============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 5 0.840 19.990 82.010 -10.547 -99.200 -91.000 PHE 9 1.000 14.332 70.499 -7.239 -99.200 -91.000 PHE 17 1.000 29.175 56.233 6.908 -99.200 -91.000 PHE 19 1.000 34.452 54.645 9.949 -99.200 -91.000 TYR 24 0.840 28.574 45.375 16.437 -99.200 -91.000 TYR 27 0.840 20.912 42.235 21.035 -99.200 -91.000 HIS 33 0.900 37.160 59.121 14.768 -99.200 -91.000 PHE 38 1.000 27.891 68.799 6.432 -99.200 -91.000 PHE 57 1.000 22.032 71.624 -2.815 -99.200 -91.000 HIS 65 0.900 22.406 65.350 11.596 -99.200 -91.000 HIS 72 0.900 30.441 72.388 4.051 -99.200 -91.000 TYR 78 0.840 26.962 74.144 -0.430 -99.200 -91.000 HIS 79 0.900 25.084 82.309 -2.377 -99.200 -91.000 TYR 92 0.840 23.423 54.705 5.713 -99.200 -91.000 PHE 116 1.000 9.860 74.928 -1.786 -99.200 -91.000 PHE 124 1.000 12.973 74.936 -10.286 -99.200 -91.000 TYR 129 0.840 24.176 76.234 -19.228 -99.200 -91.000 TYR 141 0.840 5.053 70.593 -12.146 -99.200 -91.000 PHE 146 1.000 9.933 75.518 -14.147 -99.200 -91.000 PHE 152 1.000 15.444 71.506 -16.418 -99.200 -91.000 TRP 164 1.040 13.632 52.767 -12.973 -99.200 -91.000 TRP6 164 1.020 11.493 51.744 -13.172 -99.200 -91.000 HIS 167 0.900 10.149 58.101 -19.251 -99.200 -91.000 PHE 172 1.000 17.604 65.971 -18.156 -99.200 -91.000 HIS 173 0.900 22.864 72.801 -22.968 -99.200 -91.000 HIS 180 0.900 26.166 48.577 -17.857 -99.200 -91.000 PHE 188 1.000 23.383 52.314 -29.802 -99.200 -91.000 TYR 202 0.840 19.100 57.194 -29.647 -99.200 -91.000 PHE 203 1.000 22.737 59.153 -25.550 -99.200 -91.000 PHE 212 1.000 30.453 67.489 -22.007 -99.200 -91.000 PHE 221 1.000 32.738 60.126 -27.993 -99.200 -91.000 TYR 222 0.840 35.502 66.614 -27.023 -99.200 -91.000 PHE 248 1.000 33.479 65.639 -16.958 -99.200 -91.000 TYR 254 0.840 35.587 77.862 -13.987 -99.200 -91.000 TYR 256 0.840 27.749 73.432 -20.230 -99.200 -91.000 PHE 266 1.000 38.098 74.678 -14.251 -99.200 -91.000 HIS 275 0.900 41.415 63.991 0.399 -99.200 -91.000 HIS 280 0.900 42.472 67.801 -2.016 -99.200 -91.000 TRP 296 1.040 45.553 67.873 -20.570 -99.200 -91.000 TRP6 296 1.020 43.839 67.160 -19.078 -99.200 -91.000 TYR 301 0.840 37.463 60.290 -32.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kzhA1 ARG 4 HA -0.02 -0.13 0.23 -0.75 4.34 3.67 3kzhA1 LYS 5 H -0.01 0.05 0.07 -0.55 8.42 7.97 3kzhA1 LYS 5 HA 0.00 0.19 0.45 -0.75 4.32 4.20 3kzhA1 GLU 6 H 0.01 0.01 -0.76 -0.55 8.60 7.32 3kzhA1 GLU 6 HA 0.02 0.01 0.36 -0.75 4.29 3.92 3kzhA1 GLU 6 HB2 0.03 0.06 -0.00 -0.04 2.09 2.13 3kzhA1 GLU 6 HB3 0.02 0.11 0.06 -0.04 1.99 2.14 3kzhA1 GLU 6 HG2 0.01 -0.17 -0.03 -0.04 2.34 2.10 3kzhA1 GLU 6 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 3kzhA1 PRO 7 HA 0.01 0.08 0.56 -0.51 4.44 4.58 3kzhA1 PRO 7 HB2 -0.04 0.05 0.03 -0.04 2.28 2.29 3kzhA1 PRO 7 HB3 -0.05 0.02 0.17 -0.04 2.02 2.12 3kzhA1 PRO 7 HG2 -0.01 0.03 0.11 -0.04 2.03 2.13 3kzhA1 PRO 7 HG3 -0.02 0.01 0.09 -0.04 2.03 2.07 3kzhA1 PRO 7 HD2 0.00 -0.01 0.24 -0.04 3.68 3.87 3kzhA1 PRO 7 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 3kzhA1 TYR 8 H -0.26 0.19 0.29 -0.55 8.29 7.96 3kzhA1 TYR 8 HA 0.02 0.28 0.96 -0.75 4.56 5.07 3kzhA1 TYR 8 HB2 0.04 0.00 -0.09 -0.04 3.06 2.97 3kzhA1 TYR 8 HB3 0.01 0.08 -0.17 -0.04 2.98 2.87 3kzhA1 TYR 8 HD2 -0.01 0.07 -0.24 -0.04 7.15 6.92 3kzhA1 TYR 8 HE2 -0.07 -0.00 -0.08 -0.04 6.85 6.65 3kzhA1 LEU 9 H 0.19 0.63 0.37 -0.55 8.37 9.01 3kzhA1 LEU 9 HA 0.02 0.07 0.98 -0.75 4.35 4.67 3kzhA1 LEU 9 HB2 0.07 0.04 0.01 -0.04 1.64 1.72 3kzhA1 LEU 9 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.64 3kzhA1 LEU 9 HG 0.14 -0.03 0.04 -0.04 1.64 1.74 3kzhA1 LEU 9 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3kzhA1 LEU 9 HD23 0.10 0.02 -0.24 -0.04 0.89 0.73 3kzhA1 LEU 10 H 0.05 0.63 0.38 -0.55 8.37 8.88 3kzhA1 LEU 10 HA 0.18 0.32 1.06 -0.75 4.35 5.17 3kzhA1 LEU 10 HB2 0.14 0.05 0.01 -0.04 1.64 1.80 3kzhA1 LEU 10 HB3 0.00 0.01 0.19 -0.04 1.64 1.79 3kzhA1 LEU 10 HG 0.06 -0.08 -0.34 -0.04 1.64 1.23 3kzhA1 LEU 10 HD13 0.01 0.06 -0.08 -0.04 0.93 0.88 3kzhA1 LEU 10 HD23 -0.54 0.01 -0.22 -0.04 0.89 0.10 3kzhA1 VAL 11 H 0.23 0.86 0.43 -0.55 8.24 9.20 3kzhA1 VAL 11 HA 0.23 0.04 0.89 -0.75 4.13 4.52 3kzhA1 VAL 11 HB 0.28 0.01 0.11 -0.04 2.12 2.48 3kzhA1 VAL 11 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.89 3kzhA1 VAL 11 HG23 0.06 0.01 -0.21 -0.04 0.95 0.76 3kzhA1 PHE 12 H 0.40 0.65 0.21 -0.55 8.34 9.05 3kzhA1 PHE 12 HA 0.17 0.18 0.89 -0.75 4.62 5.10 3kzhA1 PHE 12 HB2 0.22 0.05 -0.11 -0.04 3.15 3.26 3kzhA1 PHE 12 HB3 0.30 0.02 0.12 -0.04 3.06 3.47 3kzhA1 PHE 12 HD2 0.19 0.00 -0.07 -0.04 7.28 7.36 3kzhA1 PHE 12 HE2 0.27 -0.01 -0.06 -0.04 7.38 7.54 3kzhA1 PHE 12 HZ 0.23 0.00 -0.07 -0.04 7.32 7.44 3kzhA1 GLY 13 H -0.20 0.40 0.14 -0.55 8.43 8.22 3kzhA1 GLY 13 HA2 -0.10 0.03 0.38 -0.51 4.01 3.81 3kzhA1 GLY 13 HA3 0.12 -0.05 0.41 -0.51 4.01 3.99 3kzhA1 ALA 14 H 0.04 -0.01 0.13 -0.55 8.40 8.02 3kzhA1 ALA 14 HA -0.02 0.17 0.45 -0.75 4.34 4.18 3kzhA1 ALA 14 HB3 0.02 -0.01 0.07 -0.04 1.41 1.44 3kzhA1 SER 15 H 0.03 0.30 0.21 -0.55 8.46 8.44 3kzhA1 SER 15 HA 0.14 0.21 0.86 -0.75 4.49 4.95 3kzhA1 SER 15 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 3kzhA1 SER 15 HB3 0.08 0.00 -0.03 -0.04 3.93 3.95 3kzhA1 VAL 16 H 0.07 0.59 0.05 -0.55 8.24 8.40 3kzhA1 VAL 16 HA 0.03 0.40 0.95 -0.75 4.13 4.76 3kzhA1 VAL 16 HB 0.03 -0.14 -0.24 -0.04 2.12 1.72 3kzhA1 VAL 16 HG13 0.01 0.00 -0.38 -0.04 0.97 0.56 3kzhA1 VAL 16 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 3kzhA1 VAL 17 H -0.00 0.69 0.27 -0.55 8.24 8.65 3kzhA1 VAL 17 HA 0.10 0.20 1.00 -0.75 4.13 4.67 3kzhA1 VAL 17 HB -0.32 -0.03 0.18 -0.04 2.12 1.91 3kzhA1 VAL 17 HG13 -0.47 -0.00 -0.14 -0.04 0.97 0.32 3kzhA1 VAL 17 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.94 3kzhA1 ASP 18 H -0.07 0.78 0.32 -0.55 8.40 8.88 3kzhA1 ASP 18 HA -0.21 0.11 0.95 -0.75 4.63 4.72 3kzhA1 ASP 18 HB2 -0.04 0.02 0.11 -0.04 2.71 2.76 3kzhA1 ASP 18 HB3 -0.53 0.03 -0.00 -0.04 2.70 2.16 3kzhA1 VAL 19 H -0.41 0.72 0.35 -0.55 8.24 8.35 3kzhA1 VAL 19 HA -0.16 0.26 1.02 -0.75 4.13 4.49 3kzhA1 VAL 19 HB -0.16 -0.08 0.21 -0.04 2.12 2.05 3kzhA1 VAL 19 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.78 3kzhA1 VAL 19 HG23 -0.08 0.01 -0.17 -0.04 0.95 0.67 3kzhA1 PHE 20 H 0.02 0.74 0.31 -0.55 8.34 8.86 3kzhA1 PHE 20 HA -0.23 0.30 1.17 -0.75 4.62 5.11 3kzhA1 PHE 20 HB2 -0.03 0.00 0.15 -0.04 3.15 3.23 3kzhA1 PHE 20 HB3 -0.69 0.02 -0.06 -0.04 3.06 2.30 3kzhA1 PHE 20 HD2 -0.10 0.06 -0.06 -0.04 7.28 7.14 3kzhA1 PHE 20 HE2 0.11 -0.02 -0.09 -0.04 7.38 7.35 3kzhA1 PHE 20 HZ 0.13 -0.04 -0.07 -0.04 7.32 7.30 3kzhA1 GLY 21 H -0.12 0.73 0.43 -0.55 8.43 8.92 3kzhA1 GLY 21 HA2 0.01 0.22 0.94 -0.51 4.01 4.67 3kzhA1 GLY 21 HA3 -0.05 -0.03 0.33 -0.51 4.01 3.75 3kzhA1 PHE 22 H 0.28 0.73 0.29 -0.55 8.34 9.10 3kzhA1 PHE 22 HA -0.00 0.11 0.82 -0.75 4.62 4.80 3kzhA1 PHE 22 HB2 0.07 -0.05 0.16 -0.04 3.15 3.29 3kzhA1 PHE 22 HB3 0.02 0.09 -0.05 -0.04 3.06 3.08 3kzhA1 PHE 22 HD2 -0.02 0.14 -0.01 -0.04 7.28 7.35 3kzhA1 PHE 22 HE2 -0.07 -0.00 -0.05 -0.04 7.38 7.22 3kzhA1 PHE 22 HZ -0.25 -0.02 -0.06 -0.04 7.32 6.95 3kzhA1 SER 23 H 0.08 0.42 0.07 -0.55 8.46 8.47 3kzhA1 SER 23 HA 0.10 0.08 0.43 -0.75 4.49 4.34 3kzhA1 SER 23 HB2 0.08 -0.23 -0.03 -0.04 3.95 3.74 3kzhA1 SER 23 HB3 0.11 0.21 0.08 -0.04 3.93 4.29 3kzhA1 LYS 24 H 0.08 0.74 0.39 -0.55 8.42 9.08 3kzhA1 LYS 24 HA 0.05 0.15 0.78 -0.75 4.32 4.55 3kzhA1 LYS 24 HB2 0.06 0.03 -0.11 -0.04 1.87 1.80 3kzhA1 LYS 24 HB3 0.03 -0.04 0.13 -0.04 1.79 1.87 3kzhA1 LYS 24 HG2 0.11 0.04 -0.15 -0.04 1.46 1.42 3kzhA1 LYS 24 HG3 0.05 -0.03 -0.12 -0.04 1.46 1.32 3kzhA1 LYS 24 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 3kzhA1 LYS 24 HD3 0.04 0.10 -0.02 -0.04 1.68 1.76 3kzhA1 LYS 24 HE2 0.06 0.02 -0.12 -0.04 2.99 2.91 3kzhA1 LYS 24 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.81 3kzhA1 ALA 25 H 0.07 0.29 -0.10 -0.55 8.40 8.11 3kzhA1 ALA 25 HA 0.03 0.08 0.48 -0.75 4.34 4.17 3kzhA1 ALA 25 HB3 0.03 0.02 0.00 -0.04 1.41 1.43 3kzhA1 SER 26 H 0.03 0.13 0.10 -0.55 8.46 8.17 3kzhA1 SER 26 HA 0.06 -0.07 0.43 -0.75 4.49 4.15 3kzhA1 SER 26 HB2 0.02 -0.00 0.14 -0.04 3.95 4.06 3kzhA1 SER 26 HB3 0.02 0.10 0.01 -0.04 3.93 4.03 3kzhA1 TYR 27 H 0.16 -0.05 0.27 -0.55 8.29 8.12 3kzhA1 TYR 27 HA 0.00 0.13 0.59 -0.75 4.56 4.53 3kzhA1 TYR 27 HB2 0.00 -0.00 0.18 -0.04 3.06 3.20 3kzhA1 TYR 27 HB3 -0.00 -0.10 0.17 -0.04 2.98 3.00 3kzhA1 TYR 27 HD2 -0.02 -0.03 -0.09 -0.04 7.15 6.97 3kzhA1 TYR 27 HE2 -0.05 -0.00 -0.08 -0.04 6.85 6.67 3kzhA1 ARG 28 H -0.81 0.35 0.18 -0.55 8.46 7.63 3kzhA1 ARG 28 HA -0.30 0.12 0.65 -0.75 4.34 4.05 3kzhA1 ARG 28 HB2 -0.19 -0.03 0.00 -0.04 1.90 1.64 3kzhA1 ARG 28 HB3 -0.13 0.08 0.03 -0.04 1.80 1.74 3kzhA1 ARG 28 HG2 -0.08 0.05 -0.04 -0.04 1.67 1.56 3kzhA1 ARG 28 HG3 -0.08 0.05 -0.32 -0.04 1.67 1.28 3kzhA1 ARG 28 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3kzhA1 ARG 28 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 3kzhA1 PRO 29 HA -0.32 0.11 0.62 -0.51 4.44 4.34 3kzhA1 PRO 29 HB2 -0.22 0.02 0.01 -0.04 2.28 2.04 3kzhA1 PRO 29 HB3 -0.36 0.04 0.13 -0.04 2.02 1.79 3kzhA1 PRO 29 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 3kzhA1 PRO 29 HG3 0.06 0.08 0.01 -0.04 2.03 2.14 3kzhA1 PRO 29 HD2 -0.06 0.10 0.18 -0.04 3.68 3.87 3kzhA1 PRO 29 HD3 -0.17 0.14 0.13 -0.04 3.65 3.71 3kzhA1 TYR 30 H -0.40 0.14 0.14 -0.55 8.29 7.62 3kzhA1 TYR 30 HA -0.01 0.00 0.29 -0.75 4.56 4.08 3kzhA1 TYR 30 HB2 -0.03 0.14 0.04 -0.04 3.06 3.17 3kzhA1 TYR 30 HB3 -0.02 -0.02 0.16 -0.04 2.98 3.06 3kzhA1 TYR 30 HD2 -0.02 0.07 -0.14 -0.04 7.15 7.02 3kzhA1 TYR 30 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 3kzhA1 ASN 31 H -0.09 0.15 -0.74 -0.55 8.53 7.30 3kzhA1 ASN 31 HA 0.00 0.08 0.79 -0.75 4.76 4.89 3kzhA1 ASN 31 HB2 -0.02 0.02 -0.21 -0.04 2.88 2.63 3kzhA1 ASN 31 HB3 -0.12 0.09 -0.19 -0.04 2.79 2.53 3kzhA1 ASN 31 HD21 -0.04 0.03 -0.16 -0.04 7.03 6.82 3kzhA1 ASN 31 HD22 -0.10 -0.04 -0.17 -0.04 7.74 7.39 3kzhA1 SER 32 H 0.00 0.14 0.08 -0.55 8.46 8.13 3kzhA1 SER 32 HA 0.02 0.05 0.52 -0.75 4.49 4.33 3kzhA1 SER 32 HB2 0.01 -0.01 0.06 -0.04 3.95 3.98 3kzhA1 SER 32 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 3kzhA1 THR 33 H 0.05 0.17 0.15 -0.55 8.28 8.10 3kzhA1 THR 33 HA 0.02 0.19 0.72 -0.75 4.39 4.58 3kzhA1 THR 33 HB 0.13 -0.05 0.00 -0.04 4.32 4.37 3kzhA1 THR 33 HG23 0.10 0.04 -0.16 -0.04 1.22 1.16 3kzhA1 PRO 34 HA 0.04 0.06 0.57 -0.51 4.44 4.61 3kzhA1 PRO 34 HB2 0.04 0.05 -0.01 -0.04 2.28 2.32 3kzhA1 PRO 34 HB3 0.03 0.03 0.07 -0.04 2.02 2.10 3kzhA1 PRO 34 HG2 0.04 -0.03 -0.02 -0.04 2.03 1.98 3kzhA1 PRO 34 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 3kzhA1 PRO 34 HD2 0.03 0.08 0.17 -0.04 3.68 3.92 3kzhA1 PRO 34 HD3 0.02 0.18 0.08 -0.04 3.65 3.90 3kzhA1 GLY 35 H 0.07 0.19 0.18 -0.55 8.43 8.33 3kzhA1 GLY 35 HA2 0.10 0.04 0.51 -0.51 4.01 4.16 3kzhA1 GLY 35 HA3 0.11 0.11 0.31 -0.51 4.01 4.03 3kzhA1 HIS 36 H 0.24 0.65 0.28 -0.55 8.41 9.03 3kzhA1 HIS 36 HA 0.07 0.13 0.98 -0.75 4.63 5.04 3kzhA1 HIS 36 HB2 0.04 0.01 -0.05 -0.04 3.26 3.22 3kzhA1 HIS 36 HB3 0.09 -0.01 0.12 -0.04 3.20 3.36 3kzhA1 HIS 36 HD2 -0.10 -0.03 -0.11 -0.04 6.97 6.68 3kzhA1 HIS 36 HE1 0.01 -0.02 0.04 -0.04 7.75 7.73 3kzhA1 VAL 37 H -0.12 0.17 0.17 -0.55 8.24 7.91 3kzhA1 VAL 37 HA -0.02 0.32 0.95 -0.75 4.13 4.63 3kzhA1 VAL 37 HB -0.06 -0.02 0.10 -0.04 2.12 2.11 3kzhA1 VAL 37 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 3kzhA1 VAL 37 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 3kzhA1 LYS 38 H 0.06 0.74 0.38 -0.55 8.42 9.05 3kzhA1 LYS 38 HA -0.07 0.13 0.90 -0.75 4.32 4.52 3kzhA1 LYS 38 HB2 0.28 