.48 3hkzM1 ARG 295 HB2 0.01 0.02 0.07 -0.04 1.90 1.97 3hkzM1 ARG 295 HB3 0.01 0.09 0.06 -0.04 1.80 1.92 3hkzM1 ARG 295 HG2 0.01 -0.02 0.03 -0.04 1.67 1.66 3hkzM1 ARG 295 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 3hkzM1 ARG 295 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3hkzM1 ARG 295 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hkzM1 GLU 296 H 0.01 0.90 0.05 -0.55 8.60 9.01 3hkzM1 GLU 296 HA 0.00 0.04 0.68 -0.75 4.29 4.26 3hkzM1 GLU 296 HB2 -0.00 0.05 -0.05 -0.04 2.09 2.05 3hkzM1 GLU 296 HB3 -0.00 -0.04 -0.09 -0.04 1.99 1.82 3hkzM1 GLU 296 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.20 3hkzM1 GLU 296 HG3 -0.00 -0.03 0.10 -0.04 2.34 2.37 3hkzM1 ILE 297 H 0.01 0.06 -0.63 -0.55 8.25 7.14 3hkzM1 ILE 297 HA 0.01 0.07 0.45 -0.75 4.18 3.96 3hkzM1 ILE 297 HB 0.01 0.04 0.06 -0.04 1.89 1.97 3hkzM1 ILE 297 HG12 0.01 -0.03 0.06 -0.04 1.49 1.49 3hkzM1 ILE 297 HG13 0.01 0.12 -0.23 -0.04 1.21 1.07 3hkzM1 ILE 297 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.76 3hkzM1 ILE 297 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 3hkzM1 SER 298 H 0.01 0.38 0.04 -0.55 8.46 8.35 3hkzM1 SER 298 HA 0.02 0.04 0.42 -0.75 4.49 4.22 3hkzM1 SER 298 HB2 0.01 -0.07 0.33 -0.04 3.95 4.19 3hkzM1 SER 298 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 3hkzM1 LYS 299 H 0.01 0.36 -0.45 -0.55 8.42 7.78 3hkzM1 LYS 299 HA 0.01 0.02 0.43 -0.75 4.32 4.02 3hkzM1 LYS 299 HB2 0.01 0.29 0.21 -0.04 1.87 2.34 3hkzM1 LYS 299 HB3 0.01 -0.15 0.12 -0.04 1.79 1.72 3hkzM1 LYS 299 HG2 0.01 0.00 -0.14 -0.04 1.46 1.29 3hkzM1 LYS 299 HG3 0.01 -0.04 0.02 -0.04 1.46 1.40 3hkzM1 LYS 299 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3hkzM1 LYS 299 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 3hkzM1 LYS 299 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3hkzM1 LYS 299 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3hkzM1 VAL 300 H 0.01 0.04 -0.17 -0.55 8.24 7.56 3hkzM1 VAL 300 HA 0.00 -0.02 0.38 -0.75 4.13 3.74 3hkzM1 VAL 300 HB 0.01 0.10 0.09 -0.04 2.12 2.28 3hkzM1 VAL 300 HG13 0.00 -0.04 -0.03 -0.04 0.97 0.86 3hkzM1 VAL 300 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 3hkzM1 LEU 301 H 0.01 0.47 -0.32 -0.55 8.37 7.98 3hkzM1 LEU 301 HA 0.01 0.11 0.38 -0.75 4.35 4.08 3hkzM1 LEU 301 HB2 0.01 0.07 -0.01 -0.04 1.64 1.67 3hkzM1 LEU 301 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.48 3hkzM1 LEU 301 HG 0.01 0.18 -0.21 -0.04 1.64 1.58 3hkzM1 LEU 301 HD13 0.01 0.05 -0.08 -0.04 0.93 0.88 3hkzM1 LEU 301 HD23 0.01 -0.04 -0.09 -0.04 0.89 0.73 3hkzM1 ALA 302 H 0.01 0.33 -0.35 -0.55 8.40 7.85 3hkzM1 ALA 302 HA 0.01 -0.06 0.27 -0.75 4.34 3.81 3hkzM1 ALA 302 HB3 0.01 0.05 0.16 -0.04 1.41 1.59 3hkzM1 GLU 303 H 0.01 0.39 -0.14 -0.55 8.60 8.31 3hkzM1 GLU 303 HA 0.00 -0.00 0.81 -0.75 4.29 4.35 3hkzM1 GLU 303 HB2 0.01 -0.01 0.10 -0.04 2.09 2.13 3hkzM1 GLU 303 HB3 0.00 0.03 0.13 -0.04 1.99 2.12 3hkzM1 GLU 303 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 3hkzM1 GLU 303 HG3 0.00 -0.01 0.06 -0.04 2.34 2.36 3hkzM1 GLN 304 H 0.00 -0.11 0.08 -0.55 8.47 7.89 3hkzM1 GLN 304 HA 0.00 -0.01 0.49 -0.75 4.36 4.08 3hkzM1 GLN 304 HB2 0.00 0.54 -0.12 -0.04 2.15 2.54 3hkzM1 GLN 304 HB3 0.00 -0.10 -0.06 -0.04 2.02 1.82 3hkzM1 GLN 304 HG2 0.00 0.52 0.08 -0.04 2.40 2.96 3hkzM1 GLN 304 HG3 0.00 -0.18 -0.00 -0.04 2.39 2.18 3hkzM1 GLN 304 HE21 0.00 0.10 0.05 -0.04 6.97 7.07 3hkzM1 GLN 304 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 3hkzM1 GLY 305 H 0.00 0.12 0.16 -0.55 8.43 8.17 3hkzM1 GLY 305 HA2 0.00 -0.05 0.37 -0.51 4.01 3.83 3hkzM1 GLY 305 HA3 0.00 0.15 0.68 -0.51 4.01 4.33 3hkzM1 LEU 306 H 0.00 0.04 0.09 -0.55 8.37 7.96 3hkzM1 LEU 306 HA 0.01 -0.07 0.36 -0.75 4.35 3.90 3hkzM1 LEU 306 HB2 0.00 0.05 -0.02 -0.04 1.64 1.63 3hkzM1 LEU 306 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.58 3hkzM1 LEU 306 HG 0.00 -0.06 0.14 -0.04 1.64 1.69 3hkzM1 LEU 306 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 3hkzM1 