============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 4 0.900 90.852 14.555 32.589 -99.200 -91.000 TYR 26 0.840 96.901 -8.965 12.505 -99.200 -91.000 TRP 37 1.040 87.667 -1.589 9.276 -99.200 -91.000 TRP6 37 1.020 89.231 -1.722 11.016 -99.200 -91.000 HIS 38 0.900 93.980 -0.176 7.501 -99.200 -91.000 HIS 41 0.900 91.317 0.832 14.617 -99.200 -91.000 TYR 42 0.840 95.035 3.495 13.349 -99.200 -91.000 HIS 69 0.900 95.494 -9.707 3.966 -99.200 -91.000 TRP 74 1.040 107.453 -1.651 0.431 -99.200 -91.000 TRP6 74 1.020 105.965 -2.950 1.749 -99.200 -91.000 HIS 102 0.900 112.737 -6.558 8.975 -99.200 -91.000 TYR 111 0.840 103.817 -14.247 -0.257 -99.200 -91.000 TYR 126 0.840 106.633 -17.745 14.323 -99.200 -91.000 PHE 144 1.000 113.815 -0.324 11.427 -99.200 -91.000 TYR 156 0.840 102.283 8.584 10.417 -99.200 -91.000 HIS 162 0.900 107.326 -3.744 17.896 -99.200 -91.000 HIS 165 0.900 105.127 -6.461 21.740 -99.200 -91.000 TYR 167 0.840 107.043 -8.846 16.006 -99.200 -91.000 HIS 170 0.900 112.584 -9.250 22.318 -99.200 -91.000 PHE 172 1.000 120.589 -8.256 14.486 -99.200 -91.000 TYR 184 0.840 125.913 -5.263 13.205 -99.200 -91.000 PHE 194 1.000 119.079 -3.982 13.181 -99.200 -91.000 TRP 206 1.040 111.359 12.029 13.967 -99.200 -91.000 TRP6 206 1.020 109.342 11.706 12.761 -99.200 -91.000 PHE 213 1.000 106.750 8.426 22.319 -99.200 -91.000 TYR 221 0.840 107.905 -12.285 31.179 -99.200 -91.000 TYR 234 0.840 120.577 -4.551 25.462 -99.200 -91.000 TYR 260 0.840 100.308 -9.297 37.506 -99.200 -91.000 TYR 263 0.840 101.100 -8.305 31.407 -99.200 -91.000 TYR 267 0.840 109.005 -6.311 33.494 -99.200 -91.000 TYR 314 0.840 83.180 8.177 20.824 -99.200 -91.000 TRP 315 1.040 89.095 4.041 29.397 -99.200 -91.000 TRP6 315 1.020 90.639 5.584 30.355 -99.200 -91.000 HIS 318 0.900 82.786 6.672 27.849 -99.200 -91.000 TYR 320 0.840 87.756 14.912 28.128 -99.200 -91.000 TRP 326 1.040 81.898 14.860 26.754 -99.200 -91.000 TRP6 326 1.020 80.983 12.844 25.921 -99.200 -91.000 TYR 330 0.840 79.831 12.821 18.795 -99.200 -91.000 PHE 334 1.000 79.303 16.386 31.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3krzA1 SER 2 HA -0.03 -0.04 0.22 -0.75 4.49 3.89 3krzA1 SER 2 HB2 -0.17 0.12 0.07 -0.04 3.95 3.92 3krzA1 SER 2 HB3 -0.94 0.03 0.01 -0.04 3.93 2.99 3krzA1 ILE 3 H -0.02 0.13 0.10 -0.55 8.25 7.91 3krzA1 ILE 3 HA 0.02 0.15 0.55 -0.75 4.18 4.14 3krzA1 ILE 3 HB 0.01 0.02 0.13 -0.04 1.89 2.01 3krzA1 ILE 3 HG12 0.02 0.02 -0.04 -0.04 1.49 1.45 3krzA1 ILE 3 HG13 0.02 0.04 0.09 -0.04 1.21 1.32 3krzA1 ILE 3 HG23 0.01 -0.00 -0.02 -0.04 0.93 0.87 3krzA1 ILE 3 HD13 0.02 -0.00 -0.15 -0.04 0.88 0.70 3krzA1 LEU 4 H -0.11 0.03 -0.31 -0.55 8.37 7.43 3krzA1 LEU 4 HA 0.03 0.06 0.36 -0.75 4.35 4.04 3krzA1 LEU 4 HB2 -0.32 0.08 -0.07 -0.04 1.64 1.29 3krzA1 LEU 4 HB3 0.05 -0.00 -0.08 -0.04 1.64 1.57 3krzA1 LEU 4 HG 0.01 -0.06 -0.06 -0.04 1.64 1.50 3krzA1 LEU 4 HD13 0.10 0.01 -0.04 -0.04 0.93 0.96 3krzA1 LEU 4 HD23 0.16 -0.02 -0.13 -0.04 0.89 0.86 3krzA1 HIS 5 H -0.07 0.50 -0.52 -0.55 8.41 7.77 3krzA1 HIS 5 HA 0.11 0.08 0.59 -0.75 4.63 4.66 3krzA1 HIS 5 HB2 0.08 0.18 0.08 -0.04 3.26 3.57 3krzA1 HIS 5 HB3 0.11 0.00 0.15 -0.04 3.20 3.42 3krzA1 HIS 5 HD2 0.16 0.00 -0.20 -0.04 6.97 6.89 3krzA1 HIS 5 HE1 0.14 0.17 -0.02 -0.04 7.75 7.99 3krzA1 MET 6 H 0.09 0.24 -0.40 -0.55 8.47 7.86 3krzA1 MET 6 HA 0.08 0.00 0.53 -0.75 4.52 4.38 3krzA1 MET 6 HB2 0.05 0.00 0.11 -0.04 2.15 2.27 3krzA1 MET 6 HB3 0.04 0.00 0.04 -0.04 2.03 2.07 3krzA1 MET 6 HG2 0.06 -0.03 0.08 -0.04 2.63 2.70 3krzA1 MET 6 HG3 0.04 0.00 0.06 -0.04 2.56 2.62 3krzA1 MET 6 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 3krzA1 PRO 7 HA 0.05 0.18 0.30 -0.51 4.44 4.47 3krzA1 PRO 7 HB2 0.03 -0.09 -0.12 -0.04 2.28 2.06 3krzA1 PRO 7 HB3 0.03 0.06 0.01 -0.04 2.02 2.09 3krzA1 PRO 7 HG2 0.03 -0.05 0.06 -0.04 2.03 2.02 3krzA1 PRO 7 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 3krzA1 PRO 7 HD2 0.04 -0.01 0.21 -0.04 3.68 3.88 3krzA1 PRO 7 HD3 0.06 0.28 0.31 -0.04 3.65 4.26 3krzA1 LEU 8 H 0.05 0.64 0.21 -0.55 8.37 8.72 3krzA1 LEU 8 HA 0.04 0.12 0.74 -0.75 4.35 4.49 3krzA1 LEU 8 HB2 0.04 0.11 -0.13 -0.04 1.64 1.62 3krzA1 LEU 8 HB3 0.06 -0.06 0.06 -0.04 1.64 1.65 3krzA1 LEU 8 HG 0.05 0.02 -0.37 -0.04 1.64 1.30 3krzA1 LEU 8 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3krzA1 LEU 8 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.70 3krzA1 LYS 9 H 0.03 0.17 0.06 -0.55 8.42 8.13 3krzA1 LYS 9 HA 0.04 0.25 0.95 -0.75 4.32 4.80 3krzA1 LYS 9 HB2 0.02 -0.05 -0.02 -0.04 1.87 1.78 3krzA1 LYS 9 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 3krzA1 LYS 9 HG2 0.03 0.18 -0.24 -0.04 1.46 1.38 3krzA1 LYS 9 HG3 0.02 -0.01 -0.27 -0.04 1.46 1.16 3krzA1 LYS 9 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.51 3krzA1 LYS 9 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.52 3krzA1 LYS 9 HE2 0.01 0.32 -0.05 -0.04 2.99 3.24 3krzA1 LYS 9 HE3 0.01 -0.03 -0.15 -0.04 2.99 2.78 3krzA1 ILE 10 H 0.06 0.81 0.24 -0.55 8.25 8.81 3krzA1 ILE 10 HA 0.06 0.11 0.78 -0.75 4.18 4.38 3krzA1 ILE 10 HB 0.15 -0.02 0.06 -0.04 1.89 2.04 3krzA1 ILE 10 HG12 0.07 0.08 -0.18 -0.04 1.49 1.42 3krzA1 ILE 10 HG13 0.10 0.00 -0.54 -0.04 1.21 0.73 3krzA1 ILE 10 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 3krzA1 ILE 10 HD13 0.20 -0.03 -0.19 -0.04 0.88 0.82 3krzA1 LYS 11 H 0.05 0.12 0.03 -0.55 8.42 8.06 3krzA1 LYS 11 HA 0.03 0.02 0.29 -0.75 4.32 3.91 3krzA1 LYS 11 HB2 0.06 0.17 0.03 -0.04 1.87 2.09 3krzA1 LYS 11 HB3 0.03 0.01 0.13 -0.04 1.79 1.91 3krzA1 LYS 11 HG2 0.08 -0.14 -0.24 -0.04 1.46 1.12 3krzA1 LYS 11 HG3 0.09 0.08 -0.43 -0.04 1.46 1.16 3krzA1 LYS 11 HD2 0.04 0.09 0.04 -0.04 1.69 1.81 3krzA1 LYS 11 HD3 0.04 -0.07 0.02 -0.04 1.68 1.63 3krzA1 LYS 11 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 3krzA1 LYS 11 HE3 0.06 -0.07 -0.08 -0.04 2.99 2.87 3krzA1 ASP 12 H 0.01 0.56 0.30 -0.55 8.40 8.72 3krzA1 ASP 12 HA 0.00 0.10 0.65 -0.75 4.63 4.63 3krzA1 ASP 12 HB2 -0.03 0.19 0.19 -0.04 2.71 3.02 3krzA1 ASP 12 HB3 -0.02 -0.05 0.20 -0.04 2.70 2.79 3krzA1 ILE 13 H 0.03 0.55 -0.28 -0.55 8.25 8.00 3krzA1 ILE 13 HA 0.01 0.12 0.82 -0.75 4.18 4.38 3krzA1 ILE 13 HB 0.05 0.09 0.17 -0.04 1.89 2.17 3krzA1 ILE 13 HG12 0.02 0.01 0.07 -0.04 1.49 1.55 3krzA1 ILE 13 HG13 0.04 0.10 0.08 -0.04 1.21 1.39 3krzA1 ILE 13 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 3krzA1 ILE 13 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.81 3krzA1 THR 14 H 0.02 0.22 0.13 -0.55 8.28 8.10 3krzA1 THR 14 HA 0.04 0.18 0.97 -0.75 4.39 4.83 3krzA1 THR 14 HB 0.01 -0.01 0.08 -0.04 4.32 4.37 3krzA1 THR 14 HG23 0.02 -0.01 -0.29 -0.04 1.22 0.90 3krzA1 ILE 15 H 0.05 0.75 0.24 -0.55 8.25 8.74 3krzA1 ILE 15 HA 0.04 0.13 0.74 -0.75 4.18 4.34 3krzA1 ILE 15 HB 0.07 0.01 0.16 -0.04 1.89 2.08 3krzA1 ILE 15 HG12 0.07 -0.03 -0.12 -0.04 1.49 1.37 3krzA1 ILE 15 HG13 0.08 0.07 -0.06 -0.04 1.21 1.26 3krzA1 ILE 15 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.83 3krzA1 ILE 15 HD13 0.16 -0.03 -0.14 -0.04 0.88 0.84 3krzA1 LYS 16 H 0.04 0.22 0.22 -0.55 8.42 8.35 3krzA1 LYS 16 HA 0.04 0.05 0.30 -0.75 4.32 3.95 3krzA1 LYS 16 HB2 0.03 -0.01 