0.03 -0.03 -0.04 1.87 2.11 3kzhA1 LYS 38 HB3 0.34 -0.07 0.08 -0.04 1.79 2.10 3kzhA1 LYS 38 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 3kzhA1 LYS 38 HG3 0.08 -0.01 -0.04 -0.04 1.46 1.45 3kzhA1 LYS 38 HD2 0.14 -0.05 -0.14 -0.04 1.69 1.60 3kzhA1 LYS 38 HD3 0.05 0.06 -0.31 -0.04 1.68 1.44 3kzhA1 LYS 38 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3kzhA1 LYS 38 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 3kzhA1 ILE 39 H -0.06 0.23 0.17 -0.55 8.25 8.04 3kzhA1 ILE 39 HA -0.11 0.32 1.13 -0.75 4.18 4.77 3kzhA1 ILE 39 HB -0.15 -0.00 0.13 -0.04 1.89 1.82 3kzhA1 ILE 39 HG12 -0.03 -0.02 -0.04 -0.04 1.49 1.36 3kzhA1 ILE 39 HG13 -0.06 0.00 -0.20 -0.04 1.21 0.91 3kzhA1 ILE 39 HG23 -0.21 -0.00 -0.06 -0.04 0.93 0.62 3kzhA1 ILE 39 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.71 3kzhA1 SER 40 H -0.16 0.67 0.35 -0.55 8.46 8.77 3kzhA1 SER 40 HA -0.38 0.17 0.77 -0.75 4.49 4.29 3kzhA1 SER 40 HB2 -0.03 0.05 0.06 -0.04 3.95 3.98 3kzhA1 SER 40 HB3 -0.02 0.05 -0.14 -0.04 3.93 3.78 3kzhA1 PHE 41 H -0.20 0.21 0.17 -0.55 8.34 7.97 3kzhA1 PHE 41 HA -0.05 0.15 1.00 -0.75 4.62 4.96 3kzhA1 PHE 41 HB2 -0.10 0.03 0.11 -0.04 3.15 3.15 3kzhA1 PHE 41 HB3 -0.01 0.08 0.03 -0.04 3.06 3.12 3kzhA1 PHE 41 HD2 -0.35 0.04 -0.03 -0.04 7.28 6.90 3kzhA1 PHE 41 HE2 -0.21 -0.01 -0.08 -0.04 7.38 7.04 3kzhA1 PHE 41 HZ -0.02 -0.00 -0.16 -0.04 7.32 7.09 3kzhA1 GLY 42 H 0.14 0.93 0.38 -0.55 8.43 9.33 3kzhA1 GLY 42 HA2 0.06 0.22 0.81 -0.51 4.01 4.60 3kzhA1 GLY 42 HA3 0.06 -0.10 0.23 -0.51 4.01 3.70 3kzhA1 GLY 43 H 0.03 0.09 -0.01 -0.55 8.43 7.99 3kzhA1 GLY 43 HA2 0.02 -0.04 0.34 -0.51 4.01 3.83 3kzhA1 GLY 43 HA3 0.05 0.26 0.66 -0.51 4.01 4.47 3kzhA1 VAL 44 H 0.02 0.13 0.11 -0.55 8.24 7.95 3kzhA1 VAL 44 HA -0.00 0.07 0.38 -0.75 4.13 3.83 3kzhA1 VAL 44 HB 0.03 -0.05 0.14 -0.04 2.12 2.21 3kzhA1 VAL 44 HG13 0.03 0.03 -0.11 -0.04 0.97 0.88 3kzhA1 VAL 44 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 3kzhA1 CYS 45 H 0.03 0.03 -0.16 -0.55 8.50 7.86 3kzhA1 CYS 45 HA -0.04 0.10 0.27 -0.75 4.58 4.16 3kzhA1 CYS 45 HB2 0.16 0.02 -0.13 -0.04 2.97 2.97 3kzhA1 CYS 45 HB3 0.22 0.14 -0.29 -0.04 2.97 2.99 3kzhA1 ARG 46 H -0.07 0.15 -0.36 -0.55 8.46 7.62 3kzhA1 ARG 46 HA -1.11 0.12 0.32 -0.75 4.34 2.91 3kzhA1 ARG 46 HB2 0.11 0.05 0.17 -0.04 1.90 2.19 3kzhA1 ARG 46 HB3 -0.04 0.11 -0.08 -0.04 1.80 1.75 3kzhA1 ARG 46 HG2 -0.18 0.02 0.00 -0.04 1.67 1.47 3kzhA1 ARG 46 HG3 0.35 -0.02 -0.02 -0.04 1.67 1.93 3kzhA1 ARG 46 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.11 3kzhA1 ARG 46 HD3 0.08 0.09 -0.03 -0.04 3.22 3.31 3kzhA1 ASN 47 H -0.13 0.34 -0.30 -0.55 8.53 7.89 3kzhA1 ASN 47 HA -0.13 0.08 0.37 -0.75 4.76 4.32 3kzhA1 ASN 47 HB2 -0.05 0.05 0.09 -0.04 2.88 2.92 3kzhA1 ASN 47 HB3 -0.04 0.04 -0.02 -0.04 2.79 2.73 3kzhA1 ASN 47 HD21 0.01 -0.21 -0.21 -0.04 7.03 6.58 3kzhA1 ASN 47 HD22 -0.01 -0.10 -0.13 -0.04 7.74 7.47 3kzhA1 ILE 48 H -0.16 0.38 -0.16 -0.55 8.25 7.77 3kzhA1 ILE 48 HA -0.09 0.07 0.25 -0.75 4.18 3.66 3kzhA1 ILE 48 HB -0.11 0.05 0.08 -0.04 1.89 1.87 3kzhA1 ILE 48 HG12 -0.02 0.16 0.10 -0.04 1.49 1.68 3kzhA1 ILE 48 HG13 -0.04 0.08 0.04 -0.04 1.21 1.25 3kzhA1 ILE 48 HG23 -0.04 0.01 -0.22 -0.04 0.93 0.64 3kzhA1 ILE 48 HD13 0.02 -0.05 -0.13 -0.04 0.88 0.68 3kzhA1 ALA 49 H -0.42 0.43 -0.20 -0.55 8.40 7.67 3kzhA1 ALA 49 HA -0.20 0.06 0.21 -0.75 4.34 3.65 3kzhA1 ALA 49 HB3 -0.66 -0.00 -0.01 -0.04 1.41 0.69 3kzhA1 GLU 50 H -0.54 0.25 -0.45 -0.55 8.60 7.32 3kzhA1 GLU 50 HA -0.47 0.02 0.34 -0.75 4.29 3.43 3kzhA1 GLU 50 HB2 -0.42 0.04 0.08 -0.04 2.09 1.75 3kzhA1 GLU 50 HB3 -0.16 0.01 0.08 -0.04 1.99 1.88 3kzhA1 GLU 50 HG2 0.00 0.04 -0.14 -0.04 2.34 2.20 3kzhA1 GLU 50 HG3 0.11 -0.03 -0.02 -0.04 2.34 2.36 3kzhA1 ASN 51 H -0.15 0.49 -0.13 -0.55 8.53 8.20 3kzhA1 ASN 51 HA -0.05 -0.02 0.15 -0.75 4.76 4.09 3kzhA1 ASN 51 HB2 -0.07 0.17 0.13 -0.04 2.88 3.07 3kzhA1 ASN 51 HB3 -0.05 -0.03 0.11 -0.04 2.79 2.78 3kzhA1 ASN 51 HD21 -0.03 -0.10 -0.06 -0.04 7.03 6.80 3kzhA1 ASN 51 HD22 -0.07 0.18 -0.29 -0.04 7.74 7.52 3kzhA1 ALA 53 HA 0.04 0.13 0.28 -0.75 4.34 4.04 3kzhA1 ALA 53 HB3 0.07 -0.01 -0.17 -0.04 1.41 1.25 3kzhA1 ARG 54 H -0.00 0.60 -0.98 -0.55 8.46 7.52 3kzhA1 ARG 54 HA 0.01 0.04 0.38 -0.75 4.34 4.02 3kzhA1 ARG 54 HB2 -0.02 0.11 0.06 -0.04 1.90 2.01 3kzhA1 ARG 54 HB3 -0.01 -0.06 -0.02 -0.04 1.80 1.67 3kzhA1 ARG 54 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 3kzhA1 ARG 54 HG3 0.01 0.08 -0.06 -0.04 1.67 1.66 3kzhA1 ARG 54 HD2 -0.00 -0.06 -0.24 -0.04 3.22 2.87 3kzhA1 ARG 54 HD3 -0.00 0.01 -0.08 -0.04 3.22 3.11 3kzhA1 VAL 55 H 0.03 0.33 0.16 -0.55 8.24 8.21 3kzhA1 VAL 55 HA 0.02 -0.03 0.81 -0.75 4.13 4.18 3kzhA1 VAL 55 HB -0.05 -0.07 0.11 -0.04 2.12 2.08 3kzhA1 VAL 55 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 3kzhA1 VAL 55 HG23 0.11 0.06 -0.12 -0.04 0.95 0.96 3kzhA1 GLY 56 H 0.06 0.43 -0.46 -0.55 8.43 7.92 3kzhA1 GLY 56 HA2 0.07 0.09 0.24 -0.51 4.01 3.91 3kzhA1 GLY 56 HA3 0.11 0.04 0.59 -0.51 4.01 4.24 3kzhA1 VAL 57 H 0.10 0.04 -0.19 -0.55 8.24 7.64 3kzhA1 VAL 57 HA 0.03 0.08 0.44 -0.75 4.13 3.93 3kzhA1 VAL 57 HB 0.05 0.04 -0.14 -0.04 2.12 2.03 3kzhA1 VAL 57 HG13 0.03 0.03 -0.23 -0.04 0.97 0.76 3kzhA1 VAL 57 HG23 0.09 -0.01 -0.21 -0.04 0.95 0.78 3kzhA1 ASN 58 H 0.06 0.16 0.15 -0.55 8.53 8.35 3kzhA1 ASN 58 HA 0.14 0.08 0.59 -0.75 4.76 4.81 3kzhA1 ASN 58 HB2 0.08 -0.02 0.16 -0.04 2.88 3.06 3kzhA1 ASN 58 HB3 0.11 0.11 0.33 -0.04 2.79 3.30 3kzhA1 ASN 58 HD21 0.07 0.03 -0.12 -0.04 7.03 6.96 3kzhA1 ASN 58 HD22 0.12 0.29 -0.32 -0.04 7.74 7.79 3kzhA1 THR 59 H 0.13 0.31 0.29 -0.55 8.28 8.47 3kzhA1 THR 59 HA 0.16 0.18 1.04 -0.75 4.39 5.01 3kzhA1 THR 59 HB 0.09 -0.06 0.16 -0.04 4.32 4.48 3kzhA1 THR 59 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.06 3kzhA1 ASN 60 H 0.20 0.85 0.35 -0.55 8.53 9.39 3kzhA1 ASN 60 HA 0.13 0.21 0.91 -0.75 4.76 5.26 3kzhA1 ASN 60 HB2 -0.11 0.00 -0.06 -0.04 2.88 2.68 3kzhA1 ASN 60 HB3 0.16 -0.05 0.11 -0.04 2.79 2.96 3kzhA1 ASN 60 HD21 -0.20 -0.07 -0.02 -0.04 7.03 6.69 3kzhA1 ASN 60 HD22 -0.51 0.03 -0.05 -0.04 7.74 7.16 3kzhA1 PHE 61 H 0.25 0.72 0.04 -0.55 8.34 8.79 3kzhA1 PHE 61 HA 0.08 0.28 0.89 -0.75 4.62 5.11 3kzhA1 PHE 61 HB2 0.15 -0.02 -0.14 -0.04 3.15 3.10 3kzhA1 PHE 61 HB3 0.21 0.02 -0.09 -0.04 3.06 3.16 3kzhA1 PHE 61 HD2 0.20 0.11 -0.11 -0.04 7.28 7.44 3kzhA1 PHE 61 HE2 0.04 -0.15 -0.27 -0.04 7.38 6.96 3kzhA1 PHE 61 HZ -0.02 -0.01 -0.43 -0.04 7.32 6.83 3kzhA1 SER 63 HA -0.47 -0.00 0.22 -0.75 4.49 3.48 3kzhA1 SER 63 HB2 -1.50 0.03 -0.31 -0.04 3.95 2.13 3kzhA1 SER 63 HB3 -0.44 -0.05 -0.15 -0.04 3.93 3.25 3kzhA1 ILE 64 H -0.20 0.10 0.06 -0.55 8.25 7.66 3kzhA1 ILE 64 HA -0.20 0.22 0.87 -0.75 4.18 4.31 3kzhA1 ILE 64 HB -0.12 -0.17 0.11 -0.04 1.89 1.67 3kzhA1 ILE 64 HG12 -0.20 0.11 -0.03 -0.04 1.49 1.33 3kzhA1 ILE 64 HG13 -0.24 -0.04 -0.40 -0.04 1.21 0.49 3kzhA1 ILE 64 HG23 -0.10 0.09 -0.10 -0.04 0.93 0.77 3kzhA1 ILE 64 HD13 -0.10 -0.01 0.01 -0.04 0.88 0.74 3kzhA1 LEU 65 H -0.13 0.28 0.10 -0.55 8.37 8.08 3kzhA1 LEU 65 HA -0.05 0.17 0.92 -0.75 4.35 4.64 3kzhA1 LEU 65 HB2 -0.07 0.13 0.00 -0.04 1.64 1.67 3kzhA1 LEU 65 HB3 -0.04 -0.30 0.15 -0.04 1.64 1.42 3kzhA1 LEU 65 HG -0.10 0.06 -0.23 -0.04 1.64 1.33 3kzhA1 LEU 65 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.81 3kzhA1 LEU 65 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 3kzhA1 GLY 66 H -0.02 0.00 0.09 -0.55 8.43 7.97 3kzhA1 GLY 66 HA2 -0.03 0.30 0.85 -0.51 4.01 4.62 3kzhA1 GLY 66 HA3 -0.01 -0.10 -0.14 -0.51 4.01 3.24 3kzhA1 ASN 67 H -0.02 0.09 -0.02 -0.55 8.53 8.03 3kzhA1 ASN 67 HA -0.01 0.06 0.28 -0.75 4.76 4.33 3kzhA1 ASN 67 HB2 -0.02 0.00 -0.33 -0.04 2.88 2.50 3kzhA1 ASN 67 HB3 -0.02 0.29 -0.03 -0.04 2.79 3.00 3kzhA1 ASN 67 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 3kzhA1 ASN 67 HD22 -0.01 -0.13 0.07 -0.04 7.74 7.63 3kzhA1 ASP 68 H -0.01 -0.02 -0.76 -0.55 8.40 7.06 3kzhA1 ASP 68 HA -0.02 0.23 0.49 -0.75 4.63 4.57 3kzhA1 ASP 68 HB2 -0.06 -0.18 0.24 -0.04 2.71 2.66 3kzhA1 ASP 68 HB3 -0.03 0.28 0.13 -0.04 2.70 3.05 3kzhA1 GLU 69 H -0.08 0.21 0.17 -0.55 8.60 8.36 3kzhA1 GLU 69 HA -0.00 0.17 0.43 -0.75 4.29 4.13 3kzhA1 GLU 69 HB2 -0.09 0.02 0.16 -0.04 2.09 2.15 3kzhA1 GLU 69 HB3 -0.14 0.03 -0.00 -0.04 1.99 1.84 3kzhA1 GLU 69 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 3kzhA1 GLU 69 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 3kzhA1 HIS 70 H -0.03 0.09 -0.09 -0.55 8.41 7.83 3kzhA1 HIS 70 HA 0.07 0.16 0.50 -0.75 4.63 4.61 3kzhA1 HIS 70 HB2 0.02 -0.06 0.06 -0.04 3.26 3.25 3kzhA1 HIS 70 HB3 0.06 0.09 -0.01 -0.04 3.20 3.29 3kzhA1 HIS 70 HD2 0.06 0.03 -0.10 -0.04 6.97 6.91 3kzhA1 HIS 70 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 3kzhA1 GLY 71 H 0.06 0.08 -0.46 -0.55 8.43 7.56 3kzhA1 GLY 71 HA2 0.02 0.11 0.43 -0.51 4.01 4.06 3kzhA1 GLY 71 HA3 0.01 -0.04 0.23 -0.51 4.01 3.70 3kzhA1 LYS 72 H 0.03 0.28 -0.25 -0.55 8.42 7.92 3kzhA1 LYS 72 HA 0.00 0.09 0.32 -0.75 4.32 3.98 3kzhA1 LYS 72 HB2 0.03 0.10 0.06 -0.04 1.87 2.01 3kzhA1 LYS 72 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 3kzhA1 LYS 72 HG2 0.00 0.00 -0.04 -0.04 1.46 1.39 3kzhA1 LYS 72 HG3 0.01 0.21 0.01 -0.04 1.46 1.65 3kzhA1 LYS 72 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3kzhA1 LYS 72 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3kzhA1 LYS 72 HE2 -0.00 -0.10 -0.19 -0.04 2.99 2.66 3kzhA1 LYS 72 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3kzhA1 SER 73 H 0.09 0.16 -0.47 -0.55 8.46 7.70 3kzhA1 SER 73 HA 0.13 0.07 0.38 -0.75 4.49 4.31 3kzhA1 SER 73 HB2 0.25 0.11 0.13 -0.04 3.95 4.39 3kzhA1 SER 73 HB3 0.44 -0.00 -0.01 -0.04 3.93 4.31 3kzhA1 ILE 74 H -0.06 0.38 -0.16 -0.55 8.25 7.86 3kzhA1 ILE 74 HA -0.65 0.04 0.36 -0.75 4.18 3.18 3kzhA1 ILE 74 HB -0.08 0.07 0.14 -0.04 1.89 1.98 3kzhA1 ILE 74 HG12 -0.12 0.10 0.07 -0.04 1.49 1.50 3kzhA1 ILE 74 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.03 3kzhA1 ILE 74 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 3kzhA1 ILE 74 HD13 -0.30 -0.01 -0.11 -0.04 0.88 0.41 3kzhA1 VAL 75 H -0.06 0.42 -0.13 -0.55 8.24 7.91 3kzhA1 VAL 75 HA -0.10 0.09 0.28 -0.75 4.13 3.65 3kzhA1 VAL 75 HB -0.03 0.01 0.10 -0.04 2.12 2.16 3kzhA1 VAL 75 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 3kzhA1 VAL 75 HG23 -0.04 0.07 0.02 -0.04 0.95 0.97 3kzhA1 GLU 76 H -0.02 0.48 -0.24 -0.55 8.60 8.28 3kzhA1 GLU 76 HA -0.02 0.03 0.38 -0.75 4.29 3.92 3kzhA1 GLU 76 HB2 0.05 0.10 0.18 -0.04 2.09 2.38 3kzhA1 GLU 76 HB3 0.05 -0.04 0.02 -0.04 1.99 1.97 3kzhA1 GLU 76 HG2 0.01 0.08 0.07 -0.04 2.34 2.46 3kzhA1 GLU 76 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 3kzhA1 HIS 77 H 0.02 0.45 -0.21 -0.55 8.41 8.14 3kzhA1 HIS 77 HA 0.02 0.00 0.43 -0.75 4.63 4.33 3kzhA1 HIS 77 HB2 0.09 0.00 0.13 -0.04 3.26 3.44 3kzhA1 HIS 77 HB3 -0.24 0.12 0.17 -0.04 3.20 3.21 3kzhA1 HIS 77 HD2 0.20 -0.02 0.04 -0.04 6.97 7.14 3kzhA1 HIS 77 HE1 0.21 0.03 -0.04 -0.04 7.75 7.89 3kzhA1 SER 78 H -0.23 0.50 -0.15 -0.55 8.46 8.03 3kzhA1 SER 78 HA -1.26 -0.04 0.47 -0.75 4.49 2.89 3kzhA1 SER 78 HB2 -0.84 0.43 0.21 -0.04 3.95 3.71 3kzhA1 SER 78 HB3 -0.66 -0.07 0.08 -0.04 3.93 3.24 3kzhA1 LYS 79 H -0.18 0.36 -0.19 -0.55 8.42 7.86 3kzhA1 LYS 79 HA -0.12 0.09 0.46 -0.75 4.32 3.99 3kzhA1 LYS 79 HB2 -0.06 0.06 0.11 -0.04 1.87 1.94 3kzhA1 LYS 79 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 3kzhA1 LYS 79 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.37 3kzhA1 LYS 79 HG3 -0.08 0.14 0.02 -0.04 1.46 1.50 3kzhA1 LYS 79 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.50 3kzhA1 LYS 79 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 3kzhA1 LYS 79 