LEU 306 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 3hkzM1 ASP 307 H 0.01 0.08 0.10 -0.55 8.40 8.05 3hkzM1 ASP 307 HA 0.02 0.27 0.61 -0.75 4.63 4.77 3hkzM1 ASP 307 HB2 0.01 -0.10 0.13 -0.04 2.71 2.71 3hkzM1 ASP 307 HB3 0.02 0.00 -0.15 -0.04 2.70 2.52 3hkzM1 VAL 308 H 0.02 0.26 0.16 -0.55 8.24 8.14 3hkzM1 VAL 308 HA 0.06 0.02 0.80 -0.75 4.13 4.26 3hkzM1 VAL 308 HB -0.00 0.14 0.15 -0.04 2.12 2.36 3hkzM1 VAL 308 HG13 0.02 0.01 0.10 -0.04 0.97 1.06 3hkzM1 VAL 308 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.87 3hkzM1 ASP 309 H 0.15 0.10 0.16 -0.55 8.40 8.26 3hkzM1 ASP 309 HA 0.03 0.12 0.32 -0.75 4.63 4.34 3hkzM1 ASP 309 HB2 0.02 0.11 0.13 -0.04 2.71 2.93 3hkzM1 ASP 309 HB3 0.07 0.03 0.15 -0.04 2.70 2.90 3hkzM1 ILE 310 H -0.02 0.15 0.17 -0.55 8.25 8.00 3hkzM1 ILE 310 HA 0.02 0.19 0.27 -0.75 4.18 3.90 3hkzM1 ILE 310 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 3hkzM1 ILE 310 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 3hkzM1 ILE 310 HG13 0.01 0.10 -0.03 -0.04 1.21 1.25 3hkzM1 ILE 310 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 3hkzM1 ILE 310 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 3hkzM1 ARG 311 H -0.10 0.08 -0.07 -0.55 8.46 7.81 3hkzM1 ARG 311 HA -0.07 0.09 0.33 -0.75 4.34 3.93 3hkzM1 ARG 311 HB2 -0.36 -0.03 -0.02 -0.04 1.90 1.45 3hkzM1 ARG 311 HB3 -0.20 0.02 -0.10 -0.04 1.80 1.48 3hkzM1 ARG 311 HG2 -0.12 0.06 -0.01 -0.04 1.67 1.56 3hkzM1 ARG 311 HG3 -0.08 0.05 0.02 -0.04 1.67 1.62 3hkzM1 ARG 311 HD2 -0.06 0.02 0.02 -0.04 3.22 3.16 3hkzM1 ARG 311 HD3 -0.10 -0.16 0.08 -0.04 3.22 2.99 3hkzM1 HIS 312 H -0.24 0.23 -0.42 -0.55 8.41 7.44 3hkzM1 HIS 312 HA -0.00 -0.01 0.44 -0.75 4.63 4.31 3hkzM1 HIS 312 HB2 0.00 0.16 0.02 -0.04 3.26 3.40 3hkzM1 HIS 312 HB3 -0.00 0.04 -0.03 -0.04 3.20 3.17 3hkzM1 HIS 312 HD2 -0.00 -0.10 -0.16 -0.04 6.97 6.66 3hkzM1 HIS 312 HE1 0.00 -0.02 0.03 -0.04 7.75 7.72 3hkzM1 ILE 313 H 0.09 0.29 -0.12 -0.55 8.25 7.97 3hkzM1 ILE 313 HA 0.05 -0.01 0.19 -0.75 4.18 3.66 3hkzM1 ILE 313 HB 0.02 0.05 -0.04 -0.04 1.89 1.89 3hkzM1 ILE 313 HG12 0.05 -0.03 0.14 -0.04 1.49 1.61 3hkzM1 ILE 313 HG13 0.03 0.01 0.04 -0.04 1.21 1.25 3hkzM1 ILE 313 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 3hkzM1 ILE 313 HD13 0.06 0.04 -0.07 -0.04 0.88 0.87 3hkzM1 LEU 314 H 0.01 0.34 -0.63 -0.55 8.37 7.55 3hkzM1 LEU 314 HA 0.01 0.06 0.67 -0.75 4.35 4.33 3hkzM1 LEU 314 HB2 -0.01 0.16 0.14 -0.04 1.64 1.89 3hkzM1 LEU 314 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.54 3hkzM1 LEU 314 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 3hkzM1 LEU 314 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 3hkzM1 LEU 314 HD23 -0.01 -0.03 -0.26 -0.04 0.89 0.55 3hkzM1 LEU 315 H 0.01 0.50 0.09 -0.55 8.37 8.42 3hkzM1 LEU 315 HA 0.01 -0.01 0.25 -0.75 4.35 3.84 3hkzM1 LEU 315 HB2 0.03 0.10 0.19 -0.04 1.64 1.91 3hkzM1 LEU 315 HB3 0.03 -0.01 0.03 -0.04 1.64 1.66 3hkzM1 LEU 315 HG 0.01 -0.00 0.00 -0.04 1.64 1.61 3hkzM1 LEU 315 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.70 3hkzM1 LEU 315 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3hkzM1 ILE 316 H 0.03 0.49 -0.21 -0.55 8.25 8.02 3hkzM1 ILE 316 HA 0.01 -0.02 0.28 -0.75 4.18 3.69 3hkzM1 ILE 316 HB 0.02 0.06 0.02 -0.04 1.89 1.95 3hkzM1 ILE 316 HG12 0.04 0.20 -0.09 -0.04 1.49 1.60 3hkzM1 ILE 316 HG13 0.04 -0.04 -0.22 -0.04 1.21 0.94 3hkzM1 ILE 316 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 3hkzM1 ILE 316 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.65 3hkzM1 ALA 317 H 0.01 0.43 -0.18 -0.55 8.40 8.13 3hkzM1 ALA 317 HA 0.01 0.01 0.38 -0.75 4.34 3.98 3hkzM1 ALA 317 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 3hkzM1 ASP 318 H 0.01 0.95 -0.08 -0.55 8.40 8.73 3hkzM1 ASP 318 HA 0.01 -0.08 0.24 -0.75 4.63 4.05 3hkzM1 ASP 318 HB2 0.01 0.18 -0.18 -0.04 2.71 2.68 3hkzM1 ASP 318 HB3 0.00 -0.05 -0.07 -0.04 2.70 2.53 3hkzM1 VAL 319 H 0.00 0.57 -0.70 -0.55 8.24 7.57 3hkzM1 VAL 319 HA -0.00 0.02 0.67 -0.75 4.13 