0.13 -0.04 1.87 1.97 3krzA1 LYS 16 HB3 0.02 0.05 0.13 -0.04 1.79 1.95 3krzA1 LYS 16 HG2 0.05 -0.09 0.12 -0.04 1.46 1.49 3krzA1 LYS 16 HG3 0.07 -0.02 -0.21 -0.04 1.46 1.26 3krzA1 LYS 16 HD2 0.02 -0.07 0.02 -0.04 1.69 1.61 3krzA1 LYS 16 HD3 0.01 0.11 0.11 -0.04 1.68 1.87 3krzA1 LYS 16 HE2 0.02 0.10 -0.11 -0.04 2.99 2.97 3krzA1 LYS 16 HE3 0.06 0.01 -0.14 -0.04 2.99 2.87 3krzA1 ASN 17 H 0.07 0.09 -0.16 -0.55 8.53 7.98 3krzA1 ASN 17 HA 0.11 0.28 0.16 -0.75 4.76 4.56 3krzA1 ASN 17 HB2 0.20 0.12 0.23 -0.04 2.88 3.38 3krzA1 ASN 17 HB3 0.18 0.18 -0.10 -0.04 2.79 3.00 3krzA1 ASN 17 HD21 0.09 0.40 0.04 -0.04 7.03 7.53 3krzA1 ASN 17 HD22 0.17 0.06 -0.09 -0.04 7.74 7.83 3krzA1 ARG 18 H 0.10 0.63 0.26 -0.55 8.46 8.90 3krzA1 ARG 18 HA 0.05 0.22 0.56 -0.75 4.34 4.42 3krzA1 ARG 18 HB2 0.06 -0.11 0.15 -0.04 1.90 1.96 3krzA1 ARG 18 HB3 0.03 -0.09 0.22 -0.04 1.80 1.92 3krzA1 ARG 18 HG2 0.06 0.12 -0.01 -0.04 1.67 1.80 3krzA1 ARG 18 HG3 0.04 -0.05 0.02 -0.04 1.67 1.63 3krzA1 ARG 18 HD2 0.03 0.15 0.04 -0.04 3.22 3.40 3krzA1 ARG 18 HD3 0.05 -0.02 -0.41 -0.04 3.22 2.80 3krzA1 ILE 19 H 0.07 0.15 -0.28 -0.55 8.25 7.64 3krzA1 ILE 19 HA -0.02 0.27 0.97 -0.75 4.18 4.65 3krzA1 ILE 19 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 3krzA1 ILE 19 HG12 0.16 0.02 -0.08 -0.04 1.49 1.55 3krzA1 ILE 19 HG13 0.30 0.02 -0.09 -0.04 1.21 1.40 3krzA1 ILE 19 HG23 -0.14 -0.01 -0.20 -0.04 0.93 0.53 3krzA1 ILE 19 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.68 3krzA1 MET 20 H -0.03 0.57 0.32 -0.55 8.47 8.78 3krzA1 MET 20 HA 0.02 0.31 0.98 -0.75 4.52 5.08 3krzA1 MET 20 HB2 0.07 0.04 -0.14 -0.04 2.15 2.08 3krzA1 MET 20 HB3 0.02 -0.12 -0.08 -0.04 2.03 1.81 3krzA1 MET 20 HG2 0.03 -0.13 -0.61 -0.04 2.63 1.89 3krzA1 MET 20 HG3 0.05 0.21 -0.15 -0.04 2.56 2.63 3krzA1 MET 20 HE3 0.05 -0.04 -0.24 -0.04 2.10 1.82 3krzA1 MET 21 H 0.01 0.62 0.26 -0.55 8.47 8.81 3krzA1 MET 21 HA -0.03 0.15 0.90 -0.75 4.52 4.79 3krzA1 MET 21 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 3krzA1 MET 21 HB3 0.05 -0.13 0.23 -0.04 2.03 2.13 3krzA1 MET 21 HG2 0.10 0.13 -0.22 -0.04 2.63 2.60 3krzA1 MET 21 HG3 0.03 0.01 0.05 -0.04 2.56 2.60 3krzA1 MET 21 HE3 -0.09 -0.00 -0.09 -0.04 2.10 1.88 3krzA1 SER 22 H -0.00 0.48 0.09 -0.55 8.46 8.49 3krzA1 SER 22 HA 0.03 0.04 0.24 -0.75 4.49 4.05 3krzA1 SER 22 HB2 0.01 -0.12 -0.33 -0.04 3.95 3.47 3krzA1 SER 22 HB3 0.04 -0.07 -0.20 -0.04 3.93 3.66 3krzA1 PRO 23 HA 0.10 0.30 0.23 -0.51 4.44 4.56 3krzA1 PRO 23 HB2 0.01 -0.18 -0.15 -0.04 2.28 1.92 3krzA1 PRO 23 HB3 -0.01 0.27 -0.30 -0.04 2.02 1.94 3krzA1 PRO 23 HG2 -0.02 -0.06 -0.02 -0.04 2.03 1.88 3krzA1 PRO 23 HG3 -0.08 0.02 -0.10 -0.04 2.03 1.83 3krzA1 PRO 23 HD2 0.02 -0.02 0.06 -0.04 3.68 3.69 3krzA1 PRO 23 HD3 0.01 0.18 0.02 -0.04 3.65 3.82 3krzA1 MET 24 H 0.18 0.23 0.09 -0.55 8.47 8.42 3krzA1 MET 24 HA 0.09 0.06 0.73 -0.75 4.52 4.65 3krzA1 MET 24 HB2 0.15 0.05 0.05 -0.04 2.15 2.36 3krzA1 MET 24 HB3 0.10 0.06 -0.05 -0.04 2.03 2.09 3krzA1 MET 24 HG2 0.10 -0.05 -0.07 -0.04 2.63 2.57 3krzA1 MET 24 HG3 0.10 0.16 -0.68 -0.04 2.56 2.09 3krzA1 MET 24 HE3 0.10 0.10 -0.04 -0.04 2.10 2.21 3krzA1 CYS 25 H 0.00 0.13 0.07 -0.55 8.50 8.15 3krzA1 CYS 25 HA -0.12 -0.02 0.52 -0.75 4.58 4.20 3krzA1 CYS 25 HB2 -0.35 0.07 0.12 -0.04 2.97 2.76 3krzA1 CYS 25 HB3 -1.13 -0.05 -0.01 -0.04 2.97 1.73 3krzA1 MET 26 H -0.14 0.02 0.24 -0.55 8.47 8.04 3krzA1 MET 26 HA -0.14 0.28 0.79 -0.75 4.52 4.70 3krzA1 MET 26 HB2 0.03 -0.11 0.08 -0.04 2.15 2.12 3krzA1 MET 26 HB3 -0.30 0.04 0.06 -0.04 2.03 1.79 3krzA1 MET 26 HG2 -0.06 0.18 -0.09 -0.04 2.63 2.62 3krzA1 MET 26 HG3 -0.25 -0.02 -0.01 -0.04 2.56 2.24 3krzA1 MET 26 HE3 0.04 0.07 -0.16 -0.04 2.10 2.01 3krzA1 TYR 27 H -0.42 -0.07 0.02 -0.55 8.29 7.27 3krzA1 TYR 27 HA 0.08 -0.00 0.19 -0.75 4.56 4.08 3krzA1 TYR 27 HB2 -0.07 0.18 -0.11 -0.04 3.06 3.02 3krzA1 TYR 27 HB3 0.03 -0.02 0.08 -0.04 2.98 3.03 3krzA1 TYR 27 HD2 0.01 0.01 -0.22 -0.04 7.15 6.92 3krzA1 TYR 27 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 3krzA1 SER 28 H 0.10 -0.09 -0.13 -0.55 8.46 7.79 3krzA1 SER 28 HA -0.17 0.26 0.90 -0.75 4.49 4.73 3krzA1 SER 28 HB2 -0.41 -0.13 -0.11 -0.04 3.95 3.26 3krzA1 SER 28 HB3 -0.42 -0.09 0.07 -0.04 3.93 3.44 3krzA1 ALA 29 H 0.21 0.35 0.06 -0.55 8.40 8.47 3krzA1 ALA 29 HA 0.23 0.12 0.53 -0.75 4.34 4.47 3krzA1 ALA 29 HB3 0.06 -0.06 -0.46 -0.04 1.41 0.92 3krzA1 SER 30 H 0.10 0.24 0.14 -0.55 8.46 8.40 3krzA1 SER 30 HA 0.17 0.17 0.63 -0.75 4.49 4.71 3krzA1 SER 30 HB2 0.08 -0.01 0.17 -0.04 3.95 4.14 3krzA1 SER 30 HB3 0.07 0.13 0.14 -0.04 3.93 4.23 3krzA1 THR 31 H 0.11 0.15 0.17 -0.55 8.28 8.15 3krzA1 THR 31 HA 0.04 0.47 0.65 -0.75 4.39 4.79 3krzA1 THR 31 HB 0.09 -0.01 0.13 -0.04 4.32 4.48 3krzA1 THR 31 HG23 0.01 0.01 0.09 -0.04 1.22 1.28 3krzA1 ASP 32 H 0.07 -0.01 -0.33 -0.55 8.40 7.58 3krzA1 ASP 32 HA 0.16 0.21 0.73 -0.75 4.63 4.97 3krzA1 ASP 32 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 3krzA1 ASP 32 HB3 -0.01 0.00 0.07 -0.04 2.70 2.72 3krzA1 GLY 33 H 0.06 0.54 -0.51 -0.55 8.43 7.97 3krzA1 GLY 33 HA2 0.00 0.39 0.24 -0.51 4.01 4.13 3krzA1 GLY 33 HA3 -0.22 -0.02 0.34 -0.51 4.01 3.59 3krzA1 MET 34 H -0.04 -0.05 -0.21 -0.55 8.47 7.62 3krzA1 MET 34 HA -0.12 0.19 0.63 -0.75 4.52 4.47 3krzA1 MET 34 HB2 -0.01 -0.11 0.04 -0.04 2.15 2.04 3krzA1 MET 34 HB3 -0.03 0.16 0.02 -0.04 2.03 2.13 3krzA1 MET 34 HG2 -0.09 -0.04 -0.31 -0.04 2.63 2.15 3krzA1 MET 34 HG3 -0.03 -0.01 -0.07 -0.04 2.56 2.40 3krzA1 MET 34 HE3 -0.04 0.04 -0.06 -0.04 2.10 2.00 3krzA1 PRO 35 HA -0.37 0.02 0.53 -0.51 4.44 4.11 3krzA1 PRO 35 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 3krzA1 PRO 35 HB3 -0.24 0.01 0.08 -0.04 2.02 1.83 3krzA1 PRO 35 HG2 -0.01 0.05 -0.14 -0.04 2.03 1.89 3krzA1 PRO 35 HG3 -0.04 0.08 -0.11 -0.04 2.03 1.91 3krzA1 PRO 35 HD2 -0.07 0.07 0.26 -0.04 3.68 3.90 3krzA1 PRO 35 HD3 -0.11 0.24 0.27 -0.04 3.65 4.00 3krzA1 ASN 36 H 0.74 0.02 0.18 -0.55 8.53 8.93 3krzA1 ASN 36 HA 0.13 0.29 0.68 -0.75 4.76 5.11 3krzA1 ASN 36 HB2 0.14 -0.12 0.23 -0.04 2.88 3.09 3krzA1 ASN 36 HB3 0.14 0.16 -0.01 -0.04 2.79 3.03 3krzA1 ASN 36 HD21 0.17 0.47 0.09 -0.04 7.03 7.72 3krzA1 ASN 36 HD22 0.17 -0.00 -0.05 -0.04 7.74 7.82 3krzA1 ASP 37 H 0.13 0.25 0.16 -0.55 8.40 8.39 3krzA1 ASP 37 HA 0.09 0.10 0.38 -0.75 4.63 4.45 3krzA1 ASP 37 HB2 0.09 0.01 0.13 -0.04 2.71 2.90 3krzA1 ASP 37 HB3 0.05 0.06 0.05 -0.04 2.70 2.83 3krzA1 TRP 38 H 0.27 0.07 -0.28 -0.55 7.97 7.49 3krzA1 TRP 38 HA -0.03 0.14 0.47 -0.75 4.62 4.44 3krzA1 TRP 38 HB2 -0.07 0.03 0.09 -0.04 3.23 3.23 3krzA1 TRP 38 HB3 -0.24 -0.01 0.04 -0.04 3.23 2.98 3krzA1 TRP 38 HD1 -0.05 0.00 0.02 -0.04 7.22 7.15 3krzA1 TRP 38 HE1 -0.05 0.04 0.00 -0.04 10.20 10.15 3krzA1 TRP 38 HE3 -0.60 -0.07 -0.38 -0.04 7.59 6.50 3krzA1 TRP 38 HZ2 -0.09 0.05 -0.00 -0.04 7.44 7.35 3krzA1 TRP 38 HZ3 -0.69 -0.04 -0.05 -0.04 7.13 6.30 3krzA1 TRP 38 HH2 -0.45 0.04 -0.01 -0.04 7.19 6.72 3krzA1 HIS 39 H 0.30 0.08 -0.13 -0.55 8.41 8.12 3krzA1 HIS 39 HA 0.16 0.07 0.42 -0.75 4.63 4.52 3krzA1 HIS 39 HB2 0.20 0.12 0.13 -0.04 3.26 3.67 3krzA1 HIS 39 HB3 0.35 0.04 0.03 -0.04 3.20 3.58 3krzA1 HIS 39 HD2 0.27 0.03 0.01 -0.04 6.97 7.23 3krzA1 