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3kzhA1 LYS 79 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.88 3kzhA1 LYS 80 H -0.14 0.27 -0.25 -0.55 8.42 7.75 3kzhA1 LYS 80 HA -0.05 0.01 0.47 -0.75 4.32 3.99 3kzhA1 LYS 80 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.89 3kzhA1 LYS 80 HB3 -0.13 0.09 0.21 -0.04 1.79 1.92 3kzhA1 LYS 80 HG2 -0.04 0.07 -0.17 -0.04 1.46 1.28 3kzhA1 LYS 80 HG3 -0.00 -0.07 0.03 -0.04 1.46 1.37 3kzhA1 LYS 80 HD2 0.07 -0.07 -0.01 -0.04 1.69 1.64 3kzhA1 LYS 80 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 3kzhA1 LYS 80 HE2 0.03 0.07 -0.04 -0.04 2.99 3.01 3kzhA1 LYS 80 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.93 3kzhA1 ILE 81 H -0.24 0.44 -0.01 -0.55 8.25 7.89 3kzhA1 ILE 81 HA -0.06 0.07 0.53 -0.75 4.18 3.97 3kzhA1 ILE 81 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 3kzhA1 ILE 81 HG12 -0.57 0.09 0.08 -0.04 1.49 1.05 3kzhA1 ILE 81 HG13 -0.19 -0.08 -0.01 -0.04 1.21 0.89 3kzhA1 ILE 81 HG23 0.07 -0.00 -0.16 -0.04 0.93 0.80 3kzhA1 ILE 81 HD13 -0.05 -0.00 -0.07 -0.04 0.88 0.71 3kzhA1 GLY 82 H -0.21 0.42 0.00 -0.55 8.43 8.09 3kzhA1 GLY 82 HA2 -0.20 -0.01 0.22 -0.51 4.01 3.51 3kzhA1 GLY 82 HA3 -0.09 0.24 0.96 -0.51 4.01 4.62 3kzhA1 TYR 83 H -0.25 0.06 0.15 -0.55 8.29 7.70 3kzhA1 TYR 83 HA -0.19 0.22 0.91 -0.75 4.56 4.74 3kzhA1 TYR 83 HB2 -0.00 -0.06 -0.05 -0.04 3.06 2.90 3kzhA1 TYR 83 HB3 -0.08 0.28 -0.05 -0.04 2.98 3.08 3kzhA1 TYR 83 HD2 0.06 0.04 -0.08 -0.04 7.15 7.13 3kzhA1 TYR 83 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 3kzhA1 HIS 84 H -0.23 0.55 0.17 -0.55 8.41 8.35 3kzhA1 HIS 84 HA -0.04 0.10 0.44 -0.75 4.63 4.38 3kzhA1 HIS 84 HB2 -0.02 0.03 0.18 -0.04 3.26 3.41 3kzhA1 HIS 84 HB3 -0.04 -0.03 -0.01 -0.04 3.20 3.07 3kzhA1 HIS 84 HD2 0.01 0.05 0.09 -0.04 6.97 7.07 3kzhA1 HIS 84 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.61 3kzhA1 ASP 86 HA -0.01 -0.06 0.28 -0.75 4.63 4.09 3kzhA1 ASP 86 HB2 -0.04 0.01 -0.03 -0.04 2.71 2.61 3kzhA1 ASP 86 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.60 3kzhA1 ASP 87 H -0.01 0.23 0.22 -0.55 8.40 8.30 3kzhA1 ASP 87 HA 0.03 0.13 0.55 -0.75 4.63 4.59 3kzhA1 ASP 87 HB2 -0.04 0.04 0.07 -0.04 2.71 2.74 3kzhA1 ASP 87 HB3 -0.03 -0.03 0.16 -0.04 2.70 2.76 3kzhA1 SER 88 H 0.01 0.07 -0.55 -0.55 8.46 7.45 3kzhA1 SER 88 HA 0.03 0.24 0.20 -0.75 4.49 4.21 3kzhA1 SER 88 HB2 -0.07 -0.12 -0.06 -0.04 3.95 3.66 3kzhA1 SER 88 HB3 -0.15 -0.05 -0.07 -0.04 3.93 3.62 3kzhA1 VAL 90 HA -0.08 -0.19 0.09 -0.75 4.13 3.20 3kzhA1 VAL 90 HB -0.03 -0.13 -0.17 -0.04 2.12 1.75 3kzhA1 VAL 90 HG13 -0.03 0.02 -0.36 -0.04 0.97 0.56 3kzhA1 VAL 90 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 3kzhA1 ILE 91 H -0.06 0.25 0.01 -0.55 8.25 7.90 3kzhA1 ILE 91 HA -0.05 0.20 0.92 -0.75 4.18 4.50 3kzhA1 ILE 91 HB -0.04 -0.12 0.14 -0.04 1.89 1.82 3kzhA1 ILE 91 HG12 -0.08 0.08 -0.02 -0.04 1.49 1.42 3kzhA1 ILE 91 HG13 -0.10 0.11 0.02 -0.04 1.21 1.20 3kzhA1 ILE 91 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.76 3kzhA1 ILE 91 HD13 -0.06 -0.01 0.04 -0.04 0.88 0.81 3kzhA1 GLU 92 H -0.02 0.24 0.08 -0.55 8.60 8.36 3kzhA1 GLU 92 HA -0.01 0.02 0.39 -0.75 4.29 3.94 3kzhA1 GLU 92 HB2 -0.01 0.01 0.17 -0.04 2.09 2.23 3kzhA1 GLU 92 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 3kzhA1 GLU 92 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.26 3kzhA1 GLU 92 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 3kzhA1 GLY 93 H -0.01 0.18 0.20 -0.55 8.43 8.25 3kzhA1 GLY 93 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.83 3kzhA1 GLY 93 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 3kzhA1 GLY 94 H -0.02 0.22 -0.83 -0.55 8.43 7.26 3kzhA1 GLY 94 HA2 -0.02 0.03 0.41 -0.51 4.01 3.93 3kzhA1 GLY 94 HA3 -0.02 0.01 0.24 -0.51 4.01 3.72 3kzhA1 SER 95 H -0.01 0.16 0.16 -0.55 8.46 8.22 3kzhA1 SER 95 HA -0.00 0.12 1.04 -0.75 4.49 4.89 3kzhA1 SER 95 HB2 0.01 0.04 0.03 -0.04 3.95 3.98 3kzhA1 SER 95 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 3kzhA1 THR 96 H 0.03 -0.02 0.11 -0.55 8.28 7.85 3kzhA1 THR 96 HA 0.00 0.18 0.45 -0.75 4.39 4.27 3kzhA1 THR 96 HB 0.12 -0.08 0.02 -0.04 4.32 4.34 3kzhA1 THR 96 HG23 0.04 0.11 -0.10 -0.04 1.22 1.22 3kzhA1 PRO 97 HA 0.02 0.33 0.57 -0.51 4.44 4.85 3kzhA1 PRO 97 HB2 0.02 0.17 0.28 -0.04 2.28 2.70 3kzhA1 PRO 97 HB3 0.01 -0.07 0.06 -0.04 2.02 1.98 3kzhA1 PRO 97 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 3kzhA1 PRO 97 HG3 -0.01 -0.07 0.12 -0.04 2.03 2.04 3kzhA1 PRO 97 HD2 -0.00 0.23 0.35 -0.04 3.68 4.22 3kzhA1 PRO 97 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 3kzhA1 THR 98 H 0.04 0.30 0.37 -0.55 8.28 8.44 3kzhA1 THR 98 HA 0.00 0.23 0.89 -0.75 4.39 4.75 3kzhA1 THR 98 HB 0.07 -0.07 0.13 -0.04 4.32 4.40 3kzhA1 THR 98 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 3kzhA1 TYR 99 H -0.01 0.56 0.27 -0.55 8.29 8.57 3kzhA1 TYR 99 HA -0.09 0.21 1.08 -0.75 4.56 5.01 3kzhA1 TYR 99 HB2 -0.08 -0.04 -0.05 -0.04 3.06 2.85 3kzhA1 TYR 99 HB3 -0.20 -0.04 0.15 -0.04 2.98 2.84 3kzhA1 TYR 99 HD2 -0.20 -0.04 -0.03 -0.04 7.15 6.84 3kzhA1 TYR 99 HE2 0.11 -0.00 -0.12 -0.04 6.85 6.79 3kzhA1 LEU 100 H -0.31 0.64 0.31 -0.55 8.37 8.46 3kzhA1 LEU 100 HA -0.34 0.30 1.04 -0.75 4.35 4.59 3kzhA1 LEU 100 HB2 -0.13 -0.02 0.08 -0.04 1.64 1.52 3kzhA1 LEU 100 HB3 -0.18 -0.02 0.26 -0.04 1.64 1.67 3kzhA1 LEU 100 HG -0.15 -0.04 -0.17 -0.04 1.64 1.24 3kzhA1 LEU 100 HD13 -0.12 0.04 -0.03 -0.04 0.93 0.78 3kzhA1 LEU 100 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 3kzhA1 ALA 101 H -0.41 0.70 0.41 -0.55 8.40 8.56 3kzhA1 ALA 101 HA -0.29 0.17 1.13 -0.75 4.34 4.59 3kzhA1 ALA 101 HB3 -0.18 0.00 -0.03 -0.04 1.41 1.16 3kzhA1 ILE 102 H -0.15 0.70 0.28 -0.55 8.25 8.54 3kzhA1 ILE 102 HA -0.15 0.14 1.04 -0.75 4.18 4.46 3kzhA1 ILE 102 HB -0.15 -0.04 0.09 -0.04 1.89 1.75 3kzhA1 ILE 102 HG12 -0.07 0.02 -0.03 -0.04 1.49 1.38 3kzhA1 ILE 102 HG13 -0.10 -0.09 -0.32 -0.04 1.21 0.66 3kzhA1 ILE 102 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.61 3kzhA1 ILE 102 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.72 3kzhA1 LEU 103 H -0.23 0.81 0.38 -0.55 8.37 8.79 3kzhA1 LEU 103 HA -0.19 0.33 0.68 -0.75 4.35 4.42 3kzhA1 LEU 103 HB2 -0.26 -0.04 0.09 -0.04 1.64 1.39 3kzhA1 LEU 103 HB3 -0.12 -0.10 -0.08 -0.04 1.64 1.30 3kzhA1 LEU 103 HG -0.35 0.05 -0.06 -0.04 1.64 1.23 3kzhA1 LEU 103 HD13 -0.14 -0.02 -0.26 -0.04 0.93 0.47 3kzhA1 LEU 103 HD23 -0.85 -0.02 -0.19 -0.04 0.89 -0.21 3kzhA1 ASP 104 H -0.12 0.46 0.26 -0.55 8.40 8.45 3kzhA1 ASP 104 HA -0.05 0.21 0.80 -0.75 4.63 4.84 3kzhA1 ASP 104 HB2 0.06 -0.15 0.29 -0.04 2.71 2.87 3kzhA1 ASP 104 HB3 -0.15 0.15 0.15 -0.04 2.70 2.81 3kzhA1 GLU 105 H 0.07 0.10 0.21 -0.55 8.60 8.43 3kzhA1 GLU 105 HA 0.06 0.35 0.43 -0.75 4.29 4.37 3kzhA1 GLU 105 HB2 0.04 0.06 0.00 -0.04 2.09 2.15 3kzhA1 GLU 105 HB3 0.06 0.06 -0.06 -0.04 1.99 2.01 3kzhA1 GLU 105 HG2 0.04 -0.02 -0.06 -0.04 2.34 2.26 3kzhA1 GLU 105 HG3 0.04 0.04 -0.05 -0.04 2.34 2.33 3kzhA1 ASN 106 H 0.02 -0.08 -0.27 -0.55 8.53 7.65 3kzhA1 ASN 106 HA 0.02 0.21 0.66 -0.75 4.76 4.89 3kzhA1 ASN 106 HB2 0.01 -0.11 0.02 -0.04 2.88 2.76 3kzhA1 ASN 106 HB3 0.01 0.06 0.05 -0.04 2.79 2.87 3kzhA1 ASN 106 HD21 0.03 0.03 0.01 -0.04 7.03 7.05 3kzhA1 ASN 106 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 3kzhA1 GLY 107 H 0.02 0.07 -0.22 -0.55 8.43 7.75 3kzhA1 GLY 107 HA2 0.07 0.11 0.26 -0.51 4.01 3.93 3kzhA1 GLY 107 HA3 0.04 0.21 0.77 -0.51 4.01 4.52 3kzhA1 GLU 108 H -0.02 -0.08 -0.04 -0.55 8.60 7.91 3kzhA1 GLU 108 HA -0.03 0.26 0.55 -0.75 4.29 4.31 3kzhA1 GLU 108 HB2 -0.03 -0.09 0.09 -0.04 2.09 2.03 3kzhA1 GLU 108 HB3 -0.03 0.09 0.08 -0.04 1.99 2.09 3kzhA1 GLU 108 HG2 -0.01 0.08 -0.15 -0.04 2.34 2.22 3kzhA1 GLU 108 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.17 3kzhA1 VAL 110 HA -0.10 -0.10 0.18 -0.75 4.13 3.35 3kzhA1 VAL 110 HB -0.30 -0.05 0.05 -0.04 2.12 1.78 3kzhA1 VAL 110 HG13 -0.15 -0.01 -0.21 -0.04 0.97 0.56 3kzhA1 VAL 110 HG23 -0.93 0.01 0.05 -0.04 0.95 0.04 3kzhA1 SER 111 H -0.14 0.51 0.30 -0.55 8.46 8.57 3kzhA1 SER 111 HA -0.07 0.02 0.58 -0.75 4.49 4.26 3kzhA1 SER 111 HB2 -0.09 0.11 -0.22 -0.04 3.95 3.71 3kzhA1 SER 111 HB3 -0.12 -0.06 0.01 -0.04 3.93 3.72 3kzhA1 ALA 112 H -0.07 0.24 0.23 -0.55 8.40 8.25 3kzhA1 ALA 112 HA -0.21 0.19 0.68 -0.75 4.34 4.25 3kzhA1 ALA 112 HB3 -0.20 0.02 0.00 -0.04 1.41 1.19 3kzhA1 ILE 113 H -0.28 0.81 0.39 -0.55 8.25 8.62 3kzhA1 ILE 113 HA -0.05 0.13 0.89 -0.75 4.18 4.39 3kzhA1 ILE 113 HB -0.11 -0.02 0.17 -0.04 1.89 1.89 3kzhA1 ILE 113 HG12 -0.07 -0.04 -0.25 -0.04 1.49 1.08 3kzhA1 ILE 113 HG13 -0.05 -0.01 -0.03 -0.04 1.21 1.08 3kzhA1 ILE 113 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 3kzhA1 ILE 113 HD13 -0.03 0.03 0.07 -0.04 0.88 0.91 3kzhA1 ALA 114 H 0.02 0.22 0.14 -0.55 8.40 8.23 3kzhA1 ALA 114 HA 0.15 0.16 1.05 -0.75 4.34 4.94 3kzhA1 ALA 114 HB3 0.14 0.01 0.10 -0.04 1.41 1.61 3kzhA1 ASP 115 H 0.05 0.75 0.33 -0.55 8.40 8.98 3kzhA1 ASP 115 HA 0.01 0.20 0.70 -0.75 4.63 4.80 3kzhA1 ASP 115 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 3kzhA1 ASP 115 HB3 0.03 -0.08 0.25 -0.04 2.70 2.86 3kzhA1 LYS 117 HA -0.01 -0.01 0.33 -0.75 4.32 3.88 3kzhA1 LYS 117 HB2 -0.00 0.00 0.02 -0.04 1.87 1.84 3kzhA1 LYS 117 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 3kzhA1 LYS 117 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.29 3kzhA1 LYS 117 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.42 3kzhA1 LYS 117 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3kzhA1 LYS 117 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 3kzhA1 LYS 117 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 3kzhA1 LYS 117 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 3kzhA1 SER 118 H -0.01 0.28 0.29 -0.55 8.46 8.47 3kzhA1 SER 118 HA -0.03 0.04 0.34 -0.75 4.49 4.09 3kzhA1 SER 118 HB2 -0.02 0.06 0.20 -0.04 3.95 4.15 3kzhA1 SER 118 HB3 -0.05 0.02 0.06 -0.04 3.93 3.93 3kzhA1 ILE 119 H -0.02 0.13 -0.31 -0.55 8.25 7.50 3kzhA1 ILE 119 HA -0.04 0.08 0.38 -0.75 4.18 3.85 3kzhA1 ILE 119 HB -0.01 0.03 0.02 -0.04 1.89 1.88 3kzhA1 ILE 119 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.44 3kzhA1 ILE 119 HG13 -0.01 0.02 0.01 -0.04 1.21 1.18 3kzhA1 ILE 119 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3kzhA1 ILE 119 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 3kzhA1 GLY 120 H -0.01 0.31 -0.13 -0.55 8.43 8.05 3kzhA1 GLY 120 HA2 0.00 0.09 0.49 -0.51 4.01 4.08 3kzhA1 GLY 120 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.80 3kzhA1 ALA 121 H -0.03 0.36 -0.54 -0.55 8.40 7.65 3kzhA1 ALA 121 HA -0.01 0.10 0.45 -0.75 4.34 4.12 3kzhA1 ALA 121 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 3kzhA1 ASN 123 HA 0.01 -0.02 0.22 -0.75 4.76 4.21 3kzhA1 ASN 123 HB2 0.01 -0.16 0.07 -0.04 2.88 2.75 3kzhA1 ASN 123 HB3 0.02 0.10 -0.18 -0.04 2.79 2.69 3kzhA1 ASN 123 HD21 0.04 0.02 0.10 -0.04 7.03 7.15 3kzhA1 ASN 123 HD22 0.02 0.11 0.05 -0.04 7.74 7.88 3kzhA1 THR 124 H -0.10 0.14 0.12 -0.55 8.28 7.89 3kzhA1 THR 124 HA -0.23 0.12 0.38 -0.75 4.39 3.91 3kzhA1 THR 124 HB -0.50 0.05 0.05 -0.04 4.32 3.88 3kzhA1 THR 124 HG23 -0.79 0.02 0.04 -0.04 1.22 0.45 3kzhA1 ASP 125 H 0.02 0.09 -0.17 -0.55 8.40 7.80 3kzhA1 ASP 125 HA 0.05 0.07 0.39 -0.75 4.63 4.39 3kzhA1 ASP 125 HB2 0.06 -0.01 0.07 -0.04 2.71 2.80 3kzhA1 ASP 125 HB3 0.07 0.08 -0.05 -0.04 2.70 2.76 3kzhA1 PHE 126 H 0.23 0.22 -0.25 -0.55 8.34 7.98 3kzhA1 PHE 126 HA 0.08 0.07 0.45 -0.75 4.62 4.46 3kzhA1 PHE 126 HB2 0.06 -0.05 0.05 -0.04 3.15 3.16 3kzhA1 PHE 126 HB3 0.11 0.18 0.05 -0.04 3.06 3.36 3kzhA1 PHE 126 HD2 0.13 -0.05 -0.12 -0.04 7.28 7.19 3kzhA1 PHE 126 HE2 0.07 0.05 -0.04 -0.04 7.38 7.42 3kzhA1 PHE 