4.06 3hkzM1 VAL 319 HB -0.00 0.18 0.15 -0.04 2.12 2.41 3hkzM1 VAL 319 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 3hkzM1 VAL 319 HG23 -0.00 0.09 -0.08 -0.04 0.95 0.91 3hkzM1 MET 320 H 0.00 0.43 0.18 -0.55 8.47 8.54 3hkzM1 MET 320 HA 0.01 0.07 0.62 -0.75 4.52 4.47 3hkzM1 MET 320 HB2 0.01 0.03 0.19 -0.04 2.15 2.34 3hkzM1 MET 320 HB3 0.01 -0.01 0.13 -0.04 2.03 2.11 3hkzM1 MET 320 HG2 0.01 0.13 0.13 -0.04 2.63 2.86 3hkzM1 MET 320 HG3 0.01 -0.07 0.08 -0.04 2.56 2.53 3hkzM1 MET 320 HE3 0.01 0.00 -0.06 -0.04 2.10 2.01 3hkzM1 THR 321 H 0.01 0.31 -0.22 -0.55 8.28 7.83 3hkzM1 THR 321 HA 0.01 0.07 0.21 -0.75 4.39 3.92 3hkzM1 THR 321 HB 0.01 0.02 -0.07 -0.04 4.32 4.24 3hkzM1 THR 321 HG23 0.01 -0.05 -0.04 -0.04 1.22 1.11 3hkzM1 ARG 322 H 0.00 0.19 -0.49 -0.55 8.46 7.61 3hkzM1 ARG 322 HA 0.01 0.05 0.74 -0.75 4.34 4.38 3hkzM1 ARG 322 HB2 0.00 0.17 0.03 -0.04 1.90 2.07 3hkzM1 ARG 322 HB3 0.00 -0.17 0.17 -0.04 1.80 1.75 3hkzM1 ARG 322 HG2 0.00 -0.05 0.07 -0.04 1.67 1.65 3hkzM1 ARG 322 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 3hkzM1 ARG 322 HD2 0.00 -0.09 0.05 -0.04 3.22 3.13 3hkzM1 ARG 322 HD3 0.00 -0.06 0.14 -0.04 3.22 3.25 3hkzM1 THR 323 H 0.01 0.11 0.10 -0.55 8.28 7.94 3hkzM1 THR 323 HA 0.01 -0.01 0.36 -0.75 4.39 3.99 3hkzM1 THR 323 HB 0.01 0.28 0.06 -0.04 4.32 4.62 3hkzM1 THR 323 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 3hkzM1 GLY 324 H 0.01 0.31 -1.23 -0.55 8.43 6.97 3hkzM1 GLY 324 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 3hkzM1 GLY 324 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 3hkzM1 ILE 325 H 0.01 0.29 -0.33 -0.55 8.25 7.66 3hkzM1 ILE 325 HA 0.01 0.06 0.52 -0.75 4.18 4.02 3hkzM1 ILE 325 HB 0.01 -0.13 0.12 -0.04 1.89 1.85 3hkzM1 ILE 325 HG12 0.01 0.03 -0.51 -0.04 1.49 0.98 3hkzM1 ILE 325 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.05 3hkzM1 ILE 325 HG23 0.01 0.03 -0.20 -0.04 0.93 0.72 3hkzM1 ILE 325 HD13 0.01 0.01 -0.13 -0.04 0.88 0.72 3hkzM1 VAL 326 H 0.01 0.04 0.05 -0.55 8.24 7.79 3hkzM1 VAL 326 HA 0.01 0.26 0.54 -0.75 4.13 4.19 3hkzM1 VAL 326 HB 0.01 -0.12 0.07 -0.04 2.12 2.04 3hkzM1 VAL 326 HG13 0.01 -0.04 0.12 -0.04 0.97 1.02 3hkzM1 VAL 326 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 3hkzM1 ARG 327 H 0.01 0.68 0.24 -0.55 8.46 8.84 3hkzM1 ARG 327 HA 0.03 -0.02 0.71 -0.75 4.34 4.31 3hkzM1 ARG 327 HB2 0.02 0.09 -0.26 -0.04 1.90 1.71 3hkzM1 ARG 327 HB3 0.02 -0.05 0.08 -0.04 1.80 1.82 3hkzM1 ARG 327 HG2 0.01 0.43 0.35 -0.04 1.67 2.42 3hkzM1 ARG 327 HG3 0.01 -0.16 0.13 -0.04 1.67 1.61 3hkzM1 ARG 327 HD2 0.01 0.03 -0.16 -0.04 3.22 3.05 3hkzM1 ARG 327 HD3 0.00 0.08 0.04 -0.04 3.22 3.31 3hkzM1 GLN 328 H 0.04 0.09 0.16 -0.55 8.47 8.22 3hkzM1 GLN 328 HA 0.02 0.28 0.81 -0.75 4.36 4.72 3hkzM1 GLN 328 HB2 0.05 0.11 0.19 -0.04 2.15 2.46 3hkzM1 GLN 328 HB3 0.03 -0.06 0.22 -0.04 2.02 2.18 3hkzM1 GLN 328 HG2 0.02 0.21 -0.15 -0.04 2.40 2.44 3hkzM1 GLN 328 HG3 0.03 0.03 0.00 -0.04 2.39 2.41 3hkzM1 GLN 328 HE21 0.03 -0.04 -0.09 -0.04 6.97 6.83 3hkzM1 GLN 328 HE22 0.05 0.07 -0.00 -0.04 7.69 7.76 3hkzM1 ILE 329 H 0.02 0.71 0.32 -0.55 8.25 8.76 3hkzM1 ILE 329 HA 0.01 -0.02 0.21 -0.75 4.18 3.63 3hkzM1 ILE 329 HB 0.02 0.22 0.23 -0.04 1.89 2.31 3hkzM1 ILE 329 HG12 -0.02 -0.07 0.04 -0.04 1.49 1.40 3hkzM1 ILE 329 HG13 -0.00 0.07 0.04 -0.04 1.21 1.27 3hkzM1 ILE 329 HG23 0.02 -0.04 -0.11 -0.04 0.93 0.76 3hkzM1 ILE 329 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 3hkzM1 GLY 330 H 0.06 0.07 -0.33 -0.55 8.43 7.68 3hkzM1 GLY 330 HA2 0.18 0.04 0.09 -0.51 4.01 3.82 3hkzM1 GLY 330 HA3 0.08 -0.03 0.30 -0.51 4.01 3.85 3hkzM1 ARG 331 H 0.03 0.11 0.12 -0.55 8.46 8.16 3hkzM1 ARG 331 HA 0.21 0.06 0.37 -0.75 4.34 4.22 3hkzM1 ARG 331 HB2 -0.26 0.00 0.14 -0.04 1.90 1.74 3hkzM1 ARG 331 HB3 -0.33 -0.03 0.13 -0.04 1.80 1.53 3hkzM1 ARG 331 HG2 -0.77 0.03 -0.18 -0.04 1.67 0.71 3hkzM1 ARG 331 HG3 -0.19 0.01 0.08 -0.04 1.67 1.53 3hkzM1 ARG 331 HD2 -0.22 -0.05 0.04 -0.04 3.22 2.95 3hkzM1 ARG 331 HD3 -0.28 