HIS 39 HE1 0.09 0.24 -0.51 -0.04 7.75 7.53 3krzA1 ILE 40 H 0.16 0.31 -0.20 -0.55 8.25 7.97 3krzA1 ILE 40 HA 0.14 0.04 0.33 -0.75 4.18 3.93 3krzA1 ILE 40 HB 0.05 0.03 0.12 -0.04 1.89 2.05 3krzA1 ILE 40 HG12 0.08 -0.00 -0.14 -0.04 1.49 1.38 3krzA1 ILE 40 HG13 0.13 0.02 -0.05 -0.04 1.21 1.27 3krzA1 ILE 40 HG23 0.03 0.02 -0.13 -0.04 0.93 0.81 3krzA1 ILE 40 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.77 3krzA1 VAL 41 H -0.09 0.53 -0.07 -0.55 8.24 8.06 3krzA1 VAL 41 HA -0.08 0.04 0.46 -0.75 4.13 3.79 3krzA1 VAL 41 HB -0.33 0.07 0.16 -0.04 2.12 1.98 3krzA1 VAL 41 HG13 -0.17 -0.00 -0.09 -0.04 0.97 0.66 3krzA1 VAL 41 HG23 -0.06 0.01 0.05 -0.04 0.95 0.91 3krzA1 HIS 42 H -0.41 0.47 -0.19 -0.55 8.41 7.74 3krzA1 HIS 42 HA -0.52 0.03 0.32 -0.75 4.63 3.70 3krzA1 HIS 42 HB2 -1.65 0.00 0.11 -0.04 3.26 1.69 3krzA1 HIS 42 HB3 -0.67 0.02 0.22 -0.04 3.20 2.73 3krzA1 HIS 42 HD2 -1.72 -0.05 -0.05 -0.04 6.97 5.11 3krzA1 HIS 42 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.63 3krzA1 TYR 43 H -0.06 0.54 -0.10 -0.55 8.29 8.12 3krzA1 TYR 43 HA -0.23 0.05 0.48 -0.75 4.56 4.10 3krzA1 TYR 43 HB2 0.02 0.09 0.12 -0.04 3.06 3.24 3krzA1 TYR 43 HB3 -0.01 0.00 -0.02 -0.04 2.98 2.91 3krzA1 TYR 43 HD2 0.07 0.06 -0.04 -0.04 7.15 7.20 3krzA1 TYR 43 HE2 0.21 -0.01 -0.02 -0.04 6.85 6.99 3krzA1 ALA 44 H 0.03 0.55 -0.06 -0.55 8.40 8.38 3krzA1 ALA 44 HA 0.02 0.02 0.35 -0.75 4.34 3.98 3krzA1 ALA 44 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3krzA1 THR 45 H -0.07 0.65 -0.25 -0.55 8.28 8.06 3krzA1 THR 45 HA 0.10 -0.03 0.34 -0.75 4.39 4.04 3krzA1 THR 45 HB -0.11 0.18 0.13 -0.04 4.32 4.49 3krzA1 THR 45 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.13 3krzA1 ARG 46 H -0.06 0.34 -0.21 -0.55 8.46 7.99 3krzA1 ARG 46 HA 0.05 0.16 0.57 -0.75 4.34 4.36 3krzA1 ARG 46 HB2 -0.04 0.10 0.14 -0.04 1.90 2.06 3krzA1 ARG 46 HB3 -0.00 -0.09 0.04 -0.04 1.80 1.70 3krzA1 ARG 46 HG2 -0.04 -0.10 0.03 -0.04 1.67 1.52 3krzA1 ARG 46 HG3 0.00 0.08 0.11 -0.04 1.67 1.82 3krzA1 ARG 46 HD2 -0.15 -0.06 0.07 -0.04 3.22 3.03 3krzA1 ARG 46 HD3 -0.35 -0.01 0.05 -0.04 3.22 2.87 3krzA1 ALA 47 H 0.01 0.40 -0.15 -0.55 8.40 8.10 3krzA1 ALA 47 HA -0.01 0.10 0.53 -0.75 4.34 4.21 3krzA1 ALA 47 HB3 -0.01 0.03 0.09 -0.04 1.41 1.49 3krzA1 ILE 48 H -0.02 0.60 0.05 -0.55 8.25 8.33 3krzA1 ILE 48 HA -0.11 0.00 0.55 -0.75 4.18 3.87 3krzA1 ILE 48 HB 0.04 0.12 0.15 -0.04 1.89 2.16 3krzA1 ILE 48 HG12 -0.01 0.00 0.07 -0.04 1.49 1.50 3krzA1 ILE 48 HG13 0.03 0.00 -0.00 -0.04 1.21 1.20 3krzA1 ILE 48 HG23 -0.14 -0.02 -0.10 -0.04 0.93 0.63 3krzA1 ILE 48 HD13 -0.09 -0.00 0.06 -0.04 0.88 0.80 3krzA1 GLY 49 H -0.05 0.33 -0.40 -0.55 8.43 7.76 3krzA1 GLY 49 HA2 -0.61 -0.05 0.39 -0.51 4.01 3.24 3krzA1 GLY 49 HA3 -0.02 0.15 0.38 -0.51 4.01 4.01 3krzA1 GLY 50 H -0.10 0.46 -0.75 -0.55 8.43 7.50 3krzA1 GLY 50 HA2 -0.03 0.15 0.20 -0.51 4.01 3.82 3krzA1 GLY 50 HA3 -0.10 -0.02 0.43 -0.51 4.01 3.82 3krzA1 VAL 51 H -0.02 0.46 -0.09 -0.55 8.24 8.04 3krzA1 VAL 51 HA 0.03 -0.08 0.30 -0.75 4.13 3.62 3krzA1 VAL 51 HB 0.01 0.09 -0.12 -0.04 2.12 2.06 3krzA1 VAL 51 HG13 0.01 -0.06 -0.34 -0.04 0.97 0.54 3krzA1 VAL 51 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 3krzA1 GLY 52 H 0.04 0.13 0.21 -0.55 8.43 8.28 3krzA1 GLY 52 HA2 0.04 0.13 0.50 -0.51 4.01 4.17 3krzA1 GLY 52 HA3 0.05 -0.03 0.36 -0.51 4.01 3.88 3krzA1 LEU 53 H 0.03 0.34 0.10 -0.55 8.37 8.30 3krzA1 LEU 53 HA 0.02 0.33 0.92 -0.75 4.35 4.87 3krzA1 LEU 53 HB2 0.07 0.04 -0.22 -0.04 1.64 1.49 3krzA1 LEU 53 HB3 0.07 -0.14 -0.01 -0.04 1.64 1.52 3krzA1 LEU 53 HG 0.01 0.07 -0.23 -0.04 1.64 1.44 3krzA1 LEU 53 HD13 0.12 -0.02 -0.24 -0.04 0.93 0.75 3krzA1 LEU 53 HD23 -0.01 -0.00 -0.54 -0.04 0.89 0.30 3krzA1 ILE 54 H 0.01 0.81 0.20 -0.55 8.25 8.72 3krzA1 ILE 54 HA 0.03 0.01 0.84 -0.75 4.18 4.31 3krzA1 ILE 54 HB -0.00 0.05 0.10 -0.04 1.89 2.00 3krzA1 ILE 54 HG12 0.04 -0.05 -0.14 -0.04 1.49 1.31 3krzA1 ILE 54 HG13 0.02 0.04 -0.30 -0.04 1.21 0.93 3krzA1 ILE 54 HG23 0.05 -0.02 -0.21 -0.04 0.93 0.71 3krzA1 ILE 54 HD13 0.04 0.02 -0.15 -0.04 0.88 0.75 3krzA1 MET 55 H 0.03 0.50 0.09 -0.55 8.47 8.54 3krzA1 MET 55 HA -0.05 0.06 0.67 -0.75 4.52 4.45 3krzA1 MET 55 HB2 0.01 -0.03 -0.14 -0.04 2.15 1.95 3krzA1 MET 55 HB3 0.02 0.08 0.02 -0.04 2.03 2.10 3krzA1 MET 55 HG2 -0.02 -0.10 -0.20 -0.04 2.63 2.27 3krzA1 MET 55 HG3 -0.05 0.12 -0.36 -0.04 2.56 2.23 3krzA1 MET 55 HE3 -0.13 0.00 -0.31 -0.04 2.10 1.62 3krzA1 GLN 56 H -0.12 0.71 0.10 -0.55 8.47 8.61 3krzA1 GLN 56 HA -0.26 -0.02 0.43 -0.75 4.36 3.75 3krzA1 GLN 56 HB2 -0.22 0.13 0.16 -0.04 2.15 2.18 3krzA1 GLN 56 HB3 -0.19 -0.12 0.21 -0.04 2.02 1.88 3krzA1 GLN 56 HG2 -0.06 0.16 -0.14 -0.04 2.40 2.32 3krzA1 GLN 56 HG3 -0.21 -0.10 0.04 -0.04 2.39 2.08 3krzA1 GLN 56 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.87 3krzA1 GLN 56 HE22 -0.10 0.03 -0.10 -0.04 7.69 7.48 3krzA1 GLU 57 H 0.26 0.10 0.10 -0.55 8.60 8.53 3krzA1 GLU 57 HA 0.07 -0.08 0.21 -0.75 4.29 3.74 3krzA1 GLU 57 HB2 0.04 -0.14 -0.22 -0.04 2.09 1.73 3krzA1 GLU 57 HB3 0.20 0.28 -0.20 -0.04 1.99 2.23 3krzA1 GLU 57 HG2 0.19 -0.01 -0.03 -0.04 2.34 2.45 3krzA1 GLU 57 HG3 0.06 0.14 -0.27 -0.04 2.34 2.22 3krzA1 ALA 58 H 0.03 -0.01 -0.00 -0.55 8.40 7.87 3krzA1 ALA 58 HA 0.01 0.15 0.27 -0.75 4.34 4.03 3krzA1 ALA 58 HB3 0.06 -0.03 0.01 -0.04 1.41 1.41 3krzA1 THR 59 H -0.04 0.66 0.28 -0.55 8.28 8.64 3krzA1 THR 59 HA -0.02 0.16 0.77 -0.75 4.39 4.54 3krzA1 THR 59 HB -0.12 0.03 0.03 -0.04 4.32 4.22 3krzA1 THR 59 HG23 -0.08 -0.03 -0.42 -0.04 1.22 0.65 3krzA1 ALA 60 H 0.04 0.62 0.24 -0.55 8.40 8.76 3krzA1 ALA 60 HA -0.06 0.18 0.27 -0.75 4.34 3.98 3krzA1 ALA 60 HB3 0.07 -0.01 -0.10 -0.04 1.41 1.33 3krzA1 VAL 61 H -0.19 0.51 0.35 -0.55 8.24 8.37 3krzA1 VAL 61 HA -0.04 0.14 0.52 -0.75 4.13 4.00 3krzA1 VAL 61 HB -0.32 0.12 -0.06 -0.04 2.12 1.81 3krzA1 VAL 61 HG13 -0.62 0.02 0.03 -0.04 0.97 0.36 3krzA1 VAL 61 HG23 -0.53 0.02 -0.06 -0.04 0.95 0.33 3krzA1 GLU 62 H -0.14 0.16 -0.12 -0.55 8.60 7.96 3krzA1 GLU 62 HA -0.32 0.16 0.35 -0.75 4.29 3.72 3krzA1 GLU 62 HB2 -0.31 -0.06 0.12 -0.04 2.09 1.80 3krzA1 GLU 62 HB3 -0.12 0.28 0.10 -0.04 1.99 2.21 3krzA1 GLU 62 HG2 -0.07 -0.03 -0.15 -0.04 2.34 2.04 3krzA1 GLU 62 HG3 -0.23 -0.20 -0.17 -0.04 2.34 1.70 3krzA1 SER 63 H -1.19 0.24 0.11 -0.55 8.46 7.07 3krzA1 SER 63 HA -1.06 0.11 0.18 -0.75 4.49 2.97 3krzA1 SER 63 HB2 -0.49 0.08 0.06 -0.04 3.95 3.56 3krzA1 SER 63 HB3 -1.54 0.03 0.10 -0.04 3.93 2.48 3krzA1 ARG 64 H -0.34 0.10 -0.16 -0.55 8.46 7.51 3krzA1 ARG 64 HA -0.18 0.11 0.43 -0.75 4.34 3.95 3krzA1 ARG 64 HB2 -0.07 0.25 0.08 -0.04 1.90 2.12 3krzA1 ARG 64 HB3 -0.13 -0.07 0.09 -0.04 1.80 1.65 3krzA1 ARG 64 HG2 -0.11 -0.14 -0.06 -0.04 1.67 1.33 3krzA1 ARG 64 HG3 0.02 -0.02 -0.26 -0.04 1.67 1.37 3krzA1 ARG 64 HD2 0.02 0.22 0.03 -0.04 3.22 3.44 3krzA1 ARG 64 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.13 3krzA1 GLY 65 H -0.42 0.35 -0.57 -0.55 8.43 7.24 3krzA1 GLY 65 HA2 -0.86 0.00 0.74 -0.51 4.01 3.37 3krzA1 GLY 65 HA3 -0.91 -0.03 0.38 -0.51 4.01 2.94 3krzA1 ARG 66 H -0.21 0.40 -0.24 -0.55 8.46 7.86 3krzA1 ARG 66 HA -0.07 0.02 0.65 -0.75 4.34 4.18 3krzA1 ARG 66 HB2 -0.06 0.08 -0.05 -0.04 1.90 1.82 3krzA1 ARG 66 HB3 0.01 0.05 0.03 -0.04 1.80 1.85 3krzA1 ARG 66 HG2 0.13 -0.00 -0.05 -0.04 1.67 1.70 3krzA1 ARG 66 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 3krzA1 ARG 66 HD2 0.12 0.03 0.01 -0.04 3.22 3.34 3krzA1 ARG 66 HD3 0.43 0.00 -0.12 -0.04 3.22 3.49 3krzA1 ILE 67 H -0.03 0.08 0.14 -0.55 8.25 7.89 3krzA1 ILE 67 HA 0.02 0.20 0.76 -0.75 4.18 4.41 3krzA1 ILE 67 HB 0.11 -0.11 0.13 -0.04 1.89 1.97 3krzA1 ILE 67 HG12 -0.23 0.12 -0.04 -0.04 1.49 1.29 3krzA1 ILE 67 HG13 -0.21 -0.07 -0.02 -0.04 1.21 0.87 3krzA1 ILE 67 HG23 0.20 0.06 -0.06 -0.04 0.93 1.09 3krzA1 ILE 67 HD13 -0.12 -0.01 -0.01 -0.04 0.88 0.71 3krzA1 THR 68 H 0.09 0.06 0.12 -0.55 8.28 8.00 3krzA1 THR 68 HA 0.00 0.32 0.77 -0.75 4.39 4.73 3krzA1 THR 68 HB 0.07 0.07 0.08 -0.04 4.32 4.50 3krzA1 THR 68 HG23 0.12 0.05 -0.17 -0.04 1.22 1.17 3krzA1 ASP 69 H -0.08 0.24 0.05 -0.55 8.40 8.06 3krzA1 ASP 69 HA -0.02 0.20 0.64 -0.75 4.63 4.70 3krzA1 ASP 69 HB2 0.01 0.05 0.19 -0.04 2.71 2.93 3krzA1 ASP 69 HB3 -0.06 -0.01 0.05 -0.04 2.70 2.63 3krzA1 HIS 70 H 0.06 -0.05 -0.56 -0.55 8.41 7.31 3krzA1 HIS 70 HA 0.09 0.43 0.36 -0.75 4.63 4.75 3krzA1 HIS 70 HB2 0.13 -0.09 -0.08 -0.04 3.26 3.19 3krzA1 HIS 70 HB3 0.08 -0.02 -0.21 -0.04 3.20 3.01 3krzA1 HIS 70 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.84 3krzA1 HIS 70 HE1 0.04 -0.07 -0.04 -0.04 7.75 7.63 3krzA1 ASP 71 H 0.10 0.35 -0.15 -0.55 8.40 8.15 3krzA1 ASP 71 HA 0.06 -0.05 0.71 -0.75 4.63 4.59 3krzA1 ASP 71 HB2 0.07 0.13 0.14 -0.04 2.71 3.01 3krzA1 ASP 71 HB3 0.04 0.20 0.09 -0.04 2.70 2.98 3krzA1 LEU 72 H 0.01 0.06 0.17 -0.55 8.37 8.06 3krzA1 LEU 72 HA -0.06 0.18 0.56 -0.75 4.35 4.27 3krzA1 LEU 72 HB2 -0.03 0.04 0.05 -0.04 1.64 1.66 3krzA1 LEU 72 HB3 -0.08 0.14 0.02 -0.04 1.64 1.67 3krzA1 LEU 72 HG -0.04 -0.16 0.04 -0.04 1.64 1.44 3krzA1 LEU 72 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 3krzA1 LEU 72 HD23 -0.41 0.01 -0.14 -0.04 0.89 0.31 3krzA1 GLY 73 H -0.19 0.65 0.37 -0.55 8.43 8.71 3krzA1 GLY 73 HA2 0.05 0.08 0.85 -0.51 4.01 4.49 3krzA1 GLY 73 HA3 -0.36 -0.02 0.30 -0.51 4.01 3.42 3krzA1 ILE 74 H 0.05 0.64 0.08 -0.55 8.25 8.47 3krzA1 ILE 74 HA -0.18 0.07 0.60 -0.75 4.18 3.91 3krzA1 ILE 74 HB -0.08 0.01 -0.21 -0.04 1.89 1.57 3krzA1 ILE 74 HG12 -0.02 0.01 0.10 -0.04 1.49 1.53 3krzA1 ILE 74 HG13 -0.05 -0.04 0.00 -0.04 1.21 1.09 3krzA1 ILE 74 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.76 3krzA1 ILE 74 HD13 0.00 0.03 -0.14 -0.04 0.88 0.73 3krzA1 TRP 75 H -0.36 0.05 -0.04 -0.55 7.97 7.08 3krzA1 TRP 75 HA -0.04 0.31 0.82 -0.75 4.62 4.96 3krzA1 TRP 75 HB2 -0.04 0.04 0.17 -0.04 3.23 3.36 3krzA1 TRP 75 HB3 -0.06 0.03 -0.27 -0.04 3.23 2.88 3krzA1 TRP 75 HD1 -0.01 0.03 -0.15 -0.04 7.22 7.05 3krzA1 TRP 75 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 3krzA1 TRP 75 HE3 -0.08 0.12 -0.26 -0.04 7.59 7.33 3krzA1 TRP 75 HZ2 -0.01 0.06 -0.07 -0.04 7.44 7.38 3krzA1 TRP 75 HZ3 -0.06 0.04 -0.20 -0.04 7.13 6.87 3krzA1 TRP 75 HH2 -0.02 0.10 -0.19 -0.04 7.19 7.03 3krzA1 ASN 76 H -0.31 0.09 -0.09 -0.55 8.53 7.67 3krzA1 ASN 76 HA 0.01 0.29 0.65 -0.75 4.76 4.95 3krzA1 ASN 76 HB2 -0.03 -0.08 0.17 -0.04 2.88 2.90 3krzA1 ASN 76 HB3 0.03 0.15 -0.14 -0.04 2.79 2.79 3krzA1 ASN 76 HD21 -0.37 0.10 -0.04 -0.04 7.03 6.68 3krzA1 ASN 76 HD22 -0.10 0.07 -0.08 -0.04 7.74 7.59 3krzA1 ASP 77 H -0.03 0.20 0.16 -0.55 8.40 8.19 3krzA1 ASP 77 HA -0.03 0.17 0.36 -0.75 4.63 4.38 3krzA1 ASP 77 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.76 3krzA1 ASP 77 HB3 -0.01 0.07 0.07 -0.04 2.70 2.79 3krzA1 GLU 78 H -0.07 0.06 -0.06 -0.55 8.60 7.98 3krzA1 GLU 78 HA -0.04 0.14 0.50 -0.75 4.29 4.13 3krzA1 GLU 78 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 3krzA1 GLU 78 HB3 -0.10 -0.00 -0.00 -0.04 1.99 1.84 3krzA1 GLU 78 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.21 3krzA1 GLU 78 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 3krzA1 GLN 79 H -0.18 0.05 -0.28 -0.55 8.47 7.52 3krzA1 GLN 79 HA -0.14 0.05 0.51 -0.75 4.36 4.03 3krzA1 GLN 79 HB2 -0.27 0.03 0.08 -0.04 2.15 1.95 3krzA1 GLN 79 HB3 -0.22 0.25 0.12 -0.04 2.02 2.12 3krzA1 GLN 79 HG2 -0.36 0.14 -0.09 -0.04 2.40 2.05 3krzA1 GLN 79 HG3 -0.37 -0.12 -0.07 -0.04 2.39 1.80 3krzA1 GLN 79 HE21 -3.17 -0.13 -0.09 -0.04 6.97 3.54 3krzA1 GLN 79 HE22 -0.90 0.38 0.09 -0.04 7.69 7.21 3krzA1 VAL 80 H -0.07 0.22 -0.21 -0.55 8.24 7.62 3krzA1 VAL 80 HA -0.00 0.04 0.36 -0.75 4.13 3.77 3krzA1 VAL 80 HB -0.02 0.12 0.15 -0.04 2.12 2.33 3krzA1 VAL 80 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 3krzA1 VAL 80 HG23 -0.00 0.04 0.01 -0.04 0.95 0.96 3krzA1 LYS 81 H -0.04 0.35 -0.21 -0.55 8.42 7.97 3krzA1 LYS 81 HA -0.02 0.09 0.36 -0.75 4.32 3.99 3krzA1 LYS 81 HB2 -0.02 0.02 0.14 -0.04 1.87 1.97 3krzA1 LYS 81 HB3 -0.03 0.08 0.15 -0.04 1.79 1.96 3krzA1 GLU 82 H -0.04 0.31 -0.24 -0.55 8.60 8.08 3krzA1 GLU 82 HA -0.01 0.08 0.60 -0.75 4.29 4.20 3krzA1 GLU 82 HB2 -0.04 0.06 0.20 -0.04 2.09 2.27 3krzA1 GLU 82 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.96 3krzA1 GLU 82 HG2 -0.03 0.18 0.09 -0.04 2.34 2.53 3krzA1 GLU 82 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.26 3krzA1 LEU 83 H -0.02 0.69 0.10 -0.55 8.37 8.59 3krzA1 LEU 83 HA 0.01 -0.07 0.51 -0.75 4.35 4.05 3krzA1 LEU 83 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 3krzA1 LEU 83 HB3 0.17 -0.03 0.03 -0.04 1.64 1.77 3krzA1 LEU 83 HG -0.04 0.08 0.13 -0.04 1.64 1.77 3krzA1 LEU 83 HD13 0.00 0.01 -0.09 -0.04 0.93 0.82 3krzA1 LEU 83 HD23 0.02 -0.04 0.03 -0.04 0.89 0.86 3krzA1 LYS 84 H -0.03 0.53 -0.28 -0.55 8.42 8.09 3krzA1 LYS 84 HA -0.14 0.18 0.43 -0.75 4.32 4.03 3krzA1 LYS 84 HB2 -0.04 0.13 0.18 -0.04 1.87 2.10 3krzA1 LYS 84 HB3 -0.04 0.07 0.08 -0.04 1.79 1.85 3krzA1 LYS 84 HG2 -0.06 -0.12 -0.00 -0.04 1.46 1.24 3krzA1 LYS 84 HG3 -0.08 0.27 0.15 -0.04 1.46 1.77 3krzA1 LYS 84 HD2 -0.03 0.04 0.03 -0.04 1.69 1.69 3krzA1 LYS 84 HD3 -0.03 -0.07 0.02 -0.04 1.68 1.55 3krzA1 LYS 84 HE2 -0.05 0.12 -0.01 -0.04 2.99 3.02 3krzA1 LYS 84 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 3krzA1 LYS 85 H -0.03 0.34 -0.43 -0.55 8.42 7.75 3krzA1 LYS 85 HA -0.02 0.05 0.45 -0.75 4.32 4.04 3krzA1 LYS 85 HB2 0.01 0.11 0.12 -0.04 1.87 2.08 3krzA1 LYS 85 HB3 0.01 -0.08 0.04 -0.04 1.79 1.72 3krzA1 LYS 85 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 3krzA1 LYS 85 HG3 -0.01 0.18 0.15 -0.04 1.46 1.74 3krzA1 LYS 85 HD2 0.01 -0.01 0.05 -0.04 1.69 1.71 3krzA1 LYS 85 HD3 0.01 -0.07 0.01 -0.04 1.68 1.60 3krzA1 LYS 85 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 3krzA1 LYS 85 HE3 -0.00 0.08 -0.01 -0.04 2.99 3.02 3krzA1 ILE 86 H -0.01 0.30 -0.12 -0.55 8.25 7.87 3krzA1 ILE 86 HA 0.04 -0.01 0.42 -0.75 4.18 3.88 3krzA1 ILE 86 HB -0.02 0.18 0.14 -0.04 1.89 2.15 3krzA1 ILE 86 HG12 0.19 -0.08 -0.12 -0.04 1.49 1.44 3krzA1 ILE 86 HG13 0.07 0.07 0.06 -0.04 1.21 1.37 3krzA1 ILE 86 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3krzA1 ILE 86 HD13 0.14 -0.03 -0.01 -0.04 0.88 0.94 3krzA1 VAL 87 H -0.17 0.50 -0.08 -0.55 8.24 7.95 3krzA1 VAL 87 HA -0.21 -0.05 0.31 -0.75 4.13 3.43 3krzA1 VAL 87 HB -0.27 0.20 0.14 -0.04 2.12 2.15 3krzA1 VAL 87 