126 HZ 0.02 0.25 -0.09 -0.04 7.32 7.47 3kzhA1 ILE 127 H 0.22 0.29 -0.13 -0.55 8.25 8.08 3kzhA1 ILE 127 HA 0.31 0.09 0.30 -0.75 4.18 4.12 3kzhA1 ILE 127 HB 0.18 0.03 0.14 -0.04 1.89 2.21 3kzhA1 ILE 127 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.38 3kzhA1 ILE 127 HG13 0.29 0.05 -0.01 -0.04 1.21 1.49 3kzhA1 ILE 127 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.79 3kzhA1 ILE 127 HD13 0.13 -0.03 -0.10 -0.04 0.88 0.84 3kzhA1 ASP 128 H 0.13 0.54 -0.16 -0.55 8.40 8.36 3kzhA1 ASP 128 HA 0.18 0.01 0.32 -0.75 4.63 4.38 3kzhA1 ASP 128 HB2 0.07 0.10 0.14 -0.04 2.71 2.98 3kzhA1 ASP 128 HB3 0.08 -0.05 0.03 -0.04 2.70 2.71 3kzhA1 SER 129 H -0.03 0.36 -0.34 -0.55 8.46 7.90 3kzhA1 SER 129 HA -0.02 -0.01 0.45 -0.75 4.49 4.16 3kzhA1 SER 129 HB2 -0.10 -0.08 0.11 -0.04 3.95 3.84 3kzhA1 SER 129 HB3 -0.07 0.02 0.14 -0.04 3.93 3.98 3kzhA1 LYS 130 H -0.05 0.43 -0.32 -0.55 8.42 7.92 3kzhA1 LYS 130 HA -0.06 0.11 0.81 -0.75 4.32 4.42 3kzhA1 LYS 130 HB2 0.02 0.09 0.10 -0.04 1.87 2.04 3kzhA1 LYS 130 HB3 -0.10 -0.09 0.19 -0.04 1.79 1.75 3kzhA1 LYS 130 HG2 -0.69 0.02 -0.06 -0.04 1.46 0.68 3kzhA1 LYS 130 HG3 -0.34 0.15 0.03 -0.04 1.46 1.26 3kzhA1 LYS 130 HD2 -0.12 -0.07 0.04 -0.04 1.69 1.50 3kzhA1 LYS 130 HD3 -0.18 0.01 -0.16 -0.04 1.68 1.32 3kzhA1 LYS 130 HE2 -0.02 0.21 0.04 -0.04 2.99 3.18 3kzhA1 LYS 130 HE3 -0.07 -0.07 -0.03 -0.04 2.99 2.78 3kzhA1 ARG 131 H 0.11 0.35 -0.34 -0.55 8.46 8.02 3kzhA1 ARG 131 HA 0.22 0.06 0.32 -0.75 4.34 4.19 3kzhA1 ARG 131 HB2 0.38 -0.03 0.06 -0.04 1.90 2.28 3kzhA1 ARG 131 HB3 0.28 0.03 0.13 -0.04 1.80 2.19 3kzhA1 ARG 131 HG2 0.09 0.28 0.10 -0.04 1.67 2.10 3kzhA1 ARG 131 HG3 0.11 -0.08 -0.04 -0.04 1.67 1.61 3kzhA1 ARG 131 HD2 0.10 -0.02 0.06 -0.04 3.22 3.32 3kzhA1 ARG 131 HD3 0.06 -0.04 0.03 -0.04 3.22 3.23 3kzhA1 GLU 132 H 0.06 0.16 -0.32 -0.55 8.60 7.95 3kzhA1 GLU 132 HA 0.06 0.06 0.34 -0.75 4.29 3.99 3kzhA1 GLU 132 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 3kzhA1 GLU 132 HB3 0.01 0.06 -0.06 -0.04 1.99 1.96 3kzhA1 GLU 132 HG2 0.03 0.05 0.00 -0.04 2.34 2.37 3kzhA1 GLU 132 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 3kzhA1 ILE 133 H -0.02 0.40 -0.27 -0.55 8.25 7.81 3kzhA1 ILE 133 HA 0.05 0.09 0.42 -0.75 4.18 3.98 3kzhA1 ILE 133 HB -0.30 0.13 0.10 -0.04 1.89 1.77 3kzhA1 ILE 133 HG12 -0.08 -0.07 0.05 -0.04 1.49 1.35 3kzhA1 ILE 133 HG13 -0.12 0.02 0.04 -0.04 1.21 1.11 3kzhA1 ILE 133 HG23 -0.16 -0.00 -0.08 -0.04 0.93 0.66 3kzhA1 ILE 133 HD13 -0.11 -0.00 -0.09 -0.04 0.88 0.64 3kzhA1 PHE 134 H -0.05 0.23 -0.18 -0.55 8.34 7.79 3kzhA1 PHE 134 HA -0.25 0.05 0.34 -0.75 4.62 4.00 3kzhA1 PHE 134 HB2 -1.09 0.10 0.15 -0.04 3.15 2.27 3kzhA1 PHE 134 HB3 -1.03 0.00 -0.05 -0.04 3.06 1.94 3kzhA1 PHE 134 HD2 -0.35 0.06 -0.12 -0.04 7.28 6.83 3kzhA1 PHE 134 HE2 -0.27 -0.02 -0.09 -0.04 7.38 6.97 3kzhA1 PHE 134 HZ -0.64 -0.04 -0.07 -0.04 7.32 6.53 3kzhA1 GLU 135 H 0.00 0.53 0.02 -0.55 8.60 8.61 3kzhA1 GLU 135 HA 0.04 0.05 0.23 -0.75 4.29 3.86 3kzhA1 GLU 135 HB2 0.07 -0.04 0.07 -0.04 2.09 2.15 3kzhA1 GLU 135 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 3kzhA1 GLU 135 HG2 0.31 -0.01 0.05 -0.04 2.34 2.65 3kzhA1 GLU 135 HG3 0.30 0.14 0.09 -0.04 2.34 2.84 3kzhA1 ASN 136 H 0.01 0.29 -0.40 -0.55 8.53 7.87 3kzhA1 ASN 136 HA -0.08 0.16 0.75 -0.75 4.76 4.84 3kzhA1 ASN 136 HB2 0.12 0.11 0.07 -0.04 2.88 3.14 3kzhA1 ASN 136 HB3 0.02 -0.06 0.15 -0.04 2.79 2.85 3kzhA1 ASN 136 HD21 0.00 -0.10 -0.04 -0.04 7.03 6.85 3kzhA1 ASN 136 HD22 -0.02 0.05 0.02 -0.04 7.74 7.75 3kzhA1 ALA 137 H -0.17 0.33 -0.42 -0.55 8.40 7.59 3kzhA1 ALA 137 HA -0.96 0.04 0.67 -0.75 4.34 3.34 3kzhA1 ALA 137 HB3 -0.19 0.06 0.10 -0.04 1.41 1.34 3kzhA1 GLU 138 H -0.39 0.41 0.37 -0.55 8.60 8.43 3kzhA1 GLU 138 HA -0.32 0.10 0.53 -0.75 4.29 3.83 3kzhA1 GLU 138 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 3kzhA1 GLU 138 HB3 -0.19 -0.04 0.08 -0.04 1.99 1.79 3kzhA1 GLU 138 HG2 -0.24 0.09 0.24 -0.04 2.34 2.39 3kzhA1 GLU 138 HG3 -0.07 -0.03 0.04 -0.04 2.34 2.23 3kzhA1 TYR 139 H -0.06 0.18 0.19 -0.55 8.29 8.06 3kzhA1 TYR 139 HA -0.16 0.24 0.82 -0.75 4.56 4.70 3kzhA1 TYR 139 HB2 -0.00 -0.06 0.05 -0.04 3.06 3.00 3kzhA1 TYR 139 HB3 0.02 -0.01 0.05 -0.04 2.98 3.01 3kzhA1 TYR 139 HD2 -0.14 -0.01 -0.10 -0.04 7.15 6.86 3kzhA1 TYR 139 HE2 -0.72 -0.01 -0.04 -0.04 6.85 6.05 3kzhA1 THR 140 H -0.02 0.60 0.09 -0.55 8.28 8.40 3kzhA1 THR 140 HA 0.06 0.40 0.89 -0.75 4.39 4.98 3kzhA1 THR 140 HB -0.67 -0.07 -0.11 -0.04 4.32 3.43 3kzhA1 THR 140 HG23 0.21 -0.02 -0.23 -0.04 1.22 1.14 3kzhA1 VAL 141 H 0.18 0.72 0.35 -0.55 8.24 8.95 3kzhA1 VAL 141 HA 0.27 0.16 0.87 -0.75 4.13 4.68 3kzhA1 VAL 141 HB 0.16 -0.05 0.18 -0.04 2.12 2.37 3kzhA1 VAL 141 HG13 0.12 -0.03 -0.15 -0.04 0.97 0.88 3kzhA1 VAL 141 HG23 0.11 0.02 -0.10 -0.04 0.95 0.94 3kzhA1 LEU 142 H 0.31 0.78 0.48 -0.55 8.37 9.39 3kzhA1 LEU 142 HA 0.34 0.22 0.88 -0.75 4.35 5.04 3kzhA1 LEU 142 HB2 0.49 -0.00 -0.00 -0.04 1.64 2.09 3kzhA1 LEU 142 HB3 0.35 0.03 0.10 -0.04 1.64 2.08 3kzhA1 LEU 142 HG 0.63 0.05 -0.34 -0.04 1.64 1.93 3kzhA1 LEU 142 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.87 3kzhA1 LEU 142 HD23 0.47 0.03 -0.01 -0.04 0.89 1.35 3kzhA1 ASP 143 H 0.21 0.15 0.23 -0.55 8.40 8.45 3kzhA1 ASP 143 HA 0.08 0.29 0.92 -0.75 4.63 5.17 3kzhA1 ASP 143 HB2 0.07 -0.04 0.20 -0.04 2.71 2.90 3kzhA1 ASP 143 HB3 0.09 0.03 0.05 -0.04 2.70 2.82 3kzhA1 SER 144 H 0.07 0.17 0.06 -0.55 8.46 8.21 3kzhA1 SER 144 HA 0.12 0.26 0.57 -0.75 4.49 4.68 3kzhA1 SER 144 HB2 0.11 0.14 0.09 -0.04 3.95 4.26 3kzhA1 SER 144 HB3 0.06 0.00 -0.07 -0.04 3.93 3.88 3kzhA1 ASP 145 H 0.10 0.09 -0.41 -0.55 8.40 7.63 3kzhA1 ASP 145 HA 0.05 0.07 0.41 -0.75 4.63 4.41 3kzhA1 ASP 145 HB2 0.08 -0.02 0.08 -0.04 2.71 2.81 3kzhA1 ASP 145 HB3 0.05 0.09 -0.08 -0.04 2.70 2.72 3kzhA1 ASN 146 H 0.12 0.17 -0.09 -0.55 8.53 8.18 3kzhA1 ASN 146 HA 0.05 0.23 0.90 -0.75 4.76 5.19 3kzhA1 ASN 146 HB2 0.09 0.01 -0.05 -0.04 2.88 2.88 3kzhA1 ASN 146 HB3 0.15 0.01 0.17 -0.04 2.79 3.08 3kzhA1 ASN 146 HD21 0.04 0.05 0.03 -0.04 7.03 7.11 3kzhA1 ASN 146 HD22 0.06 0.06 -0.01 -0.04 7.74 7.81 3kzhA1 PRO 147 HA 0.13 0.13 0.39 -0.51 4.44 4.58 3kzhA1 PRO 147 HB2 0.15 -0.04 0.05 -0.04 2.28 2.41 3kzhA1 PRO 147 HB3 0.23 0.17 0.07 -0.04 2.02 2.45 3kzhA1 PRO 147 HG2 0.13 0.01 0.03 -0.04 2.03 2.17 3kzhA1 PRO 147 HG3 0.17 0.09 -0.11 -0.04 2.03 2.14 3kzhA1 PRO 147 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 3kzhA1 PRO 147 HD3 0.05 0.32 -0.21 -0.04 3.65 3.77 3kzhA1 GLU 148 H 0.08 0.05 -0.12 -0.55 8.60 8.07 3kzhA1 GLU 148 HA 0.09 0.11 0.43 -0.75 4.29 4.17 3kzhA1 GLU 148 HB2 0.05 -0.01 0.09 -0.04 2.09 2.19 3kzhA1 GLU 148 HB3 0.05 -0.03 0.04 -0.04 1.99 2.01 3kzhA1 GLU 148 HG2 0.05 0.02 -0.08 -0.04 2.34 2.29 3kzhA1 GLU 148 HG3 0.05 0.00 0.02 -0.04 2.34 2.38 3kzhA1 ILE 149 H 0.09 0.05 -0.26 -0.55 8.25 7.59 3kzhA1 ILE 149 HA 0.11 0.06 0.39 -0.75 4.18 3.98 3kzhA1 ILE 149 HB 0.16 0.02 0.08 -0.04 1.89 2.12 3kzhA1 ILE 149 HG12 0.07 0.01 -0.04 -0.04 1.49 1.49 3kzhA1 ILE 149 HG13 0.06 -0.09 -0.11 -0.04 1.21 1.02 3kzhA1 ILE 149 HG23 0.26 0.02 0.03 -0.04 0.93 1.20 3kzhA1 ILE 149 HD13 0.11 0.02 -0.00 -0.04 0.88 0.96 3kzhA1 GLU 151 HA -0.08 -0.06 0.33 -0.75 4.29 3.73 3kzhA1 GLU 151 HB2 0.04 0.05 0.15 -0.04 2.09 2.28 3kzhA1 GLU 151 HB3 0.06 0.11 0.11 -0.04 1.99 2.23 3kzhA1 GLU 151 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.14 3kzhA1 GLU 151 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.30 3kzhA1 TYR 152 H 0.13 0.42 -0.92 -0.55 8.29 7.37 3kzhA1 TYR 152 HA -0.08 -0.01 0.39 -0.75 4.56 4.10 3kzhA1 TYR 152 HB2 -0.02 0.03 0.10 -0.04 3.06 3.13 3kzhA1 TYR 152 HB3 -0.03 0.12 0.14 -0.04 2.98 3.17 3kzhA1 TYR 152 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.03 3kzhA1 TYR 152 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 3kzhA1 LEU 153 H 0.00 0.62 0.30 -0.55 8.37 8.75 3kzhA1 LEU 153 HA 0.04 0.05 0.36 -0.75 4.35 4.04 3kzhA1 LEU 153 HB2 -0.16 0.00 -0.04 -0.04 1.64 1.40 3kzhA1 LEU 153 HB3 0.04 0.02 -0.08 -0.04 1.64 1.58 3kzhA1 LEU 153 HG -0.02 0.17 0.07 -0.04 1.64 1.81 3kzhA1 LEU 153 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.61 3kzhA1 LEU 153 HD23 -0.56 -0.01 -0.06 -0.04 0.89 0.22 3kzhA1 LEU 154 H -0.30 0.15 -0.28 -0.55 8.37 7.39 3kzhA1 LEU 154 HA -0.54 0.08 0.34 -0.75 4.35 3.48 3kzhA1 LEU 154 HB2 -0.27 0.06 0.14 -0.04 1.64 1.53 3kzhA1 LEU 154 HB3 -0.33 0.03 0.02 -0.04 1.64 1.32 3kzhA1 LEU 154 HG -0.58 -0.05 -0.07 -0.04 1.64 0.90 3kzhA1 LEU 154 HD13 -0.30 0.01 0.00 -0.04 0.93 0.60 3kzhA1 LEU 154 HD23 -1.41 0.00 -0.15 -0.04 0.89 -0.71 3kzhA1 LYS 155 H -0.22 0.65 -0.02 -0.55 8.42 8.28 3kzhA1 LYS 155 HA -0.16 -0.00 0.33 -0.75 4.32 3.74 3kzhA1 LYS 155 HB2 -0.14 0.02 0.14 -0.04 1.87 1.85 3kzhA1 LYS 155 HB3 -0.27 0.07 0.19 -0.04 1.79 1.75 3kzhA1 LYS 155 HG2 -0.21 0.00 -0.13 -0.04 1.46 1.08 3kzhA1 LYS 155 HG3 -0.12 -0.04 0.04 -0.04 1.46 1.30 3kzhA1 LYS 155 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 3kzhA1 LYS 155 HD3 -0.13 0.00 -0.01 -0.04 1.68 1.50 3kzhA1 LYS 155 HE2 -0.10 -0.00 -0.02 -0.04 2.99 2.83 3kzhA1 LYS 155 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 3kzhA1 ASN 156 H -0.47 0.43 -0.24 -0.55 8.53 7.71 3kzhA1 ASN 156 HA -0.49 0.06 0.53 -0.75 4.76 4.10 3kzhA1 ASN 156 HB2 -1.08 0.19 0.11 -0.04 2.88 2.06 3kzhA1 ASN 156 HB3 -1.54 -0.05 0.00 -0.04 2.79 1.16 3kzhA1 ASN 156 HD21 -0.39 -0.08 -0.00 -0.04 7.03 6.52 3kzhA1 ASN 156 HD22 -0.51 0.01 0.04 -0.04 7.74 7.24 3kzhA1 PHE 157 H -0.14 0.43 -0.09 -0.55 8.34 7.98 3kzhA1 PHE 157 HA -0.02 0.15 1.00 -0.75 4.62 5.00 3kzhA1 PHE 157 HB2 0.26 0.09 -0.01 -0.04 3.15 3.45 3kzhA1 PHE 157 HB3 0.02 -0.02 0.05 -0.04 3.06 3.07 3kzhA1 PHE 157 HD2 -0.13 0.06 0.01 -0.04 7.28 7.18 3kzhA1 PHE 157 HE2 -0.27 -0.06 -0.04 -0.04 7.38 6.97 3kzhA1 PHE 157 HZ -0.15 -0.04 -0.10 -0.04 7.32 6.99 3kzhA1 LYS 158 H 0.05 0.53 0.15 -0.55 8.42 8.59 3kzhA1 LYS 158 HA 0.34 0.11 0.44 -0.75 4.32 4.47 3kzhA1 LYS 158 HB2 0.03 0.10 0.18 -0.04 1.87 2.14 3kzhA1 LYS 158 HB3 -0.05 -0.01 0.24 -0.04 1.79 1.92 3kzhA1 LYS 158 HG2 -0.06 0.14 0.09 -0.04 1.46 1.59 3kzhA1 LYS 158 HG3 -0.01 -0.06 -0.07 -0.04 1.46 1.27 3kzhA1 LYS 158 HD2 -0.02 0.06 -0.02 -0.04 1.69 1.67 3kzhA1 LYS 158 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.50 3kzhA1 LYS 158 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 3kzhA1 LYS 158 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 3kzhA1 ASP 159 H 0.02 0.04 -0.26 -0.55 8.40 7.66 3kzhA1 ASP 159 HA 0.01 0.21 0.78 -0.75 4.63 4.87 3kzhA1 ASP 159 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 3kzhA1 ASP 159 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.74 3kzhA1 LYS 160 H 0.06 0.26 -0.18 -0.55 8.42 8.00 3kzhA1 LYS 160 HA -0.01 0.08 0.80 -0.75 4.32 4.44 3kzhA1 LYS 160 HB2 0.17 0.04 0.15 -0.04 1.87 2.19 3kzhA1 LYS 160 HB3 0.08 0.05 0.11 -0.04 1.79 1.98 3kzhA1 LYS 160 HG2 0.07 -0.05 0.05 -0.04 1.46 1.48 3kzhA1 LYS 160 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.32 3kzhA1 LYS 160 HD2 0.11 0.12 0.15 -0.04 1.69 2.03 3kzhA1 LYS 160 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 3kzhA1 LYS 160 HE2 -0.02 -0.04 -0.09 -0.04 2.99 2.79 3kzhA1 LYS 160 HE3 0.02 -0.19 -0.13 -0.04 2.99 2.64 3kzhA1 THR 161 H -0.02 0.44 0.13 -0.55 8.28 8.28 3kzhA1 THR 161 HA -0.23 0.28 0.66 -0.75 4.39 4.34 3kzhA1 THR 161 HB -0.21 0.31 -0.08 -0.04 4.32 4.30 3kzhA1 THR 161 HG23 -0.51 -0.07 -0.20 -0.04 1.22 0.40 3kzhA1 ASN 162 H -0.41 0.47 0.06 -0.55 8.53 8.10 3kzhA1 ASN 162 HA -0.05 0.16 0.89 -0.75 4.76 5.00 3kzhA1 ASN 162 HB2 -0.95 0.20 0.36 -0.04 2.88 2.45 3kzhA1 ASN 162 HB3 -0.52 -0.10 0.08 -0.04 2.79 2.21 3kzhA1 ASN 162 HD21 -0.26 -0.05 0.01 -0.04 7.03 6.69 3kzhA1 ASN 162 