0.03 0.01 -0.04 3.22 2.94 3hkzM1 HIS 332 H -0.05 0.05 -0.20 -0.55 8.41 7.67 3hkzM1 HIS 332 HA 0.07 0.15 0.84 -0.75 4.63 4.94 3hkzM1 HIS 332 HB2 0.03 -0.03 0.06 -0.04 3.26 3.29 3hkzM1 HIS 332 HB3 0.03 0.04 0.02 -0.04 3.20 3.25 3hkzM1 HIS 332 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 3hkzM1 HIS 332 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 3hkzM1 GLY 333 H 0.13 0.19 -0.00 -0.55 8.43 8.21 3hkzM1 GLY 333 HA2 0.06 -0.10 0.43 -0.51 4.01 3.89 3hkzM1 GLY 333 HA3 0.06 0.48 0.90 -0.51 4.01 4.95 3hkzM1 VAL 334 H 0.04 0.34 -0.10 -0.55 8.24 7.97 3hkzM1 VAL 334 HA 0.01 0.19 0.96 -0.75 4.13 4.54 3hkzM1 VAL 334 HB 0.01 -0.00 -0.39 -0.04 2.12 1.69 3hkzM1 VAL 334 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.80 3hkzM1 VAL 334 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 3hkzM1 THR 335 H -0.01 0.40 0.09 -0.55 8.28 8.21 3hkzM1 THR 335 HA -0.16 -0.07 0.27 -0.75 4.39 3.68 3hkzM1 THR 335 HB -0.34 -0.07 -0.09 -0.04 4.32 3.79 3hkzM1 THR 335 HG23 -0.77 -0.04 -0.00 -0.04 1.22 0.37 3hkzM1 GLY 336 H 0.10 0.23 -0.04 -0.55 8.43 8.18 3hkzM1 GLY 336 HA2 0.01 -0.06 0.72 -0.51 4.01 4.18 3hkzM1 GLY 336 HA3 0.13 0.05 0.30 -0.51 4.01 3.99 3hkzM1 GLU 337 H 0.01 -0.08 -0.01 -0.55 8.60 7.97 3hkzM1 GLU 337 HA 0.04 0.06 0.19 -0.75 4.29 3.82 3hkzM1 GLU 337 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 3hkzM1 GLU 337 HB3 0.02 0.45 0.06 -0.04 1.99 2.48 3hkzM1 GLU 337 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.21 3hkzM1 GLU 337 HG3 -0.01 0.09 -0.00 -0.04 2.34 2.38 3hkzM1 LYS 338 H -0.01 0.10 0.13 -0.55 8.42 8.08 3hkzM1 LYS 338 HA -0.00 0.17 0.69 -0.75 4.32 4.42 3hkzM1 LYS 338 HB2 -0.00 -0.00 -0.14 -0.04 1.87 1.68 3hkzM1 LYS 338 HB3 -0.01 -0.03 0.18 -0.04 1.79 1.89 3hkzM1 LYS 338 HG2 0.01 0.19 0.05 -0.04 1.46 1.66 3hkzM1 LYS 338 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 3hkzM1 LYS 338 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 3hkzM1 LYS 338 HD3 -0.00 -0.06 0.11 -0.04 1.68 1.69 3hkzM1 LYS 338 HE2 0.00 0.06 0.16 -0.04 2.99 3.17 3hkzM1 LYS 338 HE3 0.00 0.01 0.07 -0.04 2.99 3.04 3hkzM1 ASN 339 H -0.03 0.00 0.08 -0.55 8.53 8.04 3hkzM1 ASN 339 HA -0.04 0.22 0.79 -0.75 4.76 4.98 3hkzM1 ASN 339 HB2 -0.06 0.02 0.17 -0.04 2.88 2.96 3hkzM1 ASN 339 HB3 -0.04 -0.01 0.16 -0.04 2.79 2.86 3hkzM1 ASN 339 HD21 -0.07 0.42 0.10 -0.04 7.03 7.44 3hkzM1 ASN 339 HD22 -0.06 -0.12 0.07 -0.04 7.74 7.59 3hkzM1 SER 340 H -0.07 0.09 0.14 -0.55 8.46 8.07 3hkzM1 SER 340 HA -0.11 0.10 0.67 -0.75 4.49 4.40 3hkzM1 SER 340 HB2 -0.14 -0.00 -0.05 -0.04 3.95 3.71 3hkzM1 SER 340 HB3 -0.20 -0.11 0.09 -0.04 3.93 3.67 3hkzM1 VAL 341 H -0.10 0.25 0.09 -0.55 8.24 7.93 3hkzM1 VAL 341 HA -0.10 0.02 -0.00 -0.75 4.13 3.29 3hkzM1 VAL 341 HB -0.03 -0.02 -0.05 -0.04 2.12 1.98 3hkzM1 VAL 341 HG13 -0.02 0.03 0.03 -0.04 0.97 0.96 3hkzM1 VAL 341 HG23 -0.06 0.05 -0.06 -0.04 0.95 0.84 3hkzM1 LEU 342 H -0.12 0.08 -0.54 -0.55 8.37 7.23 3hkzM1 LEU 342 HA -0.04 0.08 0.30 -0.75 4.35 3.94 3hkzM1 LEU 342 HB2 -0.09 -0.10 0.05 -0.04 1.64 1.46 3hkzM1 LEU 342 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.60 3hkzM1 LEU 342 HG -0.06 -0.02 -0.04 -0.04 1.64 1.49 3hkzM1 LEU 342 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.58 3hkzM1 LEU 342 HD23 0.03 0.03 -0.03 -0.04 0.89 0.89 3hkzM1 ALA 343 H -0.07 0.23 -0.03 -0.55 8.40 7.99 3hkzM1 ALA 343 HA -0.01 0.04 0.26 -0.75 4.34 3.87 3hkzM1 ALA 343 HB3 -0.06 -0.03 0.06 -0.04 1.41 1.34 3hkzM1 ARG 344 H -0.14 0.10 -0.32 -0.55 8.46 7.55 3hkzM1 ARG 344 HA -0.04 0.04 0.39 -0.75 4.34 3.98 3hkzM1 ARG 344 HB2 -0.55 0.12 0.10 -0.04 1.90 1.53 3hkzM1 ARG 344 HB3 -1.76 0.01 0.02 -0.04 1.80 0.03 3hkzM1 ARG 344 HG2 -0.27 0.01 0.06 -0.04 1.67 1.42 3hkzM1 ARG 344 HG3 -0.14 0.03 0.05 -0.04 1.67 1.57 3hkzM1 ARG 344 HD2 -0.09 -0.18 -0.03 -0.04 3.22 2.88 3hkzM1 ARG 344 HD3 -0.18 0.04 -0.15 -0.04 3.22 2.88 3hkzM1 ALA 345 H -0.11 0.35 -0.06 -0.55 8.40 8.04 3hkzM1 ALA 345 HA 0.09 0.27 0.71 -0.75 4.34 4.65 3hkzM1 ALA 345 HB3 0.05 -0.05 