HG13 -0.25 -0.03 -0.26 -0.04 0.97 0.39 3krzA1 VAL 87 HG23 -1.00 -0.00 -0.14 -0.04 0.95 -0.23 3krzA1 ASP 88 H -0.09 0.57 -0.19 -0.55 8.40 8.14 3krzA1 ASP 88 HA -0.07 0.06 0.33 -0.75 4.63 4.19 3krzA1 ASP 88 HB2 -0.04 0.04 0.18 -0.04 2.71 2.84 3krzA1 ASP 88 HB3 -0.04 -0.07 0.02 -0.04 2.70 2.57 3krzA1 ILE 89 H -0.03 0.44 -0.10 -0.55 8.25 8.01 3krzA1 ILE 89 HA -0.02 0.03 0.44 -0.75 4.18 3.88 3krzA1 ILE 89 HB -0.01 0.03 0.14 -0.04 1.89 2.01 3krzA1 ILE 89 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.40 3krzA1 ILE 89 HG13 -0.01 0.00 0.07 -0.04 1.21 1.23 3krzA1 ILE 89 HG23 0.01 0.03 0.07 -0.04 0.93 0.99 3krzA1 ILE 89 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 3krzA1 CYS 90 H -0.03 0.56 -0.10 -0.55 8.50 8.39 3krzA1 CYS 90 HA -0.01 0.00 0.51 -0.75 4.58 4.33 3krzA1 CYS 90 HB2 -0.04 0.13 0.07 -0.04 2.97 3.09 3krzA1 CYS 90 HB3 -0.01 -0.03 -0.10 -0.04 2.97 2.79 3krzA1 LYS 91 H -0.05 0.60 -0.07 -0.55 8.42 8.35 3krzA1 LYS 91 HA -0.03 0.28 0.56 -0.75 4.32 4.38 3krzA1 LYS 91 HB2 -0.05 0.06 0.15 -0.04 1.87 1.99 3krzA1 LYS 91 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 3krzA1 LYS 91 HG2 -0.03 0.07 0.14 -0.04 1.46 1.59 3krzA1 LYS 91 HG3 -0.06 -0.03 0.09 -0.04 1.46 1.43 3krzA1 LYS 91 HD2 -0.06 -0.05 0.07 -0.04 1.69 1.61 3krzA1 LYS 91 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.54 3krzA1 LYS 91 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 3krzA1 LYS 91 HE3 -0.03 -0.04 0.07 -0.04 2.99 2.94 3krzA1 ALA 92 H -0.03 0.55 -0.08 -0.55 8.40 8.29 3krzA1 ALA 92 HA -0.03 0.00 0.49 -0.75 4.34 4.05 3krzA1 ALA 92 HB3 -0.03 0.00 0.12 -0.04 1.41 1.47 3krzA1 ASN 93 H -0.03 0.32 -0.46 -0.55 8.53 7.81 3krzA1 ASN 93 HA -0.04 0.14 0.85 -0.75 4.76 4.95 3krzA1 ASN 93 HB2 -0.03 0.07 0.11 -0.04 2.88 3.00 3krzA1 ASN 93 HB3 -0.05 -0.08 0.03 -0.04 2.79 2.65 3krzA1 ASN 93 HD21 -0.02 -0.12 -0.02 -0.04 7.03 6.83 3krzA1 ASN 93 HD22 -0.02 0.22 0.05 -0.04 7.74 7.95 3krzA1 GLY 94 H -0.03 0.40 -0.38 -0.55 8.43 7.88 3krzA1 GLY 94 HA2 -0.02 0.00 0.26 -0.51 4.01 3.74 3krzA1 GLY 94 HA3 -0.03 0.08 0.47 -0.51 4.01 4.02 3krzA1 ALA 95 H -0.02 0.39 0.04 -0.55 8.40 8.26 3krzA1 ALA 95 HA 0.00 0.28 0.83 -0.75 4.34 4.70 3krzA1 ALA 95 HB3 -0.00 -0.04 -0.10 -0.04 1.41 1.22 3krzA1 VAL 96 H 0.01 0.67 0.38 -0.55 8.24 8.75 3krzA1 VAL 96 HA 0.00 0.12 0.81 -0.75 4.13 4.32 3krzA1 VAL 96 HB 0.02 0.02 0.22 -0.04 2.12 2.34 3krzA1 VAL 96 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 3krzA1 VAL 96 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 3krzA1 MET 97 H 0.01 0.20 0.16 -0.55 8.47 8.29 3krzA1 MET 97 HA 0.01 0.20 0.89 -0.75 4.52 4.87 3krzA1 MET 97 HB2 -0.04 0.08 -0.04 -0.04 2.15 2.11 3krzA1 MET 97 HB3 -0.03 -0.03 0.15 -0.04 2.03 2.08 3krzA1 MET 97 HG2 -0.18 -0.05 -0.09 -0.04 2.63 2.27 3krzA1 MET 97 HG3 0.20 0.09 -0.15 -0.04 2.56 2.65 3krzA1 MET 97 HE3 -0.24 -0.01 -0.08 -0.04 2.10 1.74 3krzA1 GLY 98 H 0.01 0.83 0.37 -0.55 8.43 9.09 3krzA1 GLY 98 HA2 -0.01 0.30 0.98 -0.51 4.01 4.78 3krzA1 GLY 98 HA3 -0.12 -0.06 0.20 -0.51 4.01 3.53 3krzA1 ILE 99 H -0.28 0.55 0.27 -0.55 8.25 8.24 3krzA1 ILE 99 HA -0.32 0.10 0.85 -0.75 4.18 4.06 3krzA1 ILE 99 HB -1.62 0.04 -0.06 -0.04 1.89 0.20 3krzA1 ILE 99 HG12 -0.32 -0.02 -0.47 -0.04 1.49 0.63 3krzA1 ILE 99 HG13 -0.36 0.01 -0.04 -0.04 1.21 0.78 3krzA1 ILE 99 HG23 -0.57 0.02 0.05 -0.04 0.93 0.39 3krzA1 ILE 99 HD13 -0.41 -0.01 -0.11 -0.04 0.88 0.31 3krzA1 GLN 100 H -0.16 0.44 -0.02 -0.55 8.47 8.19 3krzA1 GLN 100 HA -0.13 0.19 0.89 -0.75 4.36 4.55 3krzA1 GLN 100 HB2 -0.10 0.01 -0.10 -0.04 2.15 1.91 3krzA1 GLN 100 HB3 -0.07 0.03 -0.11 -0.04 2.02 1.83 3krzA1 GLN 100 HG2 -0.01 -0.01 -0.40 -0.04 2.40 1.93 3krzA1 GLN 100 HG3 -0.12 0.00 -0.23 -0.04 2.39 2.00 3krzA1 GLN 100 HE21 -0.59 -0.01 -0.13 -0.04 6.97 6.20 3krzA1 GLN 100 HE22 -0.40 0.01 -0.17 -0.04 7.69 7.09 3krzA1 LEU 101 H -0.09 0.70 0.30 -0.55 8.37 8.73 3krzA1 LEU 101 HA -0.08 0.22 0.77 -0.75 4.35 4.51 3krzA1 LEU 101 HB2 0.11 -0.04 0.16 -0.04 1.64 1.83 3krzA1 LEU 101 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 3krzA1 LEU 101 HG -0.20 0.03 -0.02 -0.04 1.64 1.41 3krzA1 LEU 101 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 3krzA1 LEU 101 HD23 -0.16 0.01 -0.14 -0.04 0.89 0.56 3krzA1 ALA 102 H -0.06 0.54 0.28 -0.55 8.40 8.62 3krzA1 ALA 102 HA 0.21 0.16 0.95 -0.75 4.34 4.91 3krzA1 ALA 102 HB3 0.04 -0.00 -0.25 -0.04 1.41 1.15 3krzA1 HIS 103 H 0.16 0.26 0.13 -0.55 8.41 8.41 3krzA1 HIS 103 HA -0.04 0.14 0.71 -0.75 4.63 4.69 3krzA1 HIS 103 HB2 0.08 0.09 -0.06 -0.04 3.26 3.33 3krzA1 HIS 103 HB3 0.27 -0.07 0.15 -0.04 3.20 3.51 3krzA1 HIS 103 HD2 -0.04 0.05 -0.02 -0.04 6.97 6.92 3krzA1 HIS 103 HE1 -0.00 0.16 -0.06 -0.04 7.75 7.80 3krzA1 ALA 104 H -0.16 0.55 0.17 -0.55 8.40 8.41 3krzA1 ALA 104 HA -0.07 0.00 0.23 -0.75 4.34 3.75 3krzA1 ALA 104 HB3 -0.06 0.05 -0.35 -0.04 1.41 1.01 3krzA1 GLY 105 H 0.59 -0.01 -0.22 -0.55 8.43 8.25 3krzA1 GLY 105 HA2 0.19 0.08 0.37 -0.51 4.01 4.15 3krzA1 GLY 105 HA3 0.15 -0.05 0.40 -0.51 4.01 3.99 3krzA1 ARG 106 H 0.01 0.11 0.29 -0.55 8.46 8.31 3krzA1 ARG 106 HA -0.01 0.05 0.19 -0.75 4.34 3.83 3krzA1 ARG 106 HB2 -0.07 0.06 0.16 -0.04 1.90 2.01 3krzA1 ARG 106 HB3 -0.07 -0.05 0.13 -0.04 1.80 1.77 3krzA1 ARG 106 HG2 -0.13 0.01 0.11 -0.04 1.67 1.62 3krzA1 ARG 106 HG3 -0.20 -0.08 -0.09 -0.04 1.67 1.26 3krzA1 ARG 106 HD2 -0.11 0.30 0.11 -0.04 3.22 3.47 3krzA1 ARG 106 HD3 -0.12 -0.08 0.10 -0.04 3.22 3.07 3krzA1 LYS 107 H 0.05 0.38 -0.25 -0.55 8.42 8.04 3krzA1 LYS 107 HA -0.32 0.13 0.74 -0.75 4.32 4.12 3krzA1 LYS 107 HB2 0.24 0.06 0.04 -0.04 1.87 2.17 3krzA1 LYS 107 HB3 0.16 -0.11 0.12 -0.04 1.79 1.92 3krzA1 LYS 107 HG2 -0.71 -0.06 0.01 -0.04 1.46 0.66 3krzA1 LYS 107 HG3 -0.30 0.03 -0.01 -0.04 1.46 1.13 3krzA1 LYS 107 HD2 -0.33 0.15 0.09 -0.04 1.69 1.55 3krzA1 LYS 107 HD3 -0.56 -0.05 -0.11 -0.04 1.68 0.91 3krzA1 LYS 107 HE2 -0.02 -0.12 0.01 -0.04 2.99 2.82 3krzA1 LYS 107 HE3 -0.15 -0.06 -0.01 -0.04 2.99 2.72 3krzA1 CYS 108 H 0.08 0.46 -0.38 -0.55 8.50 8.11 3krzA1 CYS 108 HA 0.05 0.03 0.65 -0.75 4.58 4.55 3krzA1 CYS 108 HB2 -0.01 0.01 0.08 -0.04 2.97 3.01 3krzA1 CYS 108 HB3 0.02 0.00 0.10 -0.04 2.97 3.05 3krzA1 ASN 109 H 0.05 0.51 0.30 -0.55 8.53 8.85 3krzA1 ASN 109 HA 0.05 0.21 0.75 -0.75 4.76 5.01 3krzA1 ASN 109 HB2 0.13 0.08 0.05 -0.04 2.88 3.10 3krzA1 ASN 109 HB3 0.02 -0.04 0.16 -0.04 2.79 2.89 3krzA1 ASN 109 HD21 -0.11 -0.01 0.03 -0.04 7.03 6.90 3krzA1 ASN 109 HD22 -0.05 -0.06 0.04 -0.04 7.74 7.64 3krzA1 ILE 110 H -0.09 0.19 -0.36 -0.55 8.25 7.45 3krzA1 ILE 110 HA -0.21 0.09 0.79 -0.75 4.18 4.11 3krzA1 ILE 110 HB -0.30 0.03 0.01 -0.04 1.89 1.59 3krzA1 ILE 110 HG12 -0.16 -0.15 -0.19 -0.04 1.49 0.94 3krzA1 ILE 110 HG13 -0.11 0.13 -0.40 -0.04 1.21 0.79 3krzA1 ILE 110 HG23 -0.97 -0.05 -0.10 -0.04 0.93 -0.24 3krzA1 ILE 110 HD13 -0.13 0.03 -0.36 -0.04 0.88 0.38 3krzA1 SER 111 H -0.17 0.15 0.14 -0.55 8.46 8.04 3krzA1 SER 111 HA -0.06 0.14 0.12 -0.75 4.49 3.93 3krzA1 SER 111 HB2 0.02 0.05 0.06 -0.04 3.95 4.03 3krzA1 SER 111 HB3 -0.01 0.04 0.11 -0.04 3.93 4.02 3krzA1 TYR 112 H -0.57 -0.06 -0.35 -0.55 8.29 6.77 3krzA1 TYR 112 HA -0.01 0.24 0.69 -0.75 4.56 4.73 3krzA1 TYR 112 HB2 -0.02 0.02 0.09 -0.04 3.06 3.10 3krzA1 TYR 112 HB3 -0.01 0.01 -0.01 -0.04 2.98 2.92 3krzA1 TYR 112 HD2 -0.02 0.01 -0.15 -0.04 7.15 6.95 3krzA1 TYR 112 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.75 3krzA1 GLU 113 H -0.28 0.31 -0.27 -0.55 8.60 7.82 3krzA1 GLU 113 HA -0.03 0.08 0.62 -0.75 4.29 4.21 3krzA1 GLU 113 HB2 -0.18 0.12 -0.00 -0.04 2.09 1.98 3krzA1 GLU 113 HB3 -0.11 0.02 -0.14 -0.04 1.99 1.73 3krzA1 GLU 113 HG2 -0.32 -0.08 -0.14 -0.04 2.34 1.75 3krzA1 GLU 113 HG3 -0.20 0.06 -0.09 -0.04 2.34 2.06 3krzA1 ASP 114 H -0.04 0.05 0.08 -0.55 8.40 7.94 3krzA1 ASP 114 HA -0.02 0.16 0.60 -0.75 4.63 4.61 3krzA1 ASP 114 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 3krzA1 ASP 114 HB3 -0.04 -0.11 0.19 -0.04 2.70 2.71 3krzA1 VAL 115 H -0.01 0.30 0.07 -0.55 8.24 8.05 3krzA1 VAL 115 HA 0.00 0.07 0.40 -0.75 4.13 3.85 3krzA1 VAL 115 HB 0.00 0.00 0.02 -0.04 2.12 2.10 3krzA1 VAL 115 HG13 0.02 0.04 -0.16 -0.04 0.97 0.83 3krzA1 VAL 115 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 3krzA1 VAL 116 H 0.04 0.19 0.15 -0.55 8.24 8.07 3krzA1 VAL 116 HA -0.02 0.24 0.96 -0.75 4.13 4.55 3krzA1 VAL 116 HB -0.04 0.02 0.02 -0.04 2.12 2.08 3krzA1 VAL 116 HG13 -0.01 0.04 -0.24 -0.04 0.97 0.72 3krzA1 VAL 116 HG23 0.03 -0.03 -0.10 -0.04 0.95 0.82 3krzA1 GLY 117 H -0.07 0.66 0.19 -0.55 8.43 8.66 3krzA1 GLY 117 HA2 -0.09 0.01 0.49 -0.51 4.01 3.91 3krzA1 GLY 117 HA3 -0.12 0.14 0.30 -0.51 4.01 3.82 3krzA1 PRO 118 HA -0.54 0.01 0.54 -0.51 4.44 3.94 3krzA1 PRO 118 HB2 -0.73 -0.01 0.01 -0.04 2.28 1.51 3krzA1 PRO 118 HB3 -2.78 -0.02 0.07 -0.04 2.02 -0.75 3krzA1 PRO 118 HG2 -0.38 0.29 0.04 -0.04 2.03 1.94 3krzA1 PRO 118 HG3 -0.60 0.07 -0.46 -0.04 2.03 1.00 3krzA1 PRO 118 HD2 -0.26 0.18 0.23 -0.04 3.68 3.79 3krzA1 PRO 118 HD3 -0.40 0.08 0.13 -0.04 3.65 3.41 3krzA1 SER 119 H -0.23 0.29 -0.06 -0.55 8.46 7.91 3krzA1 SER 119 HA -0.11 0.12 0.67 -0.75 4.49 4.41 3krzA1 SER 119 HB2 -0.13 0.33 0.02 -0.04 3.95 4.13 3krzA1 SER 119 HB3 -0.09 0.07 -0.08 -0.04 3.93 3.79 3krzA1 PRO 120 HA -0.06 0.28 0.39 -0.51 4.44 4.54 3krzA1 PRO 120 HB2 -0.03 0.01 0.17 -0.04 2.28 2.38 3krzA1 PRO 120 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 3krzA1 PRO 120 HG2 -0.04 0.04 0.11 -0.04 2.03 2.11 3krzA1 PRO 120 HG3 -0.04 -0.01 0.09 -0.04 2.03 2.03 3krzA1 PRO 120 HD2 -0.06 0.09 0.08 -0.04 3.68 3.75 3krzA1 PRO 120 HD3 -0.06 0.07 0.13 -0.04 3.65 3.75 3krzA1 ILE 121 H -0.07 0.55 0.25 -0.55 8.25 8.43 3krzA1 ILE 121 HA -0.04 0.08 0.80 -0.75 4.18 4.27 3krzA1 ILE 121 HB -0.07 0.03 0.01 -0.04 1.89 1.82 3krzA1 ILE 121 HG12 -0.04 0.02 -0.13 -0.04 1.49 1.30 3krzA1 ILE 121 HG13 -0.06 -0.15 -0.78 -0.04 1.21 0.18 3krzA1 ILE 121 HG23 -0.05 0.06 -0.08 -0.04 0.93 0.82 3krzA1 ILE 121 HD13 -0.06 0.03 -0.16 -0.04 0.88 0.65 3krzA1 LYS 122 H -0.02 0.08 0.09 -0.55 8.42 8.01 3krzA1 LYS 122 HA -0.02 0.19 0.57 -0.75 4.32 4.31 3krzA1 LYS 122 HB2 0.01 -0.07 -0.01 -0.04 1.87 1.76 3krzA1 LYS 122 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 3krzA1 LYS 122 HG2 0.02 0.10 -0.32 -0.04 1.46 1.22 3krzA1 LYS 122 HG3 0.00 -0.08 -0.02 -0.04 1.46 1.32 3krzA1 LYS 122 HD2 0.02 -0.12 -0.07 -0.04 1.69 1.49 3krzA1 LYS 122 HD3 0.05 0.25 -0.08 -0.04 1.68 1.86 3krzA1 LYS 122 HE2 0.02 -0.15 -0.12 -0.04 2.99 2.71 3krzA1 LYS 122 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.84 3krzA1 ALA 123 H -0.11 0.24 0.18 -0.55 8.40 8.17 3krzA1 ALA 123 HA -0.14 0.17 0.64 -0.75 4.34 4.26 3krzA1 ALA 123 HB3 -0.56 0.01 0.08 -0.04 1.41 0.90 3krzA1 GLY 124 H 0.10 0.26 -0.13 -0.55 8.43 8.11 3krzA1 GLY 124 HA2 0.06 0.08 0.31 -0.51 4.01 3.95 3krzA1 GLY 124 HA3 0.18 0.03 0.37 -0.51 4.01 4.08 3krzA1 ASP 125 H 0.05 0.14 0.12 -0.55 8.40 8.17 3krzA1 ASP 125 HA 0.03 0.10 0.31 -0.75 4.63 4.31 3krzA1 ASP 125 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 3krzA1 ASP 125 HB3 -0.00 0.06 0.02 -0.04 2.70 2.73 3krzA1 ARG 126 H -0.01 -0.01 -0.23 -0.55 8.46 7.66 3krzA1 ARG 126 HA -0.06 0.18 0.52 -0.75 4.34 4.23 3krzA1 TYR 127 H 0.13 0.36 -0.37 -0.55 8.29 7.86 3krzA1 TYR 127 HA -0.01 0.13 0.71 -0.75 4.56 4.64 3krzA1 TYR 127 HB2 -0.01 -0.09 0.11 -0.04 3.06 3.02 3krzA1 TYR 127 HB3 -0.01 0.23 0.15 -0.04 2.98 3.30 3krzA1 TYR 127 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.01 3krzA1 TYR 127 HE2 0.02 0.05 -0.11 -0.04 6.85 6.76 3krzA1 LYS 128 H 0.15 0.17 0.14 -0.55 8.42 8.32 3krzA1 LYS 128 HA 0.03 0.08 0.58 -0.75 4.32 4.26 3krzA1 LYS 128 HB2 0.03 0.01 -0.03 -0.04 1.87 1.85 3krzA1 LYS 128 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 3krzA1 LEU 129 H 0.01 0.09 0.10 -0.55 8.37 8.03 3krzA1 LEU 129 HA -0.00 0.09 0.55 -0.75 4.35 4.23 3krzA1 LEU 129 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.65 3krzA1 LEU 129 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.63 3krzA1 LEU 129 HG -0.02 0.18 -0.28 -0.04 1.64 1.48 3krzA1 LEU 129 HD13 -0.02 0.03 -0.20 -0.04 0.93 0.70 3krzA1 LEU 129 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 3krzA1 PRO 130 HA -0.01 0.17 0.22 -0.51 4.44 4.30 3krzA1 PRO 130 HB2 -0.05 -0.07 -0.46 -0.04 2.28 1.66 3krzA1 PRO 130 HB3 -0.03 0.02 -0.25 -0.04 2.02 1.71 3krzA1 PRO 130 HG2 -0.06 -0.03 0.00 -0.04 2.03 1.89 3krzA1 PRO 130 HG3 -0.07 0.14 0.07 -0.04 2.03 2.13 3krzA1 PRO 130 HD2 -0.03 -0.08 -0.12 -0.04 3.68 3.40 3krzA1 PRO 130 HD3 -0.03 0.26 0.11 -0.04 3.65 3.95 3krzA1 ARG 131 H -0.02 0.52 0.25 -0.55 8.46 8.65 3krzA1 ARG 131 HA -0.03 0.17 0.95 -0.75 4.34 4.67 3krzA1 ARG 131 HB2 -0.03 -0.03 0.04 -0.04 1.90 1.84 3krzA1 ARG 131 HB3 -0.02 0.05 0.06 -0.04 1.80 1.84 3krzA1 ARG 131 HG2 -0.02 0.19 0.05 -0.04 1.67 1.84 3krzA1 ARG 131 HG3 -0.03 -0.07 -0.25 -0.04 1.67 1.28 3krzA1 ARG 131 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 3krzA1 ARG 131 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 3krzA1 GLU 132 H -0.04 0.12 0.04 -0.55 8.60 8.17 3krzA1 GLU 132 HA -0.09 0.17 0.16 -0.75 4.29 3.78 3krzA1 GLU 132 HB2 -0.06 -0.00 -0.00 -0.04 2.09 1.99 3krzA1 GLU 132 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.93 3krzA1 GLU 132 HG2 -0.05 -0.01 -0.22 -0.04 2.34 2.02 3krzA1 GLU 132 HG3 -0.09 0.30 -0.06 -0.04 2.34 2.46 3krzA1 LEU 133 H -0.09 0.48 0.26 -0.55 8.37 8.48 3krzA1 LEU 133 HA -0.06 -0.01 0.42 -0.75 4.35 3.96 3krzA1 LEU 133 HB2 -0.06 0.01 0.06 -0.04 1.64 1.61 3krzA1 LEU 133 HB3 -0.10 -0.04 -0.07 -0.04 1.64 1.38 3krzA1 LEU 133 HG -0.07 0.12 0.03 -0.04 1.64 1.68 3krzA1 LEU 133 HD13 -0.10 -0.02 -0.20 -0.04 0.93 0.57 3krzA1 LEU 133 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 3krzA1 SER 134 H -0.04 0.08 0.19 -0.55 8.46 8.14 3krzA1 SER 134 HA -0.02 0.22 0.75 -0.75 4.49 4.69 3krzA1 SER 134 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 3krzA1 SER 134 HB3 -0.02 0.17 0.16 -0.04 3.93 4.20 3krzA1 VAL 135 H 0.02 0.22 0.15 -0.55 8.24 8.08 3krzA1 VAL 135 HA -0.07 0.11 0.43 -0.75 4.13 3.85 3krzA1 VAL 135 HB 0.18 0.06 0.06 -0.04 2.12 2.38 3krzA1 VAL 135 HG13 0.20 0.02 0.07 -0.04 0.97 1.22 3krzA1 VAL 135 HG23 0.06 0.02 0.04 -0.04 0.95 1.03 3krzA1 GLU 136 H 0.00 0.09 -0.17 -0.55 8.60 7.98 3krzA1 GLU 136 HA 0.01 0.13 0.47 -0.75 4.29 4.15 3krzA1 GLU 136 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 3krzA1 GLU 