HD22 -0.94 0.05 0.08 -0.04 7.74 6.89 3kzhA1 PHE 163 H 0.28 0.27 0.25 -0.55 8.34 8.59 3kzhA1 PHE 163 HA 0.19 0.26 0.66 -0.75 4.62 4.98 3kzhA1 PHE 163 HB2 -0.12 0.03 0.17 -0.04 3.15 3.18 3kzhA1 PHE 163 HB3 0.11 -0.04 -0.04 -0.04 3.06 3.05 3kzhA1 PHE 163 HD2 0.04 0.10 -0.05 -0.04 7.28 7.34 3kzhA1 PHE 163 HE2 0.05 -0.05 -0.34 -0.04 7.38 7.00 3kzhA1 PHE 163 HZ 0.05 0.01 -0.22 -0.04 7.32 7.12 3kzhA1 ILE 164 H 0.48 0.72 0.40 -0.55 8.25 9.30 3kzhA1 ILE 164 HA 0.39 0.24 1.04 -0.75 4.18 5.10 3kzhA1 ILE 164 HB 0.23 -0.08 0.03 -0.04 1.89 2.03 3kzhA1 ILE 164 HG12 0.42 0.02 -0.16 -0.04 1.49 1.73 3kzhA1 ILE 164 HG13 0.35 0.07 -0.27 -0.04 1.21 1.31 3kzhA1 ILE 164 HG23 0.16 -0.01 -0.20 -0.04 0.93 0.84 3kzhA1 ILE 164 HD13 0.17 0.00 -0.16 -0.04 0.88 0.85 3kzhA1 LEU 165 H 0.01 0.63 0.29 -0.55 8.37 8.75 3kzhA1 LEU 165 HA -0.07 0.32 1.05 -0.75 4.35 4.90 3kzhA1 LEU 165 HB2 -1.79 0.07 -0.05 -0.04 1.64 -0.17 3kzhA1 LEU 165 HB3 -0.54 -0.02 0.20 -0.04 1.64 1.23 3kzhA1 LEU 165 HG -0.24 -0.14 -0.42 -0.04 1.64 0.80 3kzhA1 LEU 165 HD13 -0.18 -0.00 -0.30 -0.04 0.93 0.40 3kzhA1 LEU 165 HD23 -0.47 0.01 -0.10 -0.04 0.89 0.28 3kzhA1 ASP 166 H 0.01 0.51 0.26 -0.55 8.40 8.63 3kzhA1 ASP 166 HA 0.02 0.24 0.76 -0.75 4.63 4.90 3kzhA1 ASP 166 HB2 0.06 0.13 -0.00 -0.04 2.71 2.86 3kzhA1 ASP 166 HB3 0.05 -0.08 0.23 -0.04 2.70 2.86 3kzhA1 PRO 167 HA -0.00 0.11 0.37 -0.51 4.44 4.41 3kzhA1 PRO 167 HB2 -0.00 -0.10 -0.07 -0.04 2.28 2.06 3kzhA1 PRO 167 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 3kzhA1 PRO 167 HG2 -0.06 -0.00 -0.11 -0.04 2.03 1.81 3kzhA1 PRO 167 HG3 -0.11 0.11 -0.12 -0.04 2.03 1.87 3kzhA1 PRO 167 HD2 -0.01 0.19 0.08 -0.04 3.68 3.90 3kzhA1 PRO 167 HD3 -0.04 0.30 -0.15 -0.04 3.65 3.72 3kzhA1 VAL 168 H 0.03 0.15 -0.46 -0.55 8.24 7.41 3kzhA1 VAL 168 HA 0.03 0.01 0.35 -0.75 4.13 3.76 3kzhA1 VAL 168 HB 0.05 0.12 0.02 -0.04 2.12 2.27 3kzhA1 VAL 168 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 3kzhA1 VAL 168 HG23 0.04 0.04 -0.01 -0.04 0.95 0.98 3kzhA1 SER 169 H 0.05 0.85 0.25 -0.55 8.46 9.06 3kzhA1 SER 169 HA 0.05 0.12 0.56 -0.75 4.49 4.47 3kzhA1 SER 169 HB2 0.06 -0.04 0.18 -0.04 3.95 4.11 3kzhA1 SER 169 HB3 0.05 0.15 -0.13 -0.04 3.93 3.96 3kzhA1 ALA 170 H 0.09 0.19 0.14 -0.55 8.40 8.27 3kzhA1 ALA 170 HA 0.03 0.13 0.45 -0.75 4.34 4.19 3kzhA1 ALA 170 HB3 0.12 0.02 0.02 -0.04 1.41 1.54 3kzhA1 GLU 171 H 0.10 0.04 -0.07 -0.55 8.60 8.11 3kzhA1 GLU 171 HA 0.11 0.15 0.44 -0.75 4.29 4.24 3kzhA1 GLU 171 HB2 0.11 -0.02 0.11 -0.04 2.09 2.24 3kzhA1 GLU 171 HB3 0.13 -0.02 0.07 -0.04 1.99 2.13 3kzhA1 GLU 171 HG2 0.21 0.03 0.05 -0.04 2.34 2.59 3kzhA1 GLU 171 HG3 0.14 0.02 0.01 -0.04 2.34 2.46 3kzhA1 LYS 172 H 0.14 -0.02 -0.18 -0.55 8.42 7.81 3kzhA1 LYS 172 HA 0.35 0.12 0.41 -0.75 4.32 4.45 3kzhA1 LYS 172 HB2 0.10 -0.10 0.18 -0.04 1.87 2.01 3kzhA1 LYS 172 HB3 0.12 0.12 0.07 -0.04 1.79 2.05 3kzhA1 LYS 172 HG2 0.07 0.18 0.02 -0.04 1.46 1.69 3kzhA1 LYS 172 HG3 0.10 -0.06 0.00 -0.04 1.46 1.46 3kzhA1 LYS 172 HD2 0.06 -0.09 -0.01 -0.04 1.69 1.60 3kzhA1 LYS 172 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.65 3kzhA1 LYS 172 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 3kzhA1 LYS 172 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 3kzhA1 ALA 173 H 0.10 0.12 -0.52 -0.55 8.40 7.55 3kzhA1 ALA 173 HA 0.06 0.08 0.45 -0.75 4.34 4.18 3kzhA1 ALA 173 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 3kzhA1 SER 174 H 0.00 0.33 -0.18 -0.55 8.46 8.06 3kzhA1 SER 174 HA -0.10 0.12 0.46 -0.75 4.49 4.21 3kzhA1 SER 174 HB2 -0.36 -0.01 0.10 -0.04 3.95 3.64 3kzhA1 SER 174 HB3 -0.16 -0.00 0.13 -0.04 3.93 3.85 3kzhA1 TRP 175 H 0.14 0.24 -0.37 -0.55 7.97 7.43 3kzhA1 TRP 175 HA 0.10 0.11 0.55 -0.75 4.62 4.62 3kzhA1 TRP 175 HB2 0.06 0.20 0.08 -0.04 3.23 3.53 3kzhA1 TRP 175 HB3 0.09 -0.03 0.12 -0.04 3.23 3.36 3kzhA1 TRP 175 HD1 0.04 0.09 0.08 -0.04 7.22 7.39 3kzhA1 TRP 175 HE1 0.03 -0.06 -0.02 -0.04 10.20 10.10 3kzhA1 TRP 175 HE3 0.04 0.02 0.06 -0.04 7.59 7.67 3kzhA1 TRP 175 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.38 3kzhA1 TRP 175 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.11 3kzhA1 TRP 175 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.14 3kzhA1 VAL 176 H 0.15 0.28 -0.38 -0.55 8.24 7.74 3kzhA1 VAL 176 HA 0.09 0.20 0.85 -0.75 4.13 4.52 3kzhA1 VAL 176 HB 0.09 -0.01 0.10 -0.04 2.12 2.25 3kzhA1 VAL 176 HG13 0.17 0.01 -0.16 -0.04 0.97 0.95 3kzhA1 VAL 176 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 3kzhA1 LYS 177 H 0.12 0.23 -0.22 -0.55 8.42 8.00 3kzhA1 LYS 177 HA 0.07 0.07 0.43 -0.75 4.32 4.13 3kzhA1 LYS 177 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 3kzhA1 LYS 177 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 3kzhA1 LYS 177 HG2 0.11 -0.00 -0.02 -0.04 1.46 1.50 3kzhA1 LYS 177 HG3 0.08 0.01 0.12 -0.04 1.46 1.63 3kzhA1 LYS 177 HD2 -0.01 0.09 0.02 -0.04 1.69 1.75 3kzhA1 LYS 177 HD3 0.01 -0.08 -0.00 -0.04 1.68 1.57 3kzhA1 LYS 177 HE2 0.09 -0.06 -0.06 -0.04 2.99 2.93 3kzhA1 LYS 177 HE3 0.08 0.20 -0.14 -0.04 2.99 3.09 3kzhA1 HIS 178 H 0.40 0.11 -0.23 -0.55 8.41 8.15 3kzhA1 HIS 178 HA 0.05 0.16 0.50 -0.75 4.63 4.59 3kzhA1 HIS 178 HB2 0.04 0.02 0.08 -0.04 3.26 3.36 3kzhA1 HIS 178 HB3 0.03 -0.01 0.05 -0.04 3.20 3.22 3kzhA1 HIS 178 HD2 0.05 -0.00 -0.09 -0.04 6.97 6.88 3kzhA1 HIS 178 HE1 0.15 0.33 0.07 -0.04 7.75 8.26 3kzhA1 LEU 179 H -0.23 0.21 -0.51 -0.55 8.37 7.29 3kzhA1 LEU 179 HA -0.12 0.20 0.82 -0.75 4.35 4.49 3kzhA1 LEU 179 HB2 -0.10 0.08 0.07 -0.04 1.64 1.65 3kzhA1 LEU 179 HB3 -0.07 -0.00 0.07 -0.04 1.64 1.60 3kzhA1 LEU 179 HG -1.03 -0.12 -0.10 -0.04 1.64 0.36 3kzhA1 LEU 179 HD13 -0.04 0.01 0.08 -0.04 0.93 0.95 3kzhA1 LEU 179 HD23 -0.12 0.01 0.00 -0.04 0.89 0.75 3kzhA1 ILE 180 H 0.05 0.26 -0.12 -0.55 8.25 7.89 3kzhA1 ILE 180 HA 0.42 0.03 0.24 -0.75 4.18 4.11 3kzhA1 ILE 180 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 3kzhA1 ILE 180 HG12 0.08 0.28 0.13 -0.04 1.49 1.94 3kzhA1 ILE 180 HG13 0.08 0.03 -0.11 -0.04 1.21 1.17 3kzhA1 ILE 180 HG23 -0.05 0.04 0.01 -0.04 0.93 0.89 3kzhA1 ILE 180 HD13 0.08 -0.01 0.00 -0.04 0.88 0.91 3kzhA1 LYS 181 H 0.06 0.12 -0.41 -0.55 8.42 7.63 3kzhA1 LYS 181 HA 0.05 0.03 0.15 -0.75 4.32 3.80 3kzhA1 LYS 181 HB2 0.01 0.33 0.12 -0.04 1.87 2.29 3kzhA1 LYS 181 HB3 0.02 -0.08 0.07 -0.04 1.79 1.76 3kzhA1 LYS 181 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.34 3kzhA1 LYS 181 HG3 -0.00 0.03 -0.16 -0.04 1.46 1.29 3kzhA1 LYS 181 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 3kzhA1 LYS 181 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 3kzhA1 LYS 181 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 3kzhA1 LYS 181 HE3 0.02 0.10 0.05 -0.04 2.99 3.12 3kzhA1 ASP 182 H 0.01 0.27 -0.39 -0.55 8.40 7.74 3kzhA1 ASP 182 HA -0.02 0.20 0.58 -0.75 4.63 4.64 3kzhA1 ASP 182 HB2 -0.25 0.05 0.05 -0.04 2.71 2.51 3kzhA1 ASP 182 HB3 -0.19 -0.03 0.11 -0.04 2.70 2.55 3kzhA1 PHE 183 H 0.23 0.41 -0.25 -0.55 8.34 8.18 3kzhA1 PHE 183 HA 0.19 0.02 0.62 -0.75 4.62 4.70 3kzhA1 PHE 183 HB2 0.04 0.18 0.04 -0.04 3.15 3.37 3kzhA1 PHE 183 HB3 0.14 0.04 -0.08 -0.04 3.06 3.11 3kzhA1 PHE 183 HD2 0.11 0.05 -0.27 -0.04 7.28 7.14 3kzhA1 PHE 183 HE2 0.06 -0.00 -0.25 -0.04 7.38 7.15 3kzhA1 PHE 183 HZ -0.01 -0.03 -0.19 -0.04 7.32 7.06 3kzhA1 HIS 184 H 0.46 0.34 0.34 -0.55 8.41 9.01 3kzhA1 HIS 184 HA 0.13 0.09 0.73 -0.75 4.63 4.83 3kzhA1 HIS 184 HB2 0.11 0.06 0.17 -0.04 3.26 3.57 3kzhA1 HIS 184 HB3 0.24 0.12 0.09 -0.04 3.20 3.60 3kzhA1 HIS 184 HD2 0.00 0.05 0.05 -0.04 6.97 7.03 3kzhA1 HIS 184 HE1 -0.32 -0.04 -0.08 -0.04 7.75 7.26 3kzhA1 THR 185 H 0.46 0.45 0.25 -0.55 8.28 8.89 3kzhA1 THR 185 HA 0.24 0.35 0.96 -0.75 4.39 5.18 3kzhA1 THR 185 HB 0.49 -0.05 0.08 -0.04 4.32 4.79 3kzhA1 THR 185 HG23 0.47 -0.01 -0.16 -0.04 1.22 1.48 3kzhA1 ILE 186 H 0.12 0.49 0.34 -0.55 8.25 8.65 3kzhA1 ILE 186 HA -0.07 0.07 0.89 -0.75 4.18 4.32 3kzhA1 ILE 186 HB -0.23 -0.09 0.07 -0.04 1.89 1.60 3kzhA1 ILE 186 HG12 -0.17 0.09 -0.02 -0.04 1.49 1.34 3kzhA1 ILE 186 HG13 -0.14 -0.06 0.05 -0.04 1.21 1.02 3kzhA1 ILE 186 HG23 -0.21 0.01 -0.10 -0.04 0.93 0.58 3kzhA1 ILE 186 HD13 -0.95 -0.01 -0.07 -0.04 0.88 -0.20 3kzhA1 LYS 187 H -0.01 0.30 0.14 -0.55 8.42 8.29 3kzhA1 LYS 187 HA 0.19 0.39 1.03 -0.75 4.32 5.17 3kzhA1 LYS 187 HB2 0.18 0.02 -0.13 -0.04 1.87 1.90 3kzhA1 LYS 187 HB3 0.11 -0.12 0.26 -0.04 1.79 2.00 3kzhA1 LYS 187 HG2 0.33 0.08 0.06 -0.04 1.46 1.89 3kzhA1 LYS 187 HG3 0.34 0.00 -0.07 -0.04 1.46 1.69 3kzhA1 LYS 187 HD2 0.02 0.02 -0.19 -0.04 1.69 1.50 3kzhA1 LYS 187 HD3 -0.15 -0.02 -0.10 -0.04 1.68 1.37 3kzhA1 LYS 187 HE2 0.19 0.06 0.02 -0.04 2.99 3.22 3kzhA1 LYS 187 HE3 0.13 0.03 0.06 -0.04 2.99 3.17 3kzhA1 PRO 188 HA 0.00 0.09 0.90 -0.51 4.44 4.92 3kzhA1 PRO 188 HB2 -0.00 -0.08 -0.05 -0.04 2.28 2.10 3kzhA1 PRO 188 HB3 -0.06 0.03 -0.07 -0.04 2.02 1.87 3kzhA1 PRO 188 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 3kzhA1 PRO 188 HG3 -0.14 0.06 -0.08 -0.04 2.03 1.84 3kzhA1 PRO 188 HD2 0.01 0.31 -0.02 -0.04 3.68 3.95 3kzhA1 PRO 188 HD3 -0.11 0.01 -0.13 -0.04 3.65 3.38 3kzhA1 ASN 189 H 0.02 -0.05 0.13 -0.55 8.53 8.09 3kzhA1 ASN 189 HA 0.02 0.30 0.95 -0.75 4.76 5.28 3kzhA1 ASN 189 HB2 0.02 0.01 0.19 -0.04 2.88 3.06 3kzhA1 ASN 189 HB3 0.01 0.08 0.09 -0.04 2.79 2.93 3kzhA1 ASN 189 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 3kzhA1 ASN 189 HD22 0.03 0.09 0.02 -0.04 7.74 7.84 3kzhA1 ARG 190 H 0.04 0.27 0.18 -0.55 8.46 8.40 3kzhA1 ARG 190 HA 0.03 0.15 0.32 -0.75 4.34 4.08 3kzhA1 ARG 190 HB2 0.03 0.10 0.17 -0.04 1.90 2.16 3kzhA1 ARG 190 HB3 0.05 -0.11 0.18 -0.04 1.80 1.87 3kzhA1 ARG 190 HG2 0.04 -0.06 -0.09 -0.04 1.67 1.52 3kzhA1 ARG 190 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 3kzhA1 ARG 190 HD2 0.03 -0.08 0.02 -0.04 3.22 3.14 3kzhA1 ARG 190 HD3 0.02 0.20 0.06 -0.04 3.22 3.45 3kzhA1 HIS 191 H 0.13 0.09 -0.05 -0.55 8.41 8.04 3kzhA1 HIS 191 HA -0.01 0.12 0.29 -0.75 4.63 4.28 3kzhA1 HIS 191 HB2 0.00 0.03 0.11 -0.04 3.26 3.36 3kzhA1 HIS 191 HB3 0.00 -0.05 0.04 -0.04 3.20 3.16 3kzhA1 HIS 191 HD2 0.01 -0.09 -0.04 -0.04 6.97 6.80 3kzhA1 HIS 191 HE1 -0.01 0.05 -0.02 -0.04 7.75 7.73 3kzhA1 GLU 192 H 0.06 0.05 -0.25 -0.55 8.60 7.91 3kzhA1 GLU 192 HA -0.04 0.05 0.40 -0.75 4.29 3.95 3kzhA1 GLU 192 HB2 0.01 -0.09 0.10 -0.04 2.09 2.08 3kzhA1 GLU 192 HB3 -0.01 0.13 -0.00 -0.04 1.99 2.07 3kzhA1 GLU 192 HG2 0.03 0.06 -0.48 -0.04 2.34 1.91 3kzhA1 GLU 192 HG3 0.06 -0.11 -0.10 -0.04 2.34 2.15 3kzhA1 ALA 193 H 0.01 0.48 -0.29 -0.55 8.40 8.05 3kzhA1 ALA 193 HA 0.11 0.08 0.43 -0.75 4.34 4.21 3kzhA1 ALA 193 HB3 0.11 0.05 -0.01 -0.04 1.41 1.53 3kzhA1 GLU 194 H -0.08 0.26 -0.21 -0.55 8.60 8.02 3kzhA1 GLU 194 HA -0.24 0.20 0.48 -0.75 4.29 3.98 3kzhA1 GLU 194 HB2 -0.23 0.12 0.15 -0.04 2.09 2.09 3kzhA1 GLU 194 HB3 -0.14 -0.04 -0.07 -0.04 1.99 1.70 3kzhA1 GLU 194 HG2 -0.08 -0.00 0.06 -0.04 2.34 2.28 3kzhA1 GLU 194 HG3 -0.04 0.30 0.04 -0.04 2.34 2.59 3kzhA1 ILE 195 H -0.16 0.28 -0.19 -0.55 8.25 7.63 3kzhA1 ILE 195 HA -0.13 0.03 0.33 -0.75 4.18 3.66 3kzhA1 ILE 195 HB -0.08 0.10 0.12 -0.04 1.89 2.00 3kzhA1 ILE 195 HG12 -0.31 0.32 0.16 -0.04 1.49 1.63 3kzhA1 ILE 195 HG13 -0.14 -0.09 0.06 -0.04 1.21 1.00 3kzhA1 ILE 195 HG23 -0.08 0.03 -0.07 -0.04 0.93 0.77 3kzhA1 ILE 195 HD13 -0.26 -0.03 -0.05 -0.04 0.88 0.50 3kzhA1 LEU 196 H 0.00 0.32 -0.18 -0.55 8.37 7.97 3kzhA1 LEU 196 HA 0.08 0.06 0.37 -0.75 4.35 4.11 3kzhA1 LEU 196 HB2 0.19 0.01 0.09 -0.04 1.64 1.89 3kzhA1 LEU 196 HB3 0.17 0.04 0.02 -0.04 1.64 1.83 3kzhA1 LEU 196 HG -0.02 0.07 0.07 -0.04 1.64 1.73 3kzhA1 LEU 196 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.60 3kzhA1 LEU 196 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 