0.10 -0.04 1.41 1.47 3hkzM1 ALA 346 H 0.03 0.43 -0.42 -0.55 8.40 7.90 3hkzM1 ALA 346 HA 0.04 0.09 0.75 -0.75 4.34 4.47 3hkzM1 ALA 346 HB3 0.04 -0.03 0.02 -0.04 1.41 1.40 3hkzM1 PHE 347 H 0.15 0.45 -0.22 -0.55 8.34 8.16 3hkzM1 PHE 347 HA -0.01 0.02 0.83 -0.75 4.62 4.71 3hkzM1 PHE 347 HB2 -0.02 -0.05 -0.07 -0.04 3.15 2.97 3hkzM1 PHE 347 HB3 -0.03 0.07 0.18 -0.04 3.06 3.24 3hkzM1 PHE 347 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.23 3hkzM1 PHE 347 HE2 -0.02 0.01 -0.16 -0.04 7.38 7.17 3hkzM1 PHE 347 HZ -0.02 -0.07 -0.13 -0.04 7.32 7.06 3hkzM1 GLU 348 H -0.26 0.13 0.04 -0.55 8.60 7.96 3hkzM1 GLU 348 HA -0.29 -0.01 0.34 -0.75 4.29 3.58 3hkzM1 GLU 348 HB2 -0.42 0.17 0.09 -0.04 2.09 1.89 3hkzM1 GLU 348 HB3 -0.33 -0.05 0.11 -0.04 1.99 1.68 3hkzM1 GLU 348 HG2 -1.97 -0.03 -0.13 -0.04 2.34 0.18 3hkzM1 GLU 348 HG3 -1.23 -0.03 -0.06 -0.04 2.34 0.98 3hkzM1 VAL 349 H -0.09 0.11 0.29 -0.55 8.24 7.99 3hkzM1 VAL 349 HA -0.03 0.02 0.64 -0.75 4.13 4.00 3hkzM1 VAL 349 HB -0.05 0.02 0.13 -0.04 2.12 2.17 3hkzM1 VAL 349 HG13 0.03 0.03 0.10 -0.04 0.97 1.08 3hkzM1 VAL 349 HG23 -0.06 -0.03 -0.10 -0.04 0.95 0.72 3hkzM1 THR 350 H 0.01 -0.03 0.16 -0.55 8.28 7.87 3hkzM1 THR 350 HA 0.12 0.21 0.84 -0.75 4.39 4.81 3hkzM1 THR 350 HB 0.02 -0.15 0.07 -0.04 4.32 4.22 3hkzM1 THR 350 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 3hkzM1 VAL 351 H 0.02 0.20 0.14 -0.55 8.24 8.04 3hkzM1 VAL 351 HA 0.01 0.12 0.49 -0.75 4.13 4.00 3hkzM1 VAL 351 HB -0.00 0.07 -0.08 -0.04 2.12 2.06 3hkzM1 VAL 351 HG13 0.00 0.03 0.08 -0.04 0.97 1.04 3hkzM1 VAL 351 HG23 -0.01 -0.02 0.10 -0.04 0.95 0.98 3hkzM1 LYS 352 H -0.01 -0.04 -0.41 -0.55 8.42 7.40 3hkzM1 LYS 352 HA -0.03 0.13 0.41 -0.75 4.32 4.07 3hkzM1 LYS 352 HB2 -0.14 -0.08 0.06 -0.04 1.87 1.66 3hkzM1 LYS 352 HB3 -0.13 0.07 -0.04 -0.04 1.79 1.65 3hkzM1 LYS 352 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.41 3hkzM1 LYS 352 HG3 -0.04 -0.06 -0.02 -0.04 1.46 1.30 3hkzM1 LYS 352 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 3hkzM1 LYS 352 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.56 3hkzM1 LYS 352 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3hkzM1 LYS 352 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3hkzM1 HIS 353 H -0.13 0.10 -0.12 -0.55 8.41 7.71 3hkzM1 HIS 353 HA 0.02 0.01 0.20 -0.75 4.63 4.11 3hkzM1 HIS 353 HB2 0.01 0.11 0.04 -0.04 3.26 3.40 3hkzM1 HIS 353 HB3 0.01 0.03 -0.05 -0.04 3.20 3.15 3hkzM1 HIS 353 HD2 0.03 0.33 -0.25 -0.04 6.97 7.03 3hkzM1 HIS 353 HE1 0.06 0.00 -0.01 -0.04 7.75 7.76 3hkzM1 LEU 354 H 0.11 0.35 -0.26 -0.55 8.37 8.01 3hkzM1 LEU 354 HA 0.05 0.02 0.15 -0.75 4.35 3.81 3hkzM1 LEU 354 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 3hkzM1 LEU 354 HB3 0.03 0.02 -0.04 -0.04 1.64 1.60 3hkzM1 LEU 354 HG 0.06 -0.06 0.01 -0.04 1.64 1.61 3hkzM1 LEU 354 HD13 0.03 0.04 -0.12 -0.04 0.93 0.84 3hkzM1 LEU 354 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 3hkzM1 LEU 355 H 0.02 0.49 -0.06 -0.55 8.37 8.28 3hkzM1 LEU 355 HA 0.01 0.08 0.40 -0.75 4.35 4.09 3hkzM1 LEU 355 HB2 0.00 0.01 0.12 -0.04 1.64 1.73 3hkzM1 LEU 355 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 3hkzM1 LEU 355 HG 0.01 0.27 0.20 -0.04 1.64 2.07 3hkzM1 LEU 355 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 3hkzM1 LEU 355 HD23 0.01 -0.05 0.01 -0.04 0.89 0.82 3hkzM1 ASP 356 H 0.01 0.42 -0.08 -0.55 8.40 8.21 3hkzM1 ASP 356 HA 0.01 0.04 0.60 -0.75 4.63 4.52 3hkzM1 ASP 356 HB2 0.01 0.10 -0.05 -0.04 2.71 2.73 3hkzM1 ASP 356 HB3 0.01 -0.02 0.05 -0.04 2.70 2.69 3hkzM1 ALA 357 H 0.04 0.52 -0.32 -0.55 8.40 8.09 3hkzM1 ALA 357 HA 0.03 0.02 0.55 -0.75 4.34 4.19 3hkzM1 ALA 357 HB3 0.04 -0.04 -0.07 -0.04 1.41 1.30 3hkzM1 ALA 358 H 0.02 0.13 -0.36 -0.55 8.40 7.64 3hkzM1 ALA 358 HA 0.01 0.36 0.80 -0.75 4.34 4.75 3hkzM1 ALA 358 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3hkzM1 ALA 359 H 0.01 0.15 -0.05 -0.55 8.40 7.96 3hkzM1 ALA 359 HA 0.01 0.14 0.65 -0.75 4.34 4.38 3hkzM1 ALA 359 HB3 0.00 -0.01 0.13 -0.04 1.41 1.50 3hkzM1 ARG 360 H 0.01 0.45 -0.06 -0.55 8.46 8.31 3hkzM1 ARG 360 HA 0.01 0.12 0.69 -0.75 4.34 4.41 3hkzM1 ARG 360 HB2 0.01 0.24 0.14 -0.04 1.90 2.25 3hkzM1 ARG 360 HB3 0.01 -0.11 0.06 -0.04 1.80 1.72 3hkzM1 ARG 360 HG2 0.01 0.01 0.09 -0.04 1.67 1.74 3hkzM1 ARG 360 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 3hkzM1 ARG 360 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 3hkzM1 ARG 360 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 3hkzM1 GLY 361 H 0.01 0.01 -1.35 -0.55 8.43 6.55 3hkzM1 GLY 361 HA2 0.00 0.15 0.24 -0.51 4.01 3.90 3hkzM1 GLY 361 HA3 0.00 0.08 0.59 -0.51 4.01 4.17 3hkzM1 ASP 362 H 0.00 0.34 -0.49 -0.55 8.40 7.70 3hkzM1 ASP 362 HA -0.00 -0.06 0.24 -0.75 4.63 4.05 3hkzM1 ASP 362 HB2 -0.00 0.72 0.08 -0.04 2.71 3.48 3hkzM1 ASP 362 HB3 -0.01 -0.25 0.15 -0.04 2.70 2.54 3hkzM1 VAL 363 H -0.02 -0.02 0.07 -0.55 8.24 7.71 3hkzM1 VAL 363 HA -0.01 0.25 0.68 -0.75 4.13 4.29 3hkzM1 VAL 363 HB -0.01 -0.28 0.11 -0.04 2.12 1.90 3hkzM1 VAL 363 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 3hkzM1 VAL 363 HG23 -0.00 0.03 -0.28 -0.04 0.95 0.66 3hkzM1 GLU 364 H -0.03 0.08 0.13 -0.55 8.60 8.24 3hkzM1 GLU 364 HA -0.06 -0.09 0.43 -0.75 4.29 3.82 3hkzM1 GLU 364 HB2 -0.07 0.13 -0.21 -0.04 2.09 1.89 3hkzM1 GLU 364 HB3 -0.13 -0.13 0.16 -0.04 1.99 1.85 3hkzM1 GLU 364 HG2 -0.06 -0.08 0.21 -0.04 2.34 2.37 3hkzM1 GLU 364 HG3 -0.06 0.10 0.10 -0.04 2.34 2.44 3hkzM1 GLU 365 H -0.04 0.01 0.06 -0.55 8.60 8.08 3hkzM1 GLU 365 HA 0.03 0.18 0.36 -0.75 4.29 4.11 3hkzM1 GLU 365 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 3hkzM1 GLU 365 HB3 0.03 -0.11 0.19 -0.04 1.99 2.05 3hkzM1 GLU 365 HG2 0.24 0.13 0.02 -0.04 2.34 2.68 3hkzM1 GLU 365 HG3 0.10 0.09 0.05 -0.04 2.34 2.54 3hkzM1 PHE 366 H 0.11 0.02 0.08 -0.55 8.34 8.00 3hkzM1 PHE 366 HA 0.01 0.12 0.71 -0.75 4.62 4.71 3hkzM1 PHE 366 HB2 0.04 -0.02 -0.02 -0.04 3.15 3.11 3hkzM1 PHE 366 HB3 0.03 0.08 -0.09 -0.04 3.06 3.04 3hkzM1 PHE 366 HD2 0.03 -0.17 -0.36 -0.04 7.28 6.74 3hkzM1 PHE 366 HE2 0.02 0.07 -0.13 -0.04 7.38 7.30 3hkzM1 PHE 366 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 3hkzM1 LYS 367 H 0.15 0.14 0.14 -0.55 8.42 8.30 3hkzM1 LYS 367 HA 0.05 0.09 0.43 -0.75 4.32 4.14 3hkzM1 LYS 367 HB2 0.01 -0.11 0.20 -0.04 1.87 1.93 3hkzM1 LYS 367 HB3 0.02 0.07 0.13 -0.04 1.79 1.96 3hkzM1 LYS 367 HG2 0.03 -0.24 -0.15 -0.04 1.46 1.06 3hkzM1 LYS 367 HG3 0.00 0.06 -0.04 -0.04 1.46 1.44 3hkzM1 LYS 367 HD2 0.02 0.06 0.06 -0.04 1.69 1.79 3hkzM1 LYS 367 HD3 0.04 0.00 0.09 -0.04 1.68 1.77 3hkzM1 LYS 367 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 3hkzM1 LYS 367 HE3 0.02 -0.06 0.02 -0.04 2.99 2.92 3hkzM1 GLY 368 H 0.02 0.17 0.47 -0.55 8.43 8.54 3hkzM1 GLY 368 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 3hkzM1 GLY 368 HA3 0.00 -0.06 0.45 -0.51 4.01 3.89 3hkzM1 VAL 369 H 0.00 0.15 0.18 -0.55 8.24 8.02 3hkzM1 VAL 369 HA 0.01 0.24 0.62 -0.75 4.13 4.25 3hkzM1 VAL 369 HB -0.00 0.03 0.13 -0.04 2.12 2.23 3hkzM1 VAL 369 HG13 -0.01 0.00 0.03 -0.04 0.97 0.95 3hkzM1 VAL 369 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 3hkzM1 VAL 370 H 0.01 -0.02 -0.12 -0.55 8.24 7.56 3hkzM1 VAL 370 HA 0.02 0.19 0.43 -0.75 4.13 4.01 3hkzM1 VAL 370 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 3hkzM1 VAL 370 HG13 -0.00 0.05 -0.04 -0.04 0.97 0.94 3hkzM1 VAL 370 HG23 -0.03 -0.00 0.07 -0.04 0.95 0.94 3hkzM1 GLU 371 H 0.02 0.00 -0.04 -0.55 8.60 8.04 3hkzM1 GLU 371 HA 0.03 0.04 0.34 -0.75 4.29 3.94 3hkzM1 GLU 371 HB2 0.10 0.13 0.10 -0.04 2.09 2.37 3hkzM1 GLU 371 HB3 -0.28 0.14 0.07 -0.04 1.99 1.88 3hkzM1 GLU 371 HG2 -0.17 -0.04 0.13 -0.04 2.34 2.22 3hkzM1 GLU 371 HG3 -0.08 -0.12 0.14 -0.04 2.34 2.24 3hkzM1 ASN 372 H 0.19 0.23 -0.40 -0.55 8.53 8.00 3hkzM1 ASN 372 HA 0.18 0.02 0.14 -0.75 4.76 4.35 3hkzM1 ASN 372 HB2 0.06 -0.02 0.11 -0.04 2.88 3.00 3hkzM1 ASN 372 HB3 -0.01 0.17 -0.10 -0.04 2.79 2.81 3hkzM1 ASN 372 HD21 -0.09 -0.11 0.01 -0.04 7.03 6.80 3hkzM1 