136 HB3 0.00 0.08 -0.00 -0.04 1.99 2.03 3krzA1 GLU 136 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 3krzA1 GLU 136 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3krzA1 GLU 137 H -0.03 0.05 -0.24 -0.55 8.60 7.83 3krzA1 GLU 137 HA -0.02 0.09 0.49 -0.75 4.29 4.09 3krzA1 GLU 137 HB2 -0.06 0.01 0.13 -0.04 2.09 2.13 3krzA1 GLU 137 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 3krzA1 GLU 137 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 3krzA1 GLU 137 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.22 3krzA1 ILE 138 H -0.13 0.55 -0.19 -0.55 8.25 7.93 3krzA1 ILE 138 HA -0.27 0.01 0.47 -0.75 4.18 3.65 3krzA1 ILE 138 HB -0.37 0.09 0.13 -0.04 1.89 1.69 3krzA1 ILE 138 HG12 -0.56 -0.03 -0.05 -0.04 1.49 0.82 3krzA1 ILE 138 HG13 -0.26 0.04 -0.10 -0.04 1.21 0.85 3krzA1 ILE 138 HG23 -0.74 -0.00 -0.12 -0.04 0.93 0.02 3krzA1 ILE 138 HD13 -0.59 -0.01 -0.13 -0.04 0.88 0.11 3krzA1 LYS 139 H -0.03 0.51 -0.19 -0.55 8.42 8.15 3krzA1 LYS 139 HA 0.06 0.02 0.33 -0.75 4.32 3.97 3krzA1 LYS 139 HB2 0.05 0.01 0.12 -0.04 1.87 2.00 3krzA1 LYS 139 HB3 0.02 0.15 0.17 -0.04 1.79 2.10 3krzA1 SER 140 H 0.00 0.34 -0.30 -0.55 8.46 7.95 3krzA1 SER 140 HA 0.03 0.04 0.41 -0.75 4.49 4.22 3krzA1 SER 140 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 3krzA1 SER 140 HB3 0.01 0.06 0.13 -0.04 3.93 4.08 3krzA1 ILE 141 H 0.03 0.47 -0.19 -0.55 8.25 8.02 3krzA1 ILE 141 HA 0.10 0.02 0.53 -0.75 4.18 4.08 3krzA1 ILE 141 HB 0.08 0.11 0.12 -0.04 1.89 2.16 3krzA1 ILE 141 HG12 0.04 -0.07 -0.03 -0.04 1.49 1.39 3krzA1 ILE 141 HG13 -0.01 0.16 0.03 -0.04 1.21 1.35 3krzA1 ILE 141 HG23 0.29 -0.03 -0.12 -0.04 0.93 1.04 3krzA1 ILE 141 HD13 -0.20 -0.02 -0.09 -0.04 0.88 0.53 3krzA1 VAL 142 H 0.17 0.62 -0.06 -0.55 8.24 8.42 3krzA1 VAL 142 HA 0.13 -0.02 0.45 -0.75 4.13 3.94 3krzA1 VAL 142 HB 0.09 0.14 0.14 -0.04 2.12 2.45 3krzA1 VAL 142 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 3krzA1 VAL 142 HG23 0.13 0.02 -0.04 -0.04 0.95 1.02 3krzA1 LYS 143 H 0.08 0.56 -0.16 -0.55 8.42 8.35 3krzA1 LYS 143 HA 0.07 0.03 0.43 -0.75 4.32 4.09 3krzA1 LYS 143 HB2 0.05 0.14 0.17 -0.04 1.87 2.19 3krzA1 LYS 143 HB3 0.05 -0.04 0.02 -0.04 1.79 1.77 3krzA1 LYS 143 HG2 0.05 0.24 0.06 -0.04 1.46 1.77 3krzA1 LYS 143 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 3krzA1 ALA 144 H 0.09 0.45 -0.18 -0.55 8.40 8.21 3krzA1 ALA 144 HA 0.04 0.01 0.57 -0.75 4.34 4.20 3krzA1 ALA 144 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 3krzA1 PHE 145 H 0.26 0.51 -0.13 -0.55 8.34 8.42 3krzA1 PHE 145 HA -0.00 -0.03 0.53 -0.75 4.62 4.36 3krzA1 PHE 145 HB2 -0.06 0.15 0.18 -0.04 3.15 3.38 3krzA1 PHE 145 HB3 -0.08 0.02 -0.04 -0.04 3.06 2.92 3krzA1 PHE 145 HD2 -0.04 0.14 -0.05 -0.04 7.28 7.29 3krzA1 PHE 145 HE2 0.04 -0.00 -0.18 -0.04 7.38 7.20 3krzA1 PHE 145 HZ 0.08 -0.11 -0.15 -0.04 7.32 7.09 3krzA1 GLY 146 H 0.13 0.47 -0.14 -0.55 8.43 8.35 3krzA1 GLY 146 HA2 0.08 0.09 0.33 -0.51 4.01 3.99 3krzA1 GLY 146 HA3 0.07 0.07 0.25 -0.51 4.01 3.89 3krzA1 GLU 147 H 0.06 0.61 -0.01 -0.55 8.60 8.72 3krzA1 GLU 147 HA 0.06 0.03 0.40 -0.75 4.29 4.02 3krzA1 GLU 147 HB2 0.05 0.08 0.21 -0.04 2.09 2.38 3krzA1 GLU 147 HB3 0.05 -0.05 0.04 -0.04 1.99 1.99 3krzA1 GLU 147 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 3krzA1 GLU 147 HG3 0.05 0.13 0.03 -0.04 2.34 2.51 3krzA1 ALA 148 H 0.02 0.55 -0.14 -0.55 8.40 8.28 3krzA1 ALA 148 HA 0.01 0.10 0.55 -0.75 4.34 4.25 3krzA1 ALA 148 HB3 -0.07 0.00 0.14 -0.04 1.41 1.43 3krzA1 ALA 149 H 0.04 0.50 -0.25 -0.55 8.40 8.14 3krzA1 ALA 149 HA -0.04 -0.05 0.46 -0.75 4.34 3.95 3krzA1 ALA 149 HB3 0.03 0.03 0.07 -0.04 1.41 1.51 3krzA1 LYS 150 H 0.10 0.46 -0.07 -0.55 8.42 8.36 3krzA1 LYS 150 HA 0.15 0.22 0.61 -0.75 4.32 4.55 3krzA1 LYS 150 HB2 0.09 0.05 0.18 -0.04 1.87 2.14 3krzA1 LYS 150 HB3 0.07 0.08 0.22 -0.04 1.79 2.12 3krzA1 LYS 150 HG2 0.06 -0.07 -0.14 -0.04 1.46 1.27 3krzA1 LYS 150 HG3 0.06 0.02 0.08 -0.04 1.46 1.58 3krzA1 LYS 150 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 3krzA1 LYS 150 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 3krzA1 ARG 151 H 0.07 0.54 -0.14 -0.55 8.46 8.38 3krzA1 ARG 151 HA 0.06 -0.02 0.43 -0.75 4.34 4.06 3krzA1 ARG 151 HB2 0.04 0.18 0.20 -0.04 1.90 2.28 3krzA1 ARG 151 HB3 0.03 -0.13 -0.00 -0.04 1.80 1.66 3krzA1 ARG 151 HG2 0.03 -0.09 -0.04 -0.04 1.67 1.53 3krzA1 ARG 151 HG3 0.04 0.20 0.02 -0.04 1.67 1.89 3krzA1 ARG 151 HD2 0.01 0.26 -0.18 -0.04 3.22 3.26 3krzA1 ARG 151 HD3 -0.01 -0.08 -0.30 -0.04 3.22 2.78 3krzA1 ALA 152 H 0.12 0.59 -0.14 -0.55 8.40 8.42 3krzA1 ALA 152 HA 0.28 -0.07 0.42 -0.75 4.34 4.21 3krzA1 ALA 152 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 3krzA1 ASN 153 H 0.37 0.60 -0.17 -0.55 8.53 8.78 3krzA1 ASN 153 HA 0.15 0.10 0.52 -0.75 4.76 4.77 3krzA1 ASN 153 HB2 0.15 0.11 0.20 -0.04 2.88 3.30 3krzA1 ASN 153 HB3 0.08 0.10 0.17 -0.04 2.79 3.11 3krzA1 ASN 153 HD21 -0.13 -0.08 -0.02 -0.04 7.03 6.76 3krzA1 ASN 153 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.65 3krzA1 LEU 154 H 0.10 0.41 -0.18 -0.55 8.37 8.15 3krzA1 LEU 154 HA 0.01 0.05 0.49 -0.75 4.35 4.15 3krzA1 LEU 154 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 3krzA1 LEU 154 HB3 0.02 -0.09 0.02 -0.04 1.64 1.55 3krzA1 LEU 154 HG 0.04 0.19 0.07 -0.04 1.64 1.90 3krzA1 LEU 154 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 3krzA1 LEU 154 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3krzA1 ALA 155 H 0.10 0.50 -0.12 -0.55 8.40 8.34 3krzA1 ALA 155 HA -0.03 0.04 0.64 -0.75 4.34 4.23 3krzA1 ALA 155 HB3 0.09 -0.03 0.06 -0.04 1.41 1.48 3krzA1 GLY 156 H 0.04 0.33 -0.53 -0.55 8.43 7.72 3krzA1 GLY 156 HA2 -0.05 0.11 0.25 -0.51 4.01 3.81 3krzA1 GLY 156 HA3 -0.10 0.04 0.55 -0.51 4.01 3.99 3krzA1 TYR 157 H 0.10 0.21 -0.09 -0.55 8.29 7.95 3krzA1 TYR 157 HA 0.04 -0.03 0.44 -0.75 4.56 4.26 3krzA1 TYR 157 HB2 0.25 0.02 -0.08 -0.04 3.06 3.21 3krzA1 TYR 157 HB3 0.10 0.03 -0.04 -0.04 2.98 3.03 3krzA1 TYR 157 HD2 0.01 0.10 -0.21 -0.04 7.15 7.01 3krzA1 TYR 157 HE2 -0.08 -0.03 -0.10 -0.04 6.85 6.60 3krzA1 ASP 158 H 0.15 0.35 0.37 -0.55 8.40 8.72 3krzA1 ASP 158 HA 0.07 0.15 0.67 -0.75 4.63 4.76 3krzA1 ASP 158 HB2 0.05 -0.04 0.10 -0.04 2.71 2.79 3krzA1 ASP 158 HB3 0.04 -0.02 0.06 -0.04 2.70 2.73 3krzA1 VAL 159 H 0.20 0.30 0.15 -0.55 8.24 8.34 3krzA1 VAL 159 HA 0.20 0.36 0.82 -0.75 4.13 4.75 3krzA1 VAL 159 HB -0.23 -0.14 -0.13 -0.04 2.12 1.58 3krzA1 VAL 159 HG13 -0.99 -0.02 -0.35 -0.04 0.97 -0.44 3krzA1 VAL 159 HG23 -0.12 0.01 -0.33 -0.04 0.95 0.46 3krzA1 VAL 160 H -0.34 0.56 0.21 -0.55 8.24 8.13 3krzA1 VAL 160 HA -0.48 0.14 0.98 -0.75 4.13 4.01 3krzA1 VAL 160 HB -1.99 0.07 -0.05 -0.04 2.12 0.11 3krzA1 VAL 160 HG13 -1.23 0.04 0.03 -0.04 0.97 -0.23 3krzA1 VAL 160 HG23 -0.55 -0.02 -0.04 -0.04 0.95 0.30 3krzA1 GLU 161 H -0.27 0.76 0.35 -0.55 8.60 8.89 3krzA1 GLU 161 HA -0.07 0.29 1.00 -0.75 4.29 4.76 3krzA1 GLU 161 HB2 -0.06 0.00 -0.21 -0.04 2.09 1.78 3krzA1 GLU 161 HB3 -0.11 -0.03 -0.06 -0.04 1.99 1.76 3krzA1 GLU 161 HG2 -0.05 -0.05 -0.53 -0.04 2.34 1.68 3krzA1 GLU 161 HG3 0.04 -0.01 -0.37 -0.04 2.34 1.96 3krzA1 ILE 162 H -0.06 0.65 0.30 -0.55 8.25 8.60 3krzA1 ILE 162 HA 