3kzhA1 ALA 197 H -0.04 0.26 -0.34 -0.55 8.40 7.74 3kzhA1 ALA 197 HA -0.06 0.13 0.64 -0.75 4.34 4.30 3kzhA1 ALA 197 HB3 -0.94 -0.03 0.07 -0.04 1.41 0.48 3kzhA1 GLY 198 H -0.26 0.52 -0.03 -0.55 8.43 8.12 3kzhA1 GLY 198 HA2 -0.10 0.00 0.28 -0.51 4.01 3.69 3kzhA1 GLY 198 HA3 -0.08 0.13 0.66 -0.51 4.01 4.21 3kzhA1 PHE 199 H -0.48 0.28 0.10 -0.55 8.34 7.69 3kzhA1 PHE 199 HA -0.08 0.07 0.48 -0.75 4.62 4.34 3kzhA1 PHE 199 HB2 -0.10 -0.03 0.04 -0.04 3.15 3.03 3kzhA1 PHE 199 HB3 -0.12 0.12 -0.05 -0.04 3.06 2.97 3kzhA1 PHE 199 HD2 -0.19 0.16 -0.34 -0.04 7.28 6.87 3kzhA1 PHE 199 HE2 -0.38 0.04 -0.09 -0.04 7.38 6.91 3kzhA1 PHE 199 HZ -0.25 0.04 -0.32 -0.04 7.32 6.75 3kzhA1 PRO 200 HA 0.00 0.03 0.45 -0.51 4.44 4.41 3kzhA1 PRO 200 HB2 0.04 -0.02 0.01 -0.04 2.28 2.27 3kzhA1 PRO 200 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 3kzhA1 PRO 200 HG2 0.03 0.04 0.04 -0.04 2.03 2.09 3kzhA1 PRO 200 HG3 0.03 0.05 0.00 -0.04 2.03 2.06 3kzhA1 PRO 200 HD2 0.09 0.10 0.17 -0.04 3.68 3.99 3kzhA1 PRO 200 HD3 0.07 0.17 0.14 -0.04 3.65 3.99 3kzhA1 ILE 201 H 0.01 0.17 0.05 -0.55 8.25 7.93 3kzhA1 ILE 201 HA 0.02 0.08 0.76 -0.75 4.18 4.29 3kzhA1 ILE 201 HB -0.03 -0.02 0.10 -0.04 1.89 1.90 3kzhA1 ILE 201 HG12 -0.03 0.05 -0.21 -0.04 1.49 1.25 3kzhA1 ILE 201 HG13 -0.10 0.10 -0.42 -0.04 1.21 0.75 3kzhA1 ILE 201 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.58 3kzhA1 ILE 201 HD13 -0.10 0.02 -0.19 -0.04 0.88 0.57 3kzhA1 THR 202 H -0.01 0.12 -0.02 -0.55 8.28 7.82 3kzhA1 THR 202 HA -0.01 0.26 0.91 -0.75 4.39 4.80 3kzhA1 THR 202 HB -0.01 0.03 0.04 -0.04 4.32 4.34 3kzhA1 THR 202 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 3kzhA1 ASP 203 H -0.05 0.02 0.06 -0.55 8.40 7.89 3kzhA1 ASP 203 HA -0.04 0.29 0.62 -0.75 4.63 4.74 3kzhA1 ASP 203 HB2 -0.05 -0.13 0.18 -0.04 2.71 2.67 3kzhA1 ASP 203 HB3 -0.03 0.20 -0.08 -0.04 2.70 2.75 3kzhA1 THR 204 H -0.08 0.23 0.13 -0.55 8.28 8.00 3kzhA1 THR 204 HA -0.23 0.16 0.36 -0.75 4.39 3.92 3kzhA1 THR 204 HB -0.15 -0.02 0.08 -0.04 4.32 4.18 3kzhA1 THR 204 HG23 -0.55 0.03 -0.11 -0.04 1.22 0.55 3kzhA1 ASP 205 H -0.12 0.09 -0.08 -0.55 8.40 7.75 3kzhA1 ASP 205 HA -0.13 0.16 0.43 -0.75 4.63 4.33 3kzhA1 ASP 205 HB2 -0.08 -0.05 0.05 -0.04 2.71 2.59 3kzhA1 ASP 205 HB3 -0.08 0.09 -0.01 -0.04 2.70 2.66 3kzhA1 ASP 206 H -0.10 0.03 -0.33 -0.55 8.40 7.45 3kzhA1 ASP 206 HA -0.03 0.15 0.40 -0.75 4.63 4.41 3kzhA1 ASP 206 HB2 -0.05 -0.07 0.11 -0.04 2.71 2.66 3kzhA1 ASP 206 HB3 0.06 0.23 0.14 -0.04 2.70 3.10 3kzhA1 LEU 207 H -0.23 0.24 -0.28 -0.55 8.37 7.55 3kzhA1 LEU 207 HA -0.32 0.05 0.34 -0.75 4.35 3.67 3kzhA1 LEU 207 HB2 -0.66 0.08 0.15 -0.04 1.64 1.18 3kzhA1 LEU 207 HB3 -2.08 0.04 -0.08 -0.04 1.64 -0.52 3kzhA1 LEU 207 HG -0.28 -0.01 -0.10 -0.04 1.64 1.21 3kzhA1 LEU 207 HD13 -0.25 -0.02 -0.18 -0.04 0.93 0.43 3kzhA1 LEU 207 HD23 -0.34 0.00 -0.09 -0.04 0.89 0.42 3kzhA1 ILE 208 H -0.24 0.41 -0.19 -0.55 8.25 7.68 3kzhA1 ILE 208 HA 0.19 0.08 0.36 -0.75 4.18 4.06 3kzhA1 ILE 208 HB -0.06 0.04 0.12 -0.04 1.89 1.95 3kzhA1 ILE 208 HG12 0.17 0.03 -0.03 -0.04 1.49 1.62 3kzhA1 ILE 208 HG13 -0.13 0.11 0.03 -0.04 1.21 1.17 3kzhA1 ILE 208 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 3kzhA1 ILE 208 HD13 -0.26 -0.03 -0.09 -0.04 0.88 0.46 3kzhA1 LYS 209 H -0.05 0.32 -0.30 -0.55 8.42 7.84 3kzhA1 LYS 209 HA 0.01 0.04 0.31 -0.75 4.32 3.92 3kzhA1 LYS 209 HB2 -0.08 0.04 0.10 -0.04 1.87 1.89 3kzhA1 LYS 209 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 3kzhA1 LYS 209 HG2 -0.16 0.04 -0.13 -0.04 1.46 1.16 3kzhA1 LYS 209 HG3 -0.15 -0.02 -0.01 -0.04 1.46 1.24 3kzhA1 LYS 209 HD2 -0.29 -0.06 -0.05 -0.04 1.69 1.25 3kzhA1 LYS 209 HD3 -0.58 0.01 -0.06 -0.04 1.68 1.01 3kzhA1 LYS 209 HE2 -0.92 0.06 -0.08 -0.04 2.99 2.01 3kzhA1 LYS 209 HE3 -0.39 -0.02 -0.05 -0.04 2.99 2.49 3kzhA1 ALA 210 H 0.05 0.56 -0.16 -0.55 8.40 8.31 3kzhA1 ALA 210 HA -0.06 0.06 0.37 -0.75 4.34 3.96 3kzhA1 ALA 210 HB3 -0.12 0.02 0.04 -0.04 1.41 1.30 3kzhA1 SER 211 H 0.07 0.52 -0.15 -0.55 8.46 8.35 3kzhA1 SER 211 HA 0.39 0.03 0.32 -0.75 4.49 4.47 3kzhA1 SER 211 HB2 0.28 -0.01 -0.03 -0.04 3.95 4.14 3kzhA1 SER 211 HB3 0.43 -0.03 -0.02 -0.04 3.93 4.28 3kzhA1 ASN 212 H 0.09 0.48 -0.29 -0.55 8.53 8.26 3kzhA1 ASN 212 HA 0.07 0.03 0.33 -0.75 4.76 4.45 3kzhA1 ASN 212 HB2 0.06 0.09 0.13 -0.04 2.88 3.12 3kzhA1 ASN 212 HB3 0.05 -0.05 -0.04 -0.04 2.79 2.71 3kzhA1 ASN 212 HD21 0.04 -0.05 -0.05 -0.04 7.03 6.93 3kzhA1 ASN 212 HD22 0.03 -0.06 -0.12 -0.04 7.74 7.54 3kzhA1 TYR 213 H 0.09 0.41 -0.31 -0.55 8.29 7.93 3kzhA1 TYR 213 HA -0.01 0.01 0.46 -0.75 4.56 4.26 3kzhA1 TYR 213 HB2 -0.00 -0.04 0.10 -0.04 3.06 3.08 3kzhA1 TYR 213 HB3 -0.25 0.17 0.21 -0.04 2.98 3.08 3kzhA1 TYR 213 HD2 -0.37 -0.03 0.00 -0.04 7.15 6.72 3kzhA1 TYR 213 HE2 0.03 0.05 0.04 -0.04 6.85 6.93 3kzhA1 PHE 214 H -0.12 0.43 -0.15 -0.55 8.34 7.95 3kzhA1 PHE 214 HA -0.22 0.03 0.39 -0.75 4.62 4.07 3kzhA1 PHE 214 HB2 0.03 0.12 0.08 -0.04 3.15 3.35 3kzhA1 PHE 214 HB3 0.00 -0.02 -0.05 -0.04 3.06 2.95 3kzhA1 PHE 214 HD2 0.01 -0.02 -0.13 -0.04 7.28 7.10 3kzhA1 PHE 214 HE2 0.07 0.01 -0.26 -0.04 7.38 7.16 3kzhA1 PHE 214 HZ -0.03 0.01 -0.05 -0.04 7.32 7.21 3kzhA1 LEU 215 H 0.11 0.39 -0.27 -0.55 8.37 8.04 3kzhA1 LEU 215 HA 0.05 0.40 0.33 -0.75 4.35 4.38 3kzhA1 LEU 215 HB2 0.05 0.06 0.04 -0.04 1.64 1.74 3kzhA1 LEU 215 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 3kzhA1 LEU 215 HG 0.10 0.21 -0.06 -0.04 1.64 1.84 3kzhA1 LEU 215 HD13 0.05 -0.08 -0.16 -0.04 0.93 0.70 3kzhA1 LEU 215 HD23 0.02 0.03 -0.31 -0.04 0.89 0.59 3kzhA1 GLY 216 H -0.03 0.22 -0.54 -0.55 8.43 7.54 3kzhA1 GLY 216 HA2 -0.01 0.01 0.45 -0.51 4.01 3.95 3kzhA1 GLY 216 HA3 -0.03 -0.01 0.31 -0.51 4.01 3.78 3kzhA1 LEU 217 H -0.13 0.34 -0.17 -0.55 8.37 7.87 3kzhA1 LEU 217 HA -0.06 -0.02 0.42 -0.75 4.35 3.94 3kzhA1 LEU 217 HB2 -0.04 0.17 0.12 -0.04 1.64 1.85 3kzhA1 LEU 217 HB3 -0.03 -0.10 0.10 -0.04 1.64 1.57 3kzhA1 LEU 217 HG -0.63 0.22 0.06 -0.04 1.64 1.25 3kzhA1 LEU 217 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 3kzhA1 LEU 217 HD23 -0.14 -0.03 0.01 -0.04 0.89 0.70 3kzhA1 GLY 218 H -0.00 0.20 -0.62 -0.55 8.43 7.45 3kzhA1 GLY 218 HA2 0.00 -0.03 0.22 -0.51 4.01 3.69 3kzhA1 GLY 218 HA3 0.01 0.19 0.87 -0.51 4.01 4.56 3kzhA1 ILE 219 H 0.03 0.15 0.00 -0.55 8.25 7.89 3kzhA1 ILE 219 HA 0.06 0.39 0.48 -0.75 4.18 4.36 3kzhA1 ILE 219 HB 0.08 -0.07 -0.27 -0.04 1.89 1.59 3kzhA1 ILE 219 HG12 0.11 0.18 -0.11 -0.04 1.49 1.62 3kzhA1 ILE 219 HG13 0.07 -0.03 -0.11 -0.04 1.21 1.10 3kzhA1 ILE 219 HG23 0.05 -0.06 -0.36 -0.04 0.93 0.52 3kzhA1 ILE 219 HD13 -0.00 -0.09 -0.14 -0.04 0.88 0.60 3kzhA1 LYS 220 H -0.06 0.24 0.31 -0.55 8.42 8.35 3kzhA1 LYS 220 HA -0.08 0.13 0.81 -0.75 4.32 4.43 3kzhA1 LYS 220 HB2 -0.79 0.11 0.24 -0.04 1.87 1.39 3kzhA1 LYS 220 HB3 -0.29 -0.10 0.10 -0.04 1.79 1.46 3kzhA1 LYS 220 HG2 -0.10 0.12 0.17 -0.04 1.46 1.62 3kzhA1 LYS 220 HG3 -0.17 -0.06 0.10 -0.04 1.46 1.30 3kzhA1 LYS 220 HD2 -0.06 -0.10 0.06 -0.04 1.69 1.54 3kzhA1 LYS 220 HD3 -0.04 0.10 -0.09 -0.04 1.68 1.60 3kzhA1 LYS 220 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 3kzhA1 LYS 220 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 3kzhA1 LYS 221 H -0.05 0.58 0.30 -0.55 8.42 8.69 3kzhA1 LYS 221 HA -0.07 0.18 1.00 -0.75 4.32 4.67 3kzhA1 LYS 221 HB2 0.29 -0.02 0.12 -0.04 1.87 2.23 3kzhA1 LYS 221 HB3 0.06 -0.07 0.01 -0.04 1.79 1.75 3kzhA1 LYS 221 HG2 -0.07 0.20 -0.38 -0.04 1.46 1.17 3kzhA1 LYS 221 HG3 -0.04 0.03 -0.11 -0.04 1.46 1.30 3kzhA1 LYS 221 HD2 0.39 -0.00 -0.06 -0.04 1.69 1.98 3kzhA1 LYS 221 HD3 0.14 -0.09 -0.01 -0.04 1.68 1.68 3kzhA1 LYS 221 HE2 0.10 -0.10 -0.03 -0.04 2.99 2.92 3kzhA1 LYS 221 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 3kzhA1 VAL 222 H -0.19 0.71 0.33 -0.55 8.24 8.55 3kzhA1 VAL 222 HA -0.00 0.20 1.10 -0.75 4.13 4.68 3kzhA1 VAL 222 HB 0.08 -0.04 0.12 -0.04 2.12 2.24 3kzhA1 VAL 222 HG13 0.23 -0.03 -0.20 -0.04 0.97 0.94 3kzhA1 VAL 222 HG23 0.15 0.03 -0.18 -0.04 0.95 0.90 3kzhA1 PHE 223 H 0.18 0.50 0.26 -0.55 8.34 8.74 3kzhA1 PHE 223 HA 0.19 0.25 1.00 -0.75 4.62 5.31 3kzhA1 PHE 223 HB2 0.20 0.02 0.19 -0.04 3.15 3.52 3kzhA1 PHE 223 HB3 0.22 -0.04 -0.02 -0.04 3.06 3.18 3kzhA1 PHE 223 HD2 0.23 0.05 -0.12 -0.04 7.28 7.39 3kzhA1 PHE 223 HE2 0.14 0.00 -0.14 -0.04 7.38 7.35 3kzhA1 PHE 223 HZ 0.11 -0.01 -0.12 -0.04 7.32 7.26 3kzhA1 ILE 224 H 0.29 0.76 0.25 -0.55 8.25 9.00 3kzhA1 ILE 224 HA 0.12 0.44 1.01 -0.75 4.18 4.99 3kzhA1 ILE 224 HB 0.27 -0.07 0.05 -0.04 1.89 2.10 3kzhA1 ILE 224 HG12 0.17 0.02 -0.17 -0.04 1.49 1.47 3kzhA1 ILE 224 HG13 0.26 -0.02 -0.41 -0.04 1.21 0.99 3kzhA1 ILE 224 HG23 0.07 -0.00 -0.36 -0.04 0.93 0.60 3kzhA1 ILE 224 HD13 0.24 -0.01 -0.14 -0.04 0.88 0.93 3kzhA1 SER 225 H 0.01 0.59 0.26 -0.55 8.46 8.77 3kzhA1 SER 225 HA -0.07 0.20 0.61 -0.75 4.49 4.47 3kzhA1 SER 225 HB2 -0.04 -0.19 0.16 -0.04 3.95 3.84 3kzhA1 SER 225 HB3 -0.08 -0.05 0.08 -0.04 3.93 3.83 3kzhA1 LEU 226 H 0.03 0.91 0.25 -0.55 8.37 9.01 3kzhA1 LEU 226 HA 0.03 0.02 0.80 -0.75 4.35 4.45 3kzhA1 LEU 226 HB2 0.07 0.08 -0.24 -0.04 1.64 1.51 3kzhA1 LEU 226 HB3 0.05 -0.09 0.06 -0.04 1.64 1.61 3kzhA1 LEU 226 HG 0.12 0.21 -0.32 -0.04 1.64 1.60 3kzhA1 LEU 226 HD13 0.12 0.01 -0.25 -0.04 0.93 0.77 3kzhA1 LEU 226 HD23 0.03 -0.00 -0.21 -0.04 0.89 0.67 3kzhA1 ASP 227 H 0.01 0.09 -0.16 -0.55 8.40 7.79 3kzhA1 ASP 227 HA 0.01 0.07 0.33 -0.75 4.63 4.29 3kzhA1 ASP 227 HB2 0.01 0.06 -0.08 -0.04 2.71 2.66 3kzhA1 ASP 227 HB3 0.01 0.05 0.17 -0.04 2.70 2.90 3kzhA1 ALA 228 H 0.02 0.10 0.28 -0.55 8.40 8.25 3kzhA1 ALA 228 HA 0.03 0.16 0.51 -0.75 4.34 4.28 3kzhA1 ALA 228 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 3kzhA1 ASP 229 H 0.04 0.42 -0.03 -0.55 8.40 8.28 3kzhA1 ASP 229 HA 0.06 0.11 0.49 -0.75 4.63 4.54 3kzhA1 ASP 229 HB2 0.06 0.07 0.02 -0.04 2.71 2.81 3kzhA1 ASP 229 HB3 0.07 -0.03 0.06 -0.04 2.70 2.76 3kzhA1 GLY 230 H 0.07 0.18 -0.74 -0.55 8.43 7.39 3kzhA1 GLY 230 HA2 0.11 0.06 0.23 -0.51 4.01 3.89 3kzhA1 GLY 230 HA3 0.14 0.29 0.65 -0.51 4.01 4.58 3kzhA1 ILE 231 H 0.17 0.75 0.35 -0.55 8.25 8.97 3kzhA1 ILE 231 HA 0.09 0.15 1.02 -0.75 4.18 4.69 3kzhA1 ILE 231 HB 0.23 0.01 0.06 -0.04 1.89 2.15 3kzhA1 ILE 231 HG12 0.05 -0.07 -0.27 -0.04 1.49 1.16 3kzhA1 ILE 231 HG13 0.04 0.13 -0.11 -0.04 1.21 1.23 3kzhA1 ILE 231 HG23 0.30 -0.01 -0.29 -0.04 0.93 0.89 3kzhA1 ILE 231 HD13 -0.49 -0.00 -0.12 -0.04 0.88 0.22 3kzhA1 PHE 232 H 0.28 0.65 0.28 -0.55 8.34 9.00 3kzhA1 PHE 232 HA 0.09 0.19 1.00 -0.75 4.62 5.14 3kzhA1 PHE 232 HB2 0.07 -0.06 -0.00 -0.04 3.15 3.12 3kzhA1 PHE 232 HB3 0.07 -0.02 0.14 -0.04 3.06 3.21 3kzhA1 PHE 232 HD2 0.08 -0.06 -0.18 -0.04 7.28 7.07 3kzhA1 PHE 232 HE2 -0.01 -0.04 -0.17 -0.04 7.38 7.12 3kzhA1 PHE 232 HZ -0.03 -0.04 -0.20 -0.04 7.32 7.01 3kzhA1 TYR 233 H -0.91 0.63 0.38 -0.55 8.29 7.84 3kzhA1 TYR 233 HA -0.26 0.40 1.16 -0.75 4.56 5.10 3kzhA1 TYR 233 HB2 -0.29 0.02 -0.00 -0.04 3.06 2.75 3kzhA1 TYR 233 HB3 0.10 0.01 -0.18 -0.04 2.98 2.87 3kzhA1 TYR 233 HD2 -0.06 0.07 -0.34 -0.04 7.15 6.78 3kzhA1 TYR 233 HE2 -0.06 -0.03 -0.33 -0.04 6.85 6.39 3kzhA1 ASN 234 H -0.22 0.54 0.28 -0.55 8.53 8.58 3kzhA1 ASN 234 HA -0.07 0.20 0.86 -0.75 4.76 5.00 3kzhA1 ASN 234 HB2 -0.05 0.02 -0.28 -0.04 2.88 2.52 3kzhA1 ASN 234 HB3 0.06 0.01 0.01 -0.04 2.79 2.83 3kzhA1 ASN 234 HD21 0.09 0.04 -0.12 -0.04 7.03 7.00 3kzhA1 ASN 234 HD22 0.17 -0.08 -0.16 -0.04 7.74 7.64 3kzhA1 ASP 235 H 0.02 0.41 0.30 -0.55 8.40 8.59 3kzhA1 ASP 235 HA -0.03 0.40 1.11 -0.75 4.63 5.35 3kzhA1 ASP 235 HB2 -0.00 0.16 0.28 -0.04 2.71 3.11 3kzhA1 ASP 235 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.71 3kzhA1 GLY 236 H 0.02 0.07 -0.01 -0.55 8.43 7.96 3kzhA1 GLY 236 