ASN 372 HD22 -0.07 -0.10 0.07 -0.04 7.74 7.59 3hkzM1 ILE 373 H 0.06 0.27 -0.45 -0.55 8.25 7.58 3hkzM1 ILE 373 HA 0.02 -0.05 0.29 -0.75 4.18 3.69 3hkzM1 ILE 373 HB 0.02 0.32 0.25 -0.04 1.89 2.44 3hkzM1 ILE 373 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 3hkzM1 ILE 373 HG13 0.02 0.03 -0.03 -0.04 1.21 1.19 3hkzM1 ILE 373 HG23 0.03 0.06 0.10 -0.04 0.93 1.08 3hkzM1 ILE 373 HD13 0.00 -0.03 -0.00 -0.04 0.88 0.82 3hkzM1 ILE 374 H 0.07 0.42 -0.09 -0.55 8.25 8.10 3hkzM1 ILE 374 HA 0.05 -0.03 0.33 -0.75 4.18 3.77 3hkzM1 ILE 374 HB 0.09 0.17 0.14 -0.04 1.89 2.26 3hkzM1 ILE 374 HG12 0.04 -0.05 -0.06 -0.04 1.49 1.39 3hkzM1 ILE 374 HG13 0.04 -0.00 0.02 -0.04 1.21 1.23 3hkzM1 ILE 374 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.84 3hkzM1 ILE 374 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 3hkzM1 ILE 375 H 0.15 0.33 -0.29 -0.55 8.25 7.90 3hkzM1 ILE 375 HA 0.07 0.02 0.40 -0.75 4.18 3.92 3hkzM1 ILE 375 HB 0.27 -0.02 0.03 -0.04 1.89 2.13 3hkzM1 ILE 375 HG12 -0.00 0.02 0.07 -0.04 1.49 1.54 3hkzM1 ILE 375 HG13 0.19 -0.04 0.00 -0.04 1.21 1.32 3hkzM1 ILE 375 HG23 -0.28 0.08 -0.18 -0.04 0.93 0.51 3hkzM1 ILE 375 HD13 -0.34 -0.02 -0.06 -0.04 0.88 0.42 3hkzM1 GLY 376 H 0.03 0.50 -0.06 -0.55 8.43 8.35 3hkzM1 GLY 376 HA2 0.02 -0.02 0.29 -0.51 4.01 3.78 3hkzM1 GLY 376 HA3 0.01 0.05 0.60 -0.51 4.01 4.16 3hkzM1 HIS 377 H 0.02 0.36 -0.01 -0.55 8.41 8.24 3hkzM1 HIS 377 HA -0.07 0.12 0.64 -0.75 4.63 4.57 3hkzM1 HIS 377 HB2 -0.16 0.08 -0.20 -0.04 3.26 2.93 3hkzM1 HIS 377 HB3 -0.24 -0.05 0.00 -0.04 3.20 2.87 3hkzM1 HIS 377 HD2 -0.25 -0.07 -0.06 -0.04 6.97 6.54 3hkzM1 HIS 377 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.60 3hkzM1 PRO 378 HA -0.06 -0.01 0.06 -0.51 4.44 3.92 3hkzM1 PRO 378 HB2 -0.07 0.08 -0.00 -0.04 2.28 2.25 3hkzM1 PRO 378 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 3hkzM1 PRO 378 HG2 -0.21 0.06 -0.06 -0.04 2.03 1.78 3hkzM1 PRO 378 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 3hkzM1 PRO 378 HD2 -0.10 0.10 0.03 -0.04 3.68 3.67 3hkzM1 PRO 378 HD3 0.07 0.16 0.14 -0.04 3.65 3.98 3hkzM1 ILE 379 H -0.05 0.06 0.14 -0.55 8.25 7.85 3hkzM1 ILE 379 HA -0.06 0.16 0.60 -0.75 4.18 4.14 3hkzM1 ILE 379 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 3hkzM1 ILE 379 HG12 -0.03 0.01 0.20 -0.04 1.49 1.64 3hkzM1 ILE 379 HG13 -0.02 -0.06 -0.01 -0.04 1.21 1.08 3hkzM1 ILE 379 HG23 -0.02 0.01 0.07 -0.04 0.93 0.96 3hkzM1 ILE 379 HD13 -0.01 -0.00 0.05 -0.04 0.88 0.88 3hkzM1 LYS 380 H -0.04 0.17 0.12 -0.55 8.42 8.11 3hkzM1 LYS 380 HA -0.04 0.40 0.61 -0.75 4.32 4.53 3hkzM1 LYS 380 HB2 -0.03 0.03 0.16 -0.04 1.87 1.99 3hkzM1 LYS 380 HB3 -0.02 -0.07 0.20 -0.04 1.79 1.87 3hkzM1 LYS 380 HG2 -0.02 -0.08 0.06 -0.04 1.46 1.38 3hkzM1 LYS 380 HG3 -0.03 0.09 0.09 -0.04 1.46 1.57 3hkzM1 LYS 380 HD2 -0.11 0.01 -0.15 -0.04 1.69 1.40 3hkzM1 LYS 380 HD3 -0.08 -0.06 -0.02 -0.04 1.68 1.48 3hkzM1 LYS 380 HE2 -0.05 0.38 0.05 -0.04 2.99 3.34 3hkzM1 LYS 380 HE3 -0.08 -0.06 -0.08 -0.04 2.99 2.72 3hkzM1 LEU 381 H -0.02 0.18 -0.69 -0.55 8.37 7.29 3hkzM1 LEU 381 HA -0.01 0.23 0.22 -0.75 4.35 4.04 3hkzM1 LEU 381 HB2 -0.01 -0.14 0.01 -0.04 1.64 1.46 3hkzM1 LEU 381 HB3 -0.01 0.16 0.04 -0.04 1.64 1.79 3hkzM1 LEU 381 HG -0.01 -0.05 -0.25 -0.04 1.64 1.29 3hkzM1 LEU 381 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3hkzM1 LEU 381 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 3hkzM1 GLY 382 H -0.01 0.23 0.16 -0.55 8.43 8.26 3hkzM1 GLY 382 HA2 -0.00 0.08 0.43 -0.51 4.01 4.00 3hkzM1 GLY 382 HA3 -0.01 0.05 0.66 -0.51 4.01 4.20 3hkzM1 THR 383 H -0.01 0.18 0.25 -0.55 8.28 8.16 3hkzM1 THR 383 HA -0.01 0.13 0.55 -0.75 4.39 4.31 3hkzM1 THR 383 HB -0.00 -0.04 0.13 -0.04 4.32 4.36 3hkzM1 THR 383 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 3hkzM1 GLY 384 H -0.02 0.25 -0.29 -0.55 8.43 7.83 3hkzM1 GLY 384 HA2 -0.02 0.17 0.64 -0.51 4.01 4.28 3hkzM1 GLY 384 HA3 -0.03 0.28 0.34 -0.51 4.01 4.09 3hkzM1 MET 385 H -0.01 0.19 -0.75 -0.55 8.47 7.35 3hkzM1 MET 385 HA -0.01 0.21 0.70 -0.75 4.52 4.67 3hkzM1 MET 385 HB2 -0.01 -0.10 -0.08 -0.04 2.15 1.92 3hkzM1 MET 385 HB3 -0.01 0.20 0.02 -0.04 2.03 2.20 3hkzM1 MET 385 HG2 -0.00 0.02 -0.47 -0.04 2.63 2.13 3hkzM1 MET 385 HG3 -0.01 -0.00 -0.00 -0.04 2.56 2.51 3hkzM1 MET 385 HE3 -0.00 0.02 0.07 -0.04 2.10 2.14 3hkzM1 VAL 386 H -0.01 0.08 -0.13 -0.55 8.24 7.64 3hkzM1 VAL 386 HA -0.00 0.04 0.50 -0.75 4.13 3.91 3hkzM1 VAL 386 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 3hkzM1 VAL 386 HG13 -0.00 0.01 0.10 -0.04 0.97 1.03 3hkzM1 VAL 386 HG23 -0.00 0.01 -0.25 -0.04 0.95 0.66 3hkzM1 GLU 387 H -0.00 0.15 0.20 -0.55 8.60 8.40 3hkzM1 GLU 387 HA -0.00 0.13 0.84 -0.75 4.29 4.51 3hkzM1 GLU 387 HB2 0.00 0.05 -0.00 -0.04 2.09 2.10 3hkzM1 GLU 387 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 3hkzM1 GLU 387 HG2 -0.00 0.00 0.19 -0.04 2.34 2.49 3hkzM1 GLU 387 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 3hkzM1 LEU 388 H -0.00 0.15 0.14 -0.55 8.37 8.11 3hkzM1 LEU 388 HA -0.00 0.22 0.86 -0.75 4.35 4.67 3hkzM1 LEU 388 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.62 3hkzM1 LEU 388 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 3hkzM1 LEU 388 HG -0.00 0.03 -0.35 -0.04 1.64 1.28 3hkzM1 LEU 388 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 3hkzM1 LEU 388 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 3hkzM1 THR 389 H 0.00 0.23 0.01 -0.55 8.28 7.98 3hkzM1 THR 389 HA 0.00 0.07 0.65 -0.75 4.39 4.36 3hkzM1 THR 389 HB 0.00 0.09 0.02 -0.04 4.32 4.39 3hkzM1 THR 389 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 3hkzM1 MET 390 H 0.00 0.09 0.02 -0.55 8.47 8.03 3hkzM1 MET 390 HA 0.00 0.02 0.29 -0.75 4.52 4.08 3hkzM1 MET 390 HB2 0.00 0.16 -0.25 -0.04 2.15 2.02 3hkzM1 MET 390 HB3 0.00 -0.12 0.16 -0.04 2.03 2.03 3hkzM1 MET 390 HG2 0.00 -0.14 -0.09 -0.04 2.63 2.36 3hkzM1 MET 390 HG3 0.00 0.06 -0.07 -0.04 2.56 2.52 3hkzM1 MET 390 HE3 0.00 -0.00 0.05 -0.04 2.10 2.11 3hkzM1 ARG 391 H 0.00 0.11 0.20 -0.55 8.46 8.22 3hkzM1 ARG 391 HA 0.00 0.07 0.25 -0.75 4.34 3.90 3hkzM1 ARG 391 HB2 0.00 -0.05 0.22 -0.04 1.90 2.03 3hkzM1 ARG 391 HB3 0.00 0.39 0.60 -0.04 1.80 2.75 3hkzM1 ARG 391 HG2 0.00 -0.07 -0.32 -0.04 1.67 1.24 3hkzM1 ARG 391 HG3 0.00 -0.04 -0.05 -0.04 1.67 1.54 3hkzM1 ARG 391 HD2 0.00 0.15 -0.06 -0.04 3.22 3.28 3hkzM1 ARG 391 HD3 0.00 -0.13 -0.34 -0.04 3.22 2.71 3hkzM1 PRO 392 HA 0.00 -0.02 0.10 -0.51 4.44 4.02 3hkzM1 PRO 392 HB2 0.00 0.11 0.06 -0.04 2.28 2.40 3hkzM1 PRO 392 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 3hkzM1 PRO 392 HG2 0.00 0.10 0.11 -0.04 2.03 2.20 3hkzM1 PRO 392 HG3 0.00 0.04 0.10 -0.04 2.03 2.12 3hkzM1 PRO 392 HD2 0.00 0.21 0.02 -0.04 3.68 3.87 3hkzM1 PRO 392 HD3 0.00 -0.19 0.25 -0.04 3.65 3.67 3hkzM1 ILE 393 H 0.00 0.00 0.17 -0.55 8.25 7.87 3hkzM1 ILE 393 HA 0.00 0.11 0.16 -0.75 4.18 3.69 3hkzM1 ILE 393 HB 0.00 -0.04 0.12 -0.04 1.89 1.92 3hkzM1 ILE 393 HG12 0.00 0.03 0.05 -0.04 1.49 1.53 3hkzM1 ILE 393 HG13 0.00 0.11 0.13 -0.04 1.21 1.42 3hkzM1 ILE 393 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.82 3hkzM1 ILE 393 HD13 0.00 -0.01 0.03 -0.04 0.88 0.85 3hkzM1 LEU 394 H 0.00 0.17 0.03 -0.55 8.37 8.02 3hkzM1 LEU 394 HA 0.00 0.12 0.67 -0.75 4.35 4.38 3hkzM1 LEU 394 HB2 0.00 0.10 -0.03 -0.04 1.64 1.67 3hkzM1 LEU 394 HB3 0.00 -0.01 0.22 -0.04 1.64 1.81 3hkzM1 LEU 394 HG 0.00 -0.00 0.06 -0.04 1.64 1.66 3hkzM1 LEU 394 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 3hkzM1 LEU 394 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3hkzM1 ARG 395 H 0.00 0.17 -0.12 -0.55 8.46 7.96 3hkzM1 ARG 395 HA 0.00 0.14 0.36 -0.75 4.34 4.09 3hkzM1 ARG 395 HB2 0.00 0.02 0.05 -0.04 1.90 1.94 3hkzM1 ARG 395 HB3 0.00 0.04 0.06 -0.04 1.80 1.85 3hkzM1 ARG 395 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 3hkzM1 ARG 395 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 3hkzM1 ARG 395 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 3hkzM1 ARG 395 HD3 0.00 0.01 0.01 -0.04 3.22 3.20