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 3kzhA1 GLY 236 HA3 0.01 0.28 0.72 -0.51 4.01 4.51 3kzhA1 VAL 237 H 0.02 0.02 -0.40 -0.55 8.24 7.34 3kzhA1 VAL 237 HA 0.02 0.18 0.79 -0.75 4.13 4.37 3kzhA1 VAL 237 HB 0.02 -0.07 0.08 -0.04 2.12 2.12 3kzhA1 VAL 237 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 3kzhA1 VAL 237 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 3kzhA1 SER 238 H 0.05 0.02 0.11 -0.55 8.46 8.09 3kzhA1 SER 238 HA 0.05 0.25 0.92 -0.75 4.49 4.97 3kzhA1 SER 238 HB2 0.10 -0.05 0.09 -0.04 3.95 4.04 3kzhA1 SER 238 HB3 0.22 0.03 -0.04 -0.04 3.93 4.09 3kzhA1 CYS 239 H -0.00 0.35 0.23 -0.55 8.50 8.54 3kzhA1 CYS 239 HA -0.33 0.25 0.81 -0.75 4.58 4.55 3kzhA1 CYS 239 HB2 -0.02 -0.03 -0.09 -0.04 2.97 2.78 3kzhA1 CYS 239 HB3 0.03 0.20 0.06 -0.04 2.97 3.22 3kzhA1 GLY 240 H -1.27 0.61 0.37 -0.55 8.43 7.59 3kzhA1 GLY 240 HA2 -0.59 -0.06 0.43 -0.51 4.01 3.28 3kzhA1 GLY 240 HA3 -0.68 0.14 0.60 -0.51 4.01 3.56 3kzhA1 LYS 241 H -0.20 0.55 0.33 -0.55 8.42 8.55 3kzhA1 LYS 241 HA 0.07 0.31 0.99 -0.75 4.32 4.93 3kzhA1 LYS 241 HB2 0.43 -0.06 -0.14 -0.04 1.87 2.06 3kzhA1 LYS 241 HB3 0.21 -0.09 0.05 -0.04 1.79 1.93 3kzhA1 LYS 241 HG2 0.19 0.16 -0.21 -0.04 1.46 1.56 3kzhA1 LYS 241 HG3 0.28 -0.06 -0.21 -0.04 1.46 1.43 3kzhA1 LYS 241 HD2 0.18 -0.07 -0.13 -0.04 1.69 1.63 3kzhA1 LYS 241 HD3 0.15 0.20 -0.11 -0.04 1.68 1.88 3kzhA1 LYS 241 HE2 0.18 -0.01 -0.14 -0.04 2.99 2.98 3kzhA1 LYS 241 HE3 0.30 -0.07 -0.10 -0.04 2.99 3.08 3kzhA1 ILE 242 H 0.21 0.63 0.36 -0.55 8.25 8.89 3kzhA1 ILE 242 HA 0.16 0.29 1.13 -0.75 4.18 5.01 3kzhA1 ILE 242 HB 0.12 0.00 0.03 -0.04 1.89 2.01 3kzhA1 ILE 242 HG12 0.06 -0.02 0.01 -0.04 1.49 1.50 3kzhA1 ILE 242 HG13 0.26 -0.14 -0.37 -0.04 1.21 0.92 3kzhA1 ILE 242 HG23 0.02 0.02 -0.14 -0.04 0.93 0.79 3kzhA1 ILE 242 HD13 -0.09 -0.00 -0.06 -0.04 0.88 0.69 3kzhA1 LYS 243 H 0.26 0.63 0.37 -0.55 8.42 9.12 3kzhA1 LYS 243 HA 0.23 0.07 0.77 -0.75 4.32 4.63 3kzhA1 LYS 243 HB2 0.14 0.17 -0.31 -0.04 1.87 1.83 3kzhA1 LYS 243 HB3 0.14 -0.07 0.01 -0.04 1.79 1.83 3kzhA1 LYS 243 HG2 0.09 0.16 -0.16 -0.04 1.46 1.51 3kzhA1 LYS 243 HG3 0.09 0.06 -0.10 -0.04 1.46 1.48 3kzhA1 LYS 243 HD2 0.08 -0.06 -0.04 -0.04 1.69 1.62 3kzhA1 LYS 243 HD3 0.08 -0.10 -0.10 -0.04 1.68 1.52 3kzhA1 LYS 243 HE2 0.04 -0.00 -0.07 -0.04 2.99 2.91 3kzhA1 LYS 243 HE3 0.04 0.23 0.06 -0.04 2.99 3.28 3kzhA1 ALA 244 H 0.15 0.17 0.13 -0.55 8.40 8.31 3kzhA1 ALA 244 HA -0.16 0.19 0.96 -0.75 4.34 4.58 3kzhA1 ALA 244 HB3 -0.26 0.04 0.03 -0.04 1.41 1.17 3kzhA1 THR 245 H -0.21 0.52 0.27 -0.55 8.28 8.32 3kzhA1 THR 245 HA -0.04 0.08 0.71 -0.75 4.39 4.38 3kzhA1 THR 245 HB -0.05 -0.10 0.13 -0.04 4.32 4.26 3kzhA1 THR 245 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.08 3kzhA1 GLU 246 H -0.05 0.08 0.12 -0.55 8.60 8.20 3kzhA1 GLU 246 HA -0.05 -0.02 0.28 -0.75 4.29 3.75 3kzhA1 GLU 246 HB2 -0.10 0.19 -0.16 -0.04 2.09 1.98 3kzhA1 GLU 246 HB3 -0.06 0.01 0.19 -0.04 1.99 2.08 3kzhA1 GLU 246 HG2 -0.06 -0.08 -0.09 -0.04 2.34 2.07 3kzhA1 GLU 246 HG3 -0.06 0.05 -0.02 -0.04 2.34 2.26 3kzhA1 VAL 247 H -0.04 0.08 -0.30 -0.55 8.24 7.44 3kzhA1 VAL 247 HA -0.04 0.21 0.77 -0.75 4.13 4.31 3kzhA1 VAL 247 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 3kzhA1 VAL 247 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.70 3kzhA1 VAL 247 HG23 -0.06 0.03 -0.23 -0.04 0.95 0.65 3kzhA1 ASP 248 H -0.02 0.30 0.11 -0.55 8.40 8.24 3kzhA1 ASP 248 HA -0.01 0.06 0.78 -0.75 4.63 4.70 3kzhA1 ASP 248 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 3kzhA1 ASP 248 HB3 -0.02 0.03 -0.03 -0.04 2.70 2.63 3kzhA1 VAL 249 H -0.01 0.09 0.07 -0.55 8.24 7.84 3kzhA1 VAL 249 HA 0.00 0.34 0.78 -0.75 4.13 4.50 3kzhA1 VAL 249 HB 0.01 0.05 -0.09 -0.04 2.12 2.04 3kzhA1 VAL 249 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 3kzhA1 VAL 249 HG23 -0.00 -0.02 -0.16 -0.04 0.95 0.72 3kzhA1 LYS 250 H -0.00 0.71 0.26 -0.55 8.42 8.83 3kzhA1 LYS 250 HA -0.02 0.08 0.79 -0.75 4.32 4.42 3kzhA1 LYS 250 HB2 -0.03 0.15 -0.20 -0.04 1.87 1.75 3kzhA1 LYS 250 HB3 -0.05 -0.09 -0.16 -0.04 1.79 1.45 3kzhA1 LYS 250 HG2 -0.04 -0.06 -0.08 -0.04 1.46 1.24 3kzhA1 LYS 250 HG3 -0.03 0.07 -0.22 -0.04 1.46 1.24 3kzhA1 LYS 250 HD2 -0.10 0.18 -0.18 -0.04 1.69 1.55 3kzhA1 LYS 250 HD3 -0.10 -0.12 -0.08 -0.04 1.68 1.34 3kzhA1 LYS 250 HE2 -0.05 -0.08 -0.03 -0.04 2.99 2.78 3kzhA1 LYS 250 HE3 -0.04 0.08 -0.01 -0.04 2.99 2.97 3kzhA1 ASN 251 H 0.00 0.54 0.17 -0.55 8.53 8.70 3kzhA1 ASN 251 HA -0.00 -0.03 0.75 -0.75 4.76 4.73 3kzhA1 ASN 251 HB2 -0.01 -0.02 -0.07 -0.04 2.88 2.73 3kzhA1 ASN 251 HB3 0.01 0.35 0.09 -0.04 2.79 3.20 3kzhA1 ASN 251 HD21 0.01 -0.12 0.05 -0.04 7.03 6.93 3kzhA1 ASN 251 HD22 -0.00 0.01 0.14 -0.04 7.74 7.85 3kzhA1 VAL 252 H 0.01 0.07 0.12 -0.55 8.24 7.88 3kzhA1 VAL 252 HA 0.02 0.22 0.55 -0.75 4.13 4.16 3kzhA1 VAL 252 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 3kzhA1 VAL 252 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 3kzhA1 VAL 252 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 3kzhA1 THR 253 H 0.01 0.06 -0.04 -0.55 8.28 7.77 3kzhA1 THR 253 HA 0.02 -0.11 0.41 -0.75 4.39 3.96 3kzhA1 THR 253 HB 0.02 0.13 0.07 -0.04 4.32 4.49 3kzhA1 THR 253 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 3kzhA1 GLY 254 H 0.02 -0.02 0.26 -0.55 8.43 8.14 3kzhA1 GLY 254 HA2 0.02 -0.12 0.38 -0.51 4.01 3.78 3kzhA1 GLY 254 HA3 0.02 0.40 0.69 -0.51 4.01 4.61 3kzhA1 ALA 255 H 0.03 0.47 0.03 -0.55 8.40 8.38 3kzhA1 ALA 255 HA 0.04 0.21 0.56 -0.75 4.34 4.40 3kzhA1 ALA 255 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3kzhA1 GLY 256 H 0.04 0.06 0.07 -0.55 8.43 8.05 3kzhA1 GLY 256 HA2 0.09 0.18 0.47 -0.51 4.01 4.24 3kzhA1 GLY 256 HA3 0.04 -0.00 0.30 -0.51 4.01 3.84 3kzhA1 ASP 257 H 0.04 0.02 -0.48 -0.55 8.40 7.43 3kzhA1 ASP 257 HA 0.02 0.03 0.39 -0.75 4.63 4.33 3kzhA1 ASP 257 HB2 0.00 0.33 0.05 -0.04 2.71 3.05 3kzhA1 ASP 257 HB3 -0.02 0.06 -0.11 -0.04 2.70 2.59 3kzhA1 SER 258 H 0.03 0.31 -0.16 -0.55 8.46 8.10 3kzhA1 SER 258 HA -0.02 0.07 0.48 -0.75 4.49 4.26 3kzhA1 SER 258 HB2 0.04 0.14 0.23 -0.04 3.95 4.32 3kzhA1 SER 258 HB3 -0.01 0.09 0.07 -0.04 3.93 4.04 3kzhA1 PHE 259 H 0.15 0.12 -0.33 -0.55 8.34 7.74 3kzhA1 PHE 259 HA -0.05 0.35 0.54 -0.75 4.62 4.70 3kzhA1 PHE 259 HB2 -0.01 0.04 0.12 -0.04 3.15 3.26 3kzhA1 PHE 259 HB3 -0.03 0.00 0.11 -0.04 3.06 3.10 3kzhA1 PHE 259 HD2 -0.05 0.09 -0.14 -0.04 7.28 7.14 3kzhA1 PHE 259 HE2 -0.18 0.08 -0.08 -0.04 7.38 7.16 3kzhA1 PHE 259 HZ -0.10 -0.04 -0.10 -0.04 7.32 7.04 3kzhA1 VAL 260 H 0.08 0.35 -0.20 -0.55 8.24 7.92 3kzhA1 VAL 260 HA -0.07 0.03 0.33 -0.75 4.13 3.66 3kzhA1 VAL 260 HB 0.01 0.13 0.12 -0.04 2.12 2.34 3kzhA1 VAL 260 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3kzhA1 VAL 260 HG23 0.09 0.04 0.04 -0.04 0.95 1.08 3kzhA1 ALA 261 H -0.06 0.33 -0.32 -0.55 8.40 7.80 3kzhA1 ALA 261 HA -0.07 0.03 0.33 -0.75 4.34 3.88 3kzhA1 ALA 261 HB3 -0.05 0.07 0.11 -0.04 1.41 1.50 3kzhA1 GLY 262 H -0.18 0.38 -0.34 -0.55 8.43 7.75 3kzhA1 GLY 262 HA2 0.06 0.05 0.31 -0.51 4.01 3.92 3kzhA1 GLY 262 HA3 -0.15 0.11 0.24 -0.51 4.01 3.69 3kzhA1 LEU 263 H -0.45 0.36 -0.31 -0.55 8.37 7.43 3kzhA1 LEU 263 HA -0.70 -0.01 0.40 -0.75 4.35 3.29 3kzhA1 LEU 263 HB2 -0.45 0.21 0.06 -0.04 1.64 1.42 3kzhA1 LEU 263 HB3 -0.90 -0.05 -0.08 -0.04 1.64 0.56 3kzhA1 LEU 263 HG -0.78 0.22 -0.03 -0.04 1.64 1.00 3kzhA1 LEU 263 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.59 3kzhA1 LEU 263 HD23 -1.27 -0.02 -0.13 -0.04 0.89 -0.57 3kzhA1 GLY 264 H -0.28 0.37 -0.34 -0.55 8.43 7.64 3kzhA1 GLY 264 HA2 -0.26 -0.02 0.28 -0.51 4.01 3.49 3kzhA1 GLY 264 HA3 -0.13 0.08 0.22 -0.51 4.01 3.67 3kzhA1 TYR 265 H -0.05 0.39 -0.21 -0.55 8.29 7.86 3kzhA1 TYR 265 HA -0.17 0.02 0.19 -0.75 4.56 3.84 3kzhA1 TYR 265 HB2 -0.13 -0.00 -0.01 -0.04 3.06 2.88 3kzhA1 TYR 265 HB3 -0.31 0.08 0.07 -0.04 2.98 2.78 3kzhA1 TYR 265 HD2 -0.61 -0.02 -0.21 -0.04 7.15 6.27 3kzhA1 TYR 265 HE2 -0.43 0.03 -0.04 -0.04 6.85 6.36 3kzhA1 GLY 266 H -0.21 0.45 -0.26 -0.55 8.43 7.86 3kzhA1 GLY 266 HA2 -0.22 -0.02 0.26 -0.51 4.01 3.52 3kzhA1 GLY 266 HA3 -0.21 -0.08 0.24 -0.51 4.01 3.45 3kzhA1 TYR 267 H -0.29 0.56 -0.29 -0.55 8.29 7.72 3kzhA1 TYR 267 HA -0.18 -0.08 0.20 -0.75 4.56 3.74 3kzhA1 TYR 267 HB2 -0.54 0.21 0.08 -0.04 3.06 2.77 3kzhA1 TYR 267 HB3 -0.87 -0.06 0.05 -0.04 2.98 2.06 3kzhA1 TYR 267 HD2 -0.66 -0.04 -0.15 -0.04 7.15 6.26 3kzhA1 TYR 267 HE2 0.06 -0.08 -0.12 -0.04 6.85 6.66 3kzhA1 ASN 269 HA -0.18 -0.12 0.25 -0.75 4.76 3.97 3kzhA1 ASN 269 HB2 -0.46 0.07 0.02 -0.04 2.88 2.47 3kzhA1 ASN 269 HB3 -0.26 -0.14 0.12 -0.04 2.79 2.48 3kzhA1 ASN 269 HD21 -1.33 -0.07 -0.01 -0.04 7.03 5.58 3kzhA1 ASN 269 HD22 -1.72 0.24 -0.01 -0.04 7.74 6.20 3kzhA1 LYS 270 H -0.07 0.49 -0.92 -0.55 8.42 7.36 3kzhA1 LYS 270 HA -0.01 0.08 0.19 -0.75 4.32 3.82 3kzhA1 LYS 270 HB2 -0.04 0.04 -0.07 -0.04 1.87 1.76 3kzhA1 LYS 270 HB3 -0.02 -0.12 0.12 -0.04 1.79 1.73 3kzhA1 LYS 270 HG2 -0.01 -0.11 0.04 -0.04 1.46 1.33 3kzhA1 LYS 270 HG3 -0.01 0.18 0.13 -0.04 1.46 1.72 3kzhA1 LYS 270 HD2 -0.05 0.07 -0.07 -0.04 1.69 1.60 3kzhA1 LYS 270 HD3 -0.03 -0.08 -0.07 -0.04 1.68 1.46 3kzhA1 LYS 270 HE2 -0.01 0.10 0.02 -0.04 2.99 3.06 3kzhA1 LYS 270 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3kzhA1 PRO 272 HA -0.01 -0.01 0.13 -0.51 4.44 4.05 3kzhA1 PRO 272 HB2 -0.04 -0.18 -0.01 -0.04 2.28 2.00 3kzhA1 PRO 272 HB3 -0.02 0.05 0.11 -0.04 2.02 2.13 3kzhA1 PRO 272 HG2 -0.04 -0.14 0.04 -0.04 2.03 1.85 3kzhA1 PRO 272 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 3kzhA1 PRO 272 HD2 -0.03 0.05 -0.18 -0.04 3.68 3.47 3kzhA1 PRO 272 HD3 -0.02 0.09 0.04 -0.04 3.65 3.72 3kzhA1 ILE 273 H -0.02 0.16 0.04 -0.55 8.25 7.88 3kzhA1 ILE 273 HA -0.02 0.14 0.30 -0.75 4.18 3.85 3kzhA1 ILE 273 HB 0.02 0.08 0.07 -0.04 1.89 2.02 3kzhA1 ILE 273 HG12 -0.40 -0.03 -0.17 -0.04 1.49 0.84 3kzhA1 ILE 273 HG13 0.15 0.03 0.01 -0.04 1.21 1.36 3kzhA1 ILE 273 HG23 -0.12 -0.01 -0.07 -0.04 0.93 0.69 3kzhA1 ILE 273 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.77 3kzhA1 GLU 274 H -0.15 0.09 -0.24 -0.55 8.60 7.75 3kzhA1 GLU 274 HA -0.39 0.07 0.26 -0.75 4.29 3.48 3kzhA1 GLU 274 HB2 -0.11 0.02 0.00 -0.04 2.09 1.96 3kzhA1 GLU 274 HB3 -0.14 0.05 -0.03 -0.04 1.99 1.83 3kzhA1 GLU 274 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.24 3kzhA1 GLU 274 HG3 -0.10 -0.09 -0.04 -0.04 2.34 2.07 3kzhA1 ASP 275 H -0.11 0.23 -0.26 -0.55 8.40 7.71 3kzhA1 ASP 275 HA -0.15 0.07 0.44 -0.75 4.63 4.24 3kzhA1 ASP 275 HB2 -0.06 0.20 0.06 -0.04 2.71 2.88 3kzhA1 ASP 275 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 3kzhA1 ILE 276 H -0.10 0.31 -0.20 -0.55 8.25 7.71 3kzhA1 ILE 276 HA -0.09 0.12 0.40 -0.75 4.18 3.85 3kzhA1 ILE 276 HB -0.07 0.01 0.05 -0.04 1.89 1.84 3kzhA1 ILE 276 HG12 -0.10 0.02 -0.08 -0.04 1.49 1.30 3kzhA1 ILE 276 HG13 -0.05 0.17 -0.15 -0.04 1.21 1.14 3kzhA1 ILE 276 HG23 -0.35 0.01 -0.13 -0.04 0.93 0.41 3kzhA1 ILE 276 HD13 0.11 -0.01 -0.26 -0.04 0.88 0.68 3kzhA1 VAL 277 H -0.15 0.45 -0.19 -0.55 8.24 7.80 3kzhA1 VAL 277 HA -0.03 0.01 0.25 -0.75 4.13 3.62 3kzhA1 VAL 277 HB -0.19 0.11 0.06 -0.04 2.12 2.06 3kzhA1 VAL 277 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.93 3kzhA1 VAL 277 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 3kzhA1 LYS 278 H -0.23 0.24 -0.36 -0.55 8.42 7.51 3kzhA1 LYS 278 HA -0.57 0.02 0.26 -0.75 4.32 3.27 3kzhA1 LYS 278 HB2 -0.34 0.03 0.11 -0.04 1.87 1.63 3kzhA1 LYS 278 HB3 -0.60 0.02 -0.05 -0.04 1.79 1.13 3kzhA1 LYS 278 HG2 -2.13 -0.05 -0.07 -0.04 1.46 -0.83 3kzhA1 LYS 278 HG3 -0.67 0.09 0.01 -0.04 1.46 0.84 3kzhA1 LYS 278 HD2 -0.45 -0.01 -0.08 -0.04 1.69 1.11 3kzhA1 LYS 278 HD3 -1.18 0.04 -0.06 -0.04 1.68 0.44 3kzhA1 LYS 278 HE2 -0.68 -0.05 -0.08 -0.04 2.99 2.13 3kzhA1 LYS 278 HE3 -0.39 -0.01 -0.10 -0.04 2.99 2.44 3kzhA1 PHE 279 H 0.02 0.40 -0.21 -0.55 8.34 7.99 3kzhA1 PHE 279 HA -0.05 -0.01 0.35 -0.75 4.62 4.15 3kzhA1 PHE 279 HB2 -0.08 0.03 0.09 -0.04 3.15 3.16 3kzhA1 PHE 279 HB3 -0.13 0.04 0.11 -0.04 3.06 3.05 3kzhA1 PHE 279 HD2 -0.15 -0.01 -0.17 -0.04 7.28 6.90 3kzhA1 PHE 279 HE2 -0.42 -0.03 -0.07 -0.04 7.38 6.82 3kzhA1 PHE 279 HZ -0.84 -0.01 -0.01 -0.04 7.32 6.43 3kzhA1 ALA 280 H -0.07 0.58 -0.16 -0.55 8.40 8.20 3kzhA1 ALA 280 HA -0.17 0.01 0.30 -0.75 4.34 3.73 3kzhA1 ALA 280 HB3 -0.91 -0.00 -0.02 -0.04 1.41 0.44 3kzhA1 THR 282 HA 0.08 -0.15 0.12 -0.75 4.39 3.68 3kzhA1 THR 282 HB -0.21 0.21 0.13 -0.04 4.32 4.41 3kzhA1 THR 282 HG23 -0.12 0.01 0.04 -0.04 1.22 1.11 3kzhA1 SER 284 HA 0.07 -0.07 0.39 -0.75 4.49 4.12 3kzhA1 SER 284 HB2 0.26 0.09 0.09 -0.04 3.95 4.35 3kzhA1 SER 284 HB3 0.18 0.02 -0.08 -0.04 3.93 4.00 3kzhA1 ASN 285 H 0.06 0.36 -1.07 -0.55 8.53 7.33 3kzhA1 ASN 285 HA 0.03 -0.06 0.26 -0.75 4.76 4.24 3kzhA1 ASN 285 HB2 0.00 0.24 0.03 -0.04 2.88 3.11 3kzhA1 ASN 285 HB3 -0.02 -0.05 -0.06 -0.04 2.79 2.62 3kzhA1 ASN 285 HD21 0.04 -0.09 -0.07 -0.04 7.03 6.86 3kzhA1 ASN 285 HD22 -0.03 0.09 -0.05 -0.04 7.74 7.71 3kzhA1 ILE 286 H -0.01 0.58 0.28 -0.55 8.25 8.55 3kzhA1 ILE 286 HA 0.02 0.04 0.45 -0.75 4.18 3.94 3kzhA1 ILE 286 HB -0.05 0.03 0.02 -0.04 1.89 1.85 3kzhA1 ILE 286 HG12 -0.09 -0.09 -0.00 -0.04 1.49 1.26 3kzhA1 ILE 286 HG13 -0.07 0.32 0.09 -0.04 1.21 1.50 3kzhA1 ILE 286 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.62 3kzhA1 ILE 286 HD13 -0.16 0.00 -0.12 -0.04 0.88 0.56 3kzhA1 THR 287 H 0.03 0.21 -0.21 -0.55 8.28 7.76 3kzhA1 THR 287 HA 0.08 -0.01 0.33 -0.75 4.39 4.04 3kzhA1 THR 287 HB 0.04 0.07 0.07 -0.04 4.32 4.45 3kzhA1 THR 287 HG23 0.03 0.02 -0.22 -0.04 1.22 1.00 3kzhA1 ILE 288 H 0.05 0.37 -0.25 -0.55 8.25 7.87 3kzhA1 ILE 288 HA 0.04 0.29 0.52 -0.75 4.18 4.27 3kzhA1 ILE 288 HB 0.04 0.27 0.10 -0.04 1.89 2.26 3kzhA1 ILE 288 HG12 0.02 -0.15 -0.08 -0.04 1.49 1.24 3kzhA1 ILE 288 HG13 0.03 0.02 0.04 -0.04 1.21 1.26 3kzhA1 ILE 288 HG23 0.02 0.04 -0.17 -0.04 0.93 0.77 3kzhA1 ILE 288 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 3kzhA1 SER 289 H 0.07 0.33 -0.38 -0.55 8.46 7.93 3kzhA1 SER 289 HA 0.02 0.06 0.63 -0.75 4.49 4.44 3kzhA1 SER 289 HB2 0.03 -0.11 0.18 -0.04 3.95 4.01 3kzhA1 SER 289 HB3 0.03 0.11 0.15 -0.04 3.93 4.18 3kzhA1 HIS 290 H 0.11 0.41 -0.45 -0.55 8.41 7.94 3kzhA1 HIS 290 HA -0.07 0.06 0.86 -0.75 4.63 4.73 3kzhA1 HIS 290 HB2 -0.08 0.09 -0.02 -0.04 3.26 3.21 3kzhA1 HIS 290 HB3 -0.07 0.22 -0.05 -0.04 3.20 3.25 3kzhA1 HIS 290 HD2 -0.69 0.05 0.03 -0.04 6.97 6.31 3kzhA1 HIS 290 HE1 -0.12 -0.00 0.06 -0.04 7.75 7.64 3kzhA1 GLU 291 H -0.48 0.08 0.12 -0.55 8.60 7.78 3kzhA1 GLU 291 HA -0.04 0.08 0.41 -0.75 4.29 3.98 3kzhA1 GLU 291 HB2 -0.19 -0.04 0.10 -0.04 2.09 1.93 3kzhA1 GLU 291 HB3 -0.07 -0.02 -0.03 -0.04 1.99 1.84 3kzhA1 GLU 291 HG2 -0.15 0.02 -0.01 -0.04 2.34 2.15 3kzhA1 GLU 291 HG3 -0.13 -0.02 0.01 -0.04 2.34 2.17 3kzhA1 GLU 292 H 0.52 -0.01 -0.13 -0.55 8.60 8.44 3kzhA1 GLU 292 HA 0.07 0.07 0.63 -0.75 4.29 4.30 3kzhA1 GLU 292 HB2 0.04 0.12 0.02 -0.04 2.09 2.22 3kzhA1 GLU 292 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 3kzhA1 GLU 292 HG2 0.17 -0.08 0.00 -0.04 2.34 2.39 3kzhA1 GLU 292 HG3 0.08 0.05 0.04 -0.04 2.34 2.47 3kzhA1 THR 293 H 0.04 0.04 0.10 -0.55 8.28 7.91 3kzhA1 THR 293 HA 0.03 0.36 0.39 -0.75 4.39 4.41 3kzhA1 THR 293 HB 0.02 -0.05 -0.02 -0.04 4.32 4.23 3kzhA1 THR 293 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 3kzhA1 ILE 294 H -0.01 0.08 -0.28 -0.55 8.25 7.49 3kzhA1 ILE 294 HA -0.00 0.17 0.62 -0.75 4.18 4.21 3kzhA1 ILE 294 HB 0.02 -0.10 -0.04 -0.04 1.89 1.73 3kzhA1 ILE 294 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.49 3kzhA1 ILE 294 HG13 -0.00 0.16 -0.22 -0.04 1.21 1.11 3kzhA1 ILE 294 HG23 0.02 0.03 -0.27 -0.04 0.93 0.67 3kzhA1 ILE 294 HD13 0.02 -0.04 -0.09 -0.04 0.88 0.73 3kzhA1 HIS 295 H 0.03 0.18 -0.02 -0.55 8.41 8.05 3kzhA1 HIS 295 HA -0.52 0.06 0.50 -0.75 4.63 3.92 3kzhA1 HIS 295 HB2 -0.09 0.08 -0.09 -0.04 3.26 3.12 3kzhA1 HIS 295 HB3 -0.09 0.03 0.01 -0.04 3.20 3.11 3kzhA1 HIS 295 HD2 0.05 0.23 -0.05 -0.04 6.97 7.15 3kzhA1 HIS 295 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 3kzhA1 PRO 296 HA 0.03 0.10 0.33 -0.51 4.44 4.39 3kzhA1 PRO 296 HB2 0.03 -0.01 0.02 -0.04 2.28 2.27 3kzhA1 PRO 296 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 3kzhA1 PRO 296 HG2 -0.09 -0.02 0.09 -0.04 2.03 1.97 3kzhA1 PRO 296 HG3 -0.10 0.06 0.10 -0.04 2.03 2.06 3kzhA1 PRO 296 HD2 -0.65 0.04 0.19 -0.04 3.68 3.22 3kzhA1 PRO 296 HD3 -0.80 0.21 0.34 -0.04 3.65 3.36 3kzhA1 ASP 297 H 0.46 0.03 -0.38 -0.55 8.40 7.96 3kzhA1 ASP 297 HA 0.03 0.24 0.62 -0.75 4.63 4.77 3kzhA1 ASP 297 HB2 -0.06 0.01 0.03 -0.04 2.71 2.65 3kzhA1 ASP 297 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 3kzhA1 ALA 299 HA -0.02 0.35 0.21 -0.75 4.34 4.12 3kzhA1 ALA 299 HB3 -0.02 -0.06 0.06 -0.04 1.41 1.36 3kzhA1 LEU 300 H 0.00 0.28 0.21 -0.55 8.37 8.31 3kzhA1 LEU 300 HA -0.01 0.10 0.44 -0.75 4.35 4.13 3kzhA1 LEU 300 HB2 0.06 0.22 0.15 -0.04 1.64 2.02 3kzhA1 LEU 300 HB3 0.04 -0.10 0.17 -0.04 1.64 1.71 3kzhA1 LEU 300 HG 0.07 -0.11 -0.13 -0.04 1.64 1.43 3kzhA1 LEU 300 HD13 0.07 0.03 0.07 -0.04 0.93 1.06 3kzhA1 LEU 300 HD23 0.12 0.02 0.01 -0.04 0.89 1.00 3kzhA1 ASP 301 H -0.01 0.13 -0.07 -0.55 8.40 7.91 3kzhA1 ASP 301 HA -0.00 0.04 0.31 -0.75 4.63 4.22 3kzhA1 ASP 301 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.66 3kzhA1 ASP 301 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 3kzhA1 THR 302 H -0.06 0.28 -0.26 -0.55 8.28 7.69 3kzhA1 THR 302 HA -0.07 -0.02 0.35 -0.75 4.39 3.89 3kzhA1 THR 302 HB -0.13 -0.10 -0.01 -0.04 4.32 4.05 3kzhA1 THR 302 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.10 3kzhA1 VAL 303 H -0.14 0.51 -0.17 -0.55 8.24 7.89 3kzhA1 VAL 303 HA -0.23 0.03 0.43 -0.75 4.13 3.61 3kzhA1 VAL 303 HB -0.36 0.09 0.17 -0.04 2.12 1.97 3kzhA1 VAL 303 HG13 -1.07 -0.02 -0.05 -0.04 0.97 -0.21 3kzhA1 VAL 303 HG23 -0.25 0.09 -0.03 -0.04 0.95 0.72 3kzhA1 LEU 304 H -0.09 0.62 0.00 -0.55 8.37 8.35 3kzhA1 LEU 304 HA -0.02 0.05 0.38 -0.75 4.35 4.01 3kzhA1 LEU 304 HB2 0.01 0.07 0.11 -0.04 1.64 1.79 3kzhA1 LEU 304 HB3 0.04 -0.08 0.02 -0.04 1.64 1.58 3kzhA1 LEU 304 HG 0.11 0.17 0.05 -0.04 1.64 1.92 3kzhA1 LEU 304 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.90 3kzhA1 LEU 304 HD23 0.21 -0.00 -0.02 -0.04 0.89 1.03 3kzhA1 ALA 305 H -0.05 0.48 -0.23 -0.55 8.40 8.06 3kzhA1 ALA 305 HA -0.01 -0.01 0.44 -0.75 4.34 4.00 3kzhA1 ALA 305 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 3kzhA1 LYS 306 H -0.07 0.49 -0.20 -0.55 8.42 8.08 3kzhA1 LYS 306 HA -0.06 0.00 0.53 -0.75 4.32 4.04 3kzhA1 LYS 306 HB2 -0.09 0.10 0.14 -0.04 1.87 1.98 3kzhA1 LYS 306 HB3 -0.09 0.12 0.07 -0.04 1.79 1.86 3kzhA1 LYS 306 HG2 -0.09 -0.05 0.05 -0.04 1.46 1.33 3kzhA1 LYS 306 HG3 -0.07 -0.06 0.01 -0.04 1.46 1.30 3kzhA1 LYS 306 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.55 3kzhA1 LYS 306 HD3 -0.08 0.06 -0.07 -0.04 1.68 1.55 3kzhA1 LYS 306 HE2 -0.06 -0.03 -0.12 -0.04 2.99 2.73 3kzhA1 LYS 306 HE3 -0.11 -0.02 -0.06 -0.04 2.99 2.77 3kzhA1 LEU 307 H -0.03 0.41 -0.19 -0.55 8.37 8.02 3kzhA1 LEU 307 HA 0.20 0.06 0.39 -0.75 4.35 4.24 3kzhA1 LEU 307 HB2 0.01 0.11 0.06 -0.04 1.64 1.79 3kzhA1 LEU 307 HB3 0.04 0.06 0.15 -0.04 1.64 1.85 3kzhA1 LEU 307 HG 0.17 -0.04 -0.23 -0.04 1.64 1.50 3kzhA1 LEU 307 HD13 0.26 0.01 -0.13 -0.04 0.93 1.03 3kzhA1 LEU 307 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.90 3kzhA1 GLU 308 H 0.03 0.34 -0.27 -0.55 8.60 8.16 3kzhA1 GLU 308 HA 0.09 0.03 0.44 -0.75 4.29 4.10 3kzhA1 GLU 308 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 3kzhA1 GLU 308 HB3 0.02 0.08 0.10 -0.04 1.99 2.14 3kzhA1 GLU 308 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 3kzhA1 GLU 308 HG3 0.04 -0.04 0.04 -0.04 2.34 2.35 3kzhA1 LYS 309 H -0.01 0.27 -0.27 -0.55 8.42 7.85 3kzhA1 LYS 309 HA -0.03 0.01 0.40 -0.75 4.32 3.94 3kzhA1 LYS 309 HB2 -0.05 0.15 0.17 -0.04 1.87 2.10 3kzhA1 LYS 309 HB3 -0.06 -0.07 0.10 -0.04 1.79 1.72 3kzhA1 LYS 309 HG2 -0.03 -0.09 0.05 -0.04 1.46 1.35 3kzhA1 LYS 309 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.34 3kzhA1 LYS 309 HD2 -0.02 -0.10 0.01 -0.04 1.69 1.54 3kzhA1 LYS 309 HD3 -0.03 0.34 0.06 -0.04 1.68 2.01 3kzhA1 LYS 309 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 3kzhA1 LYS 309 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.84 3kzhA1 THR 310 H -0.07 0.28 -0.65 -0.55 8.28 7.29 3kzhA1 THR 310 HA -0.30 0.06 0.81 -0.75 4.39 4.20 3kzhA1 THR 310 HB -0.56 0.09 0.05 -0.04 4.32 3.86 3kzhA1 THR 310 HG23 -1.36 -0.03 -0.14 -0.04 1.22 -0.35 3kzhA1 THR 311 H -0.34 0.15 0.18 -0.55 8.28 7.72 3kzhA1 THR 311 HA -0.11 0.13 0.78 -0.75 4.39 4.44 3kzhA1 THR 311 HB -0.13 -0.07 0.14 -0.04 4.32 4.22 3kzhA1 THR 311 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 3kzhA1 TRP 312 H 0.17 0.17 0.16 -0.55 7.97 7.92 3kzhA1 TRP 312 HA 0.02 0.25 1.08 -0.75 4.62 5.22 3kzhA1 TRP 312 HB2 0.03 -0.07 -0.02 -0.04 3.23 3.12 3kzhA1 TRP 312 HB3 0.04 0.04 -0.05 -0.04 3.23 3.21 3kzhA1 TRP 312 HD1 0.01 -0.04 -0.00 -0.04 7.22 7.16 3kzhA1 TRP 312 HE1 0.00 0.19 -0.00 -0.04 10.20 10.35 3kzhA1 TRP 312 HE3 0.05 0.04 -0.36 -0.04 7.59 7.28 3kzhA1 TRP 312 HZ2 -0.02 0.06 -0.02 -0.04 7.44 7.42 3kzhA1 TRP 312 HZ3 0.05 -0.05 -0.20 -0.04 7.13 6.89 3kzhA1 TRP 312 HH2 -0.00 0.29 0.02 -0.04 7.19 7.46 3kzhA1 GLU 313 H 0.28 0.74 0.28 -0.55 8.60 9.36 3kzhA1 GLU 313 HA 0.12 0.09 0.80 -0.75 4.29 4.54 3kzhA1 GLU 313 HB2 0.13 0.01 0.13 -0.04 2.09 2.32 3kzhA1 GLU 313 HB3 0.10 -0.01 0.02 -0.04 1.99 2.06 3kzhA1 GLU 313 HG2 0.07 0.01 0.00 -0.04 2.34 2.37 3kzhA1 GLU 313 HG3 0.07 0.00 -0.18 -0.04 2.34 2.19 3kzhA1 GLU 314 H 0.10 0.20 0.12 -0.55 8.60 8.47 3kzhA1 GLU 314 HA 0.08 0.28 1.07 -0.75 4.29 4.97 3kzhA1 GLU 314 HB2 0.05 -0.03 0.04 -0.04 2.09 2.11 3kzhA1 GLU 314 HB3 0.03 0.00 -0.01 -0.04 1.99 1.96 3kzhA1 GLU 314 HG2 0.03 0.06 -0.09 -0.04 2.34 2.30 3kzhA1 GLU 314 HG3 0.15 -0.05 -0.35 -0.04 2.34 2.05 3kzhA1 GLU 315 H -0.03 0.50 0.32 -0.55 8.60 8.85 3kzhA1 GLU 315 HA -0.11 0.10 0.79 -0.75 4.29 4.32 3kzhA1 GLU 315 HB2 -0.09 0.03 0.14 -0.04 2.09 2.14 3kzhA1 GLU 315 HB3 -0.30 -0.03 0.00 -0.04 1.99 1.62 3kzhA1 GLU 315 HG2 0.02 0.00 -0.01 -0.04 2.34 2.32 3kzhA1 GLU 315 HG3 0.04 0.02 -0.47 -0.04 2.34 1.88 3kzhA1 LYS 316 H -0.25 0.22 0.17 -0.55 8.42 8.00 3kzhA1 LYS 316 HA -0.39 0.24 1.15 -0.75 4.32 4.57 3kzhA1 LYS 316 HB2 -0.10 -0.05 0.11 -0.04 1.87 1.79 3kzhA1 LYS 316 HB3 -0.09 0.09 0.03 -0.04 1.79 1.78 3kzhA1 LYS 316 HG2 -0.03 0.07 -0.10 -0.04 1.46 1.36 3kzhA1 LYS 316 HG3 -0.05 -0.05 -0.17 -0.04 1.46 1.14 3kzhA1 LYS 316 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 3kzhA1 LYS 316 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 3kzhA1 LYS 316 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3kzhA1 LYS 316 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 3kzhA1 TYR 317 H -0.28 0.57 0.20 -0.55 8.29 8.23 3kzhA1 TYR 317 HA 0.00 0.08 0.94 -0.75 4.56 4.83 3kzhA1 TYR 317 HB2 0.00 0.08 -0.04 -0.04 3.06 3.06 3kzhA1 TYR 317 HB3 0.02 -0.02 0.04 -0.04 2.98 2.98 3kzhA1 TYR 317 HD2 -0.00 0.04 -0.17 -0.04 7.15 6.99 3kzhA1 TYR 317 HE2 0.10 0.02 -0.19 -0.04 6.85 6.74 3kzhA1 ASP 318 H 0.11 0.02 0.11 -0.55 8.40 8.10 3kzhA1 ASP 318 HA 0.05 0.25 0.71 -0.75 4.63 4.89 3kzhA1 ASP 318 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 3kzhA1 ASP 318 HB3 0.04 -0.02 0.10 -0.04 2.70 2.78 3kzhA1 LEU 319 H 0.03 0.05 0.05 -0.55 8.37 7.96 3kzhA1 LEU 319 HA 0.03 0.05 0.19 -0.75 4.35 3.86