0.02 0.17 0.83 -0.75 4.18 4.44 3krzA1 ILE 162 HB -0.10 0.00 0.20 -0.04 1.89 1.95 3krzA1 ILE 162 HG12 -0.13 0.00 -0.06 -0.04 1.49 1.26 3krzA1 ILE 162 HG13 -0.14 0.00 -0.13 -0.04 1.21 0.90 3krzA1 ILE 162 HG23 -0.25 -0.02 -0.19 -0.04 0.93 0.43 3krzA1 ILE 162 HD13 -0.17 0.02 -0.10 -0.04 0.88 0.59 3krzA1 HIS 163 H 0.19 0.69 0.24 -0.55 8.41 8.98 3krzA1 HIS 163 HA -0.02 0.01 0.58 -0.75 4.63 4.46 3krzA1 HIS 163 HB2 0.03 0.10 -0.06 -0.04 3.26 3.29 3krzA1 HIS 163 HB3 0.10 -0.10 0.24 -0.04 3.20 3.40 3krzA1 HIS 163 HD2 0.02 -0.04 -0.11 -0.04 6.97 6.79 3krzA1 HIS 163 HE1 -0.36 -0.08 -0.36 -0.04 7.75 6.92 3krzA1 ALA 164 H 0.10 0.65 0.30 -0.55 8.40 8.91 3krzA1 ALA 164 HA 0.03 0.02 0.77 -0.75 4.34 4.41 3krzA1 ALA 164 HB3 -0.08 0.04 -0.00 -0.04 1.41 1.33 3krzA1 ALA 165 H 0.26 0.10 -0.35 -0.55 8.40 7.87 3krzA1 ALA 165 HA -0.14 0.12 0.78 -0.75 4.34 4.35 3krzA1 ALA 165 HB3 -0.11 -0.01 -0.45 -0.04 1.41 0.80 3krzA1 HIS 166 H 0.25 0.20 0.03 -0.55 8.41 8.34 3krzA1 HIS 166 HA 0.05 0.28 0.32 -0.75 4.63 4.53 3krzA1 HIS 166 HB2 0.22 0.04 -0.35 -0.04 3.26 3.13 3krzA1 HIS 166 HB3 -0.01 0.06 0.10 -0.04 3.20 3.30 3krzA1 HIS 166 HD2 0.11 0.09 -0.04 -0.04 6.97 7.10 3krzA1 HIS 166 HE1 0.11 0.02 -0.08 -0.04 7.75 7.77 3krzA1 GLY 167 H 0.63 -0.02 -0.42 -0.55 8.43 8.07 3krzA1 GLY 167 HA2 -0.53 -0.08 0.07 -0.51 4.01 2.96 3krzA1 GLY 167 HA3 -0.33 0.39 -0.03 -0.51 4.01 3.53 3krzA1 TYR 168 H -0.15 0.26 -0.41 -0.55 8.29 7.44 3krzA1 TYR 168 HA -0.01 0.30 0.50 -0.75 4.56 4.59 3krzA1 TYR 168 HB2 -0.17 -0.00 0.01 -0.04 3.06 2.86 3krzA1 TYR 168 HB3 0.00 0.07 0.17 -0.04 2.98 3.18 3krzA1 TYR 168 HD2 -0.30 0.10 -0.06 -0.04 7.15 6.86 3krzA1 TYR 168 HE2 0.18 -0.01 -0.06 -0.04 6.85 6.91 3krzA1 LEU 169 H 0.28 0.64 0.17 -0.55 8.37 8.91 3krzA1 LEU 169 HA 0.15 0.05 0.09 -0.75 4.35 3.89 3krzA1 LEU 169 HB2 0.21 -0.06 0.00 -0.04 1.64 1.74 3krzA1 LEU 169 HB3 0.28 -0.01 0.13 -0.04 1.64 1.99 3krzA1 LEU 169 HG 0.26 0.01 -0.24 -0.04 1.64 1.63 3krzA1 LEU 169 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 3krzA1 LEU 169 HD23 -0.33 -0.00 -0.08 -0.04 0.89 0.44 3krzA1 ILE 170 H 0.22 0.17 -0.02 -0.55 8.25 8.07 3krzA1 ILE 170 HA 0.40 0.06 0.40 -0.75 4.18 4.28 3krzA1 ILE 170 HB 0.02 0.02 0.11 -0.04 1.89 1.99 3krzA1 ILE 170 HG12 -0.48 0.00 -0.08 -0.04 1.49 0.89 3krzA1 ILE 170 HG13 0.06 -0.08 0.03 -0.04 1.21 1.18 3krzA1 ILE 170 HG23 -0.13 0.01 -0.10 -0.04 0.93 0.67 3krzA1 ILE 170 HD13 -0.51 0.05 -0.13 -0.04 0.88 0.25 3krzA1 HIS 171 H 0.19 0.07 -0.37 -0.55 8.41 7.75 3krzA1 HIS 171 HA -0.01 0.07 0.45 -0.75 4.63 4.38 3krzA1 HIS 171 HB2 -0.01 0.05 -0.31 -0.04 3.26 2.95 3krzA1 HIS 171 HB3 -0.02 0.14 -0.24 -0.04 3.20 3.04 3krzA1 HIS 171 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 3krzA1 HIS 171 HE1 0.01 0.04 -0.16 -0.04 7.75 7.60 3krzA1 GLU 172 H 0.10 0.52 -0.40 -0.55 8.60 8.28 3krzA1 GLU 172 HA -0.11 -0.04 0.26 -0.75 4.29 3.66 3krzA1 GLU 172 HB2 -0.03 0.08 0.10 -0.04 2.09 2.20 3krzA1 GLU 172 HB3 -0.16 0.00 0.02 -0.04 1.99 1.80 3krzA1 GLU 172 HG2 -0.15 0.02 0.03 -0.04 2.34 2.20 3krzA1 GLU 172 HG3 -0.11 0.07 -0.14 -0.04 2.34 2.12 3krzA1 PHE 173 H 0.33 0.33 -0.13 -0.55 8.34 8.31 3krzA1 PHE 173 HA 0.00 0.03 0.67 -0.75 4.62 4.56 3krzA1 PHE 173 HB2 0.15 0.04 0.21 -0.04 3.15 3.51 3krzA1 PHE 173 HB3 0.10 0.11 0.10 -0.04 3.06 3.33 3krzA1 PHE 173 HD2 -0.01 0.23 0.07 -0.04 7.28 7.53 3krzA1 PHE 173 HE2 -0.40 -0.06 -0.05 -0.04 7.38 6.83 3krzA1 PHE 173 HZ -0.51 -0.03 -0.08 -0.04 7.32 6.66 3krzA1 LEU 174 H 0.15 0.32 -0.18 -0.55 8.37 8.11 3krzA1 LEU 174 HA -0.05 0.09 0.24 -0.75 4.35 3.88 3krzA1 LEU 174 HB2 0.04 0.03 0.16 -0.04 1.64 1.83 3krzA1 LEU 174 HB3 -0.22 -0.11 -0.00 -0.04 1.64 1.27 3krzA1 LEU 174 HG -0.09 0.14 0.01 -0.04 1.64 1.66 3krzA1 LEU 174 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.59 3krzA1 LEU 174 HD23 -0.86 0.02 -0.08 -0.04 0.89 -0.07 3krzA1 SER 175 H 0.10 0.42 -0.17 -0.55 8.46 8.27 3krzA1 SER 175 HA 0.13 0.13 0.67 -0.75 4.49 4.67 3krzA1 SER 175 HB2 0.15 -0.02 0.05 -0.04 3.95 4.09 3krzA1 SER 175 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 3krzA1 PRO 176 HA 0.02 0.22 0.54 -0.51 4.44 4.71 3krzA1 PRO 176 HB2 0.02 0.18 0.06 -0.04 2.28 2.50 3krzA1 PRO 176 HB3 0.02 0.01 0.16 -0.04 2.02 2.16 3krzA1 PRO 176 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 3krzA1 PRO 176 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 3krzA1 PRO 176 HD2 0.06 -0.07 0.22 -0.04 3.68 3.84 3krzA1 PRO 176 HD3 0.12 0.26 0.30 -0.04 3.65 4.29 3krzA1 LEU 177 H 0.01 -0.05 -0.37 -0.55 8.37 7.41 3krzA1 LEU 177 HA -0.01 0.16 0.44 -0.75 4.35 4.18 3krzA1 LEU 177 HB2 -0.02 -0.10 -0.06 -0.04 1.64 1.42 3krzA1 LEU 177 HB3 -0.02 0.06 -0.05 -0.04 1.64 1.58 3krzA1 LEU 177 HG 0.01 -0.01 -0.33 -0.04 1.64 1.27 3krzA1 LEU 177 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 3krzA1 LEU 177 HD23 0.00 0.07 -0.11 -0.04 0.89 0.80 3krzA1 SER 178 H -0.04 0.27 -0.26 -0.55 8.46 7.87 3krzA1 SER 178 HA -0.08 0.21 0.84 -0.75 4.49 4.70 3krzA1 SER 178 HB2 -0.14 -0.03 0.07 -0.04 3.95 3.81 3krzA1 SER 178 HB3 -0.12 -0.02 -0.08 -0.04 3.93 3.67 3krzA1 ASN 179 H -0.05 0.30 -0.02 -0.55 8.53 8.21 3krzA1 ASN 179 HA -0.17 -0.00 0.85 -0.75 4.76 4.68 3krzA1 ASN 179 HB2 -0.12 0.22 0.20 -0.04 2.88 3.14 3krzA1 ASN 179 HB3 -0.01 0.05 0.11 -0.04 2.79 2.91 3krzA1 ASN 179 HD21 0.18 0.52 0.26 -0.04 7.03 7.95 3krzA1 ASN 179 HD22 0.13 0.52 0.28 -0.04 7.74 8.63 3krzA1 LYS 180 H -0.09 0.18 -0.10 -0.55 8.42 7.86 3krzA1 LYS 180 HA -0.02 0.26 0.86 -0.75 4.32 4.66 3krzA1 LYS 180 HB2 -0.04 -0.03 -0.03 -0.04 1.87 1.72 3krzA1 LYS 180 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.82 3krzA1 LYS 180 HG2 -0.05 0.00 -0.36 -0.04 1.46 1.01 3krzA1 LYS 180 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 3krzA1 LYS 180 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 3krzA1 LYS 180 HD3 -0.03 0.18 -0.35 -0.04 1.68 1.45 3krzA1 LYS 180 HE2 -0.03 0.11 -0.25 -0.04 2.99 2.78 3krzA1 LYS 180 HE3 -0.02 -0.08 -0.09 -0.04 2.99 2.76 3krzA1 ARG 181 H -0.04 0.08 -0.26 -0.55 8.46 7.68 3krzA1 ARG 181 HA -0.01 0.08 0.34 -0.75 4.34 4.00 3krzA1 ARG 181 HB2 0.05 0.04 -0.23 -0.04 1.90 1.72 3krzA1 ARG 181 HB3 0.05 -0.23 -0.04 -0.04 1.80 1.54 3krzA1 ARG 181 HG2 -0.06 0.13 0.05 -0.04 1.67 1.75 3krzA1 ARG 181 HG3 -0.12 -0.05 -0.06 -0.04 1.67 1.40 3krzA1 ARG 181 HD2 -0.19 0.02 0.06 -0.04 3.22 3.07 3krzA1 ARG 181 HD3 0.13 0.07 -0.18 -0.04 3.22 3.20 3krzA1 LYS 182 H 0.02 0.09 0.14 -0.55 8.42 8.11 3krzA1 LYS 182 HA 0.02 0.22 0.74 -0.75 4.32 4.54 3krzA1 LYS 182 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 3krzA1 LYS 182 HB3 0.01 0.00 0.17 -0.04 1.79 1.92 3krzA1 LYS 182 HG2 -0.00 0.09 -0.11 -0.04 1.46 1.39 3krzA1 LYS 182 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 3krzA1 LYS 182 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 3krzA1 LYS 182 HD3 0.01 0.14 -0.17 -0.04 1.68 1.61 3krzA1 LYS 182 HE2 -0.00 0.14 -0.06 -0.04 2.99 3.03 3krzA1 LYS 182 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 3krzA1 ASP 183 H 0.05 -0.06 -0.08 -0.55 8.40 7.77 3krzA1 ASP 183 HA 0.03 0.30 0.86 -0.75 4.63 5.06 3krzA1 ASP 183 HB2 0.07 -0.04 0.22 -0.04 2.71 2.92 3krzA1 ASP 183 HB3 0.05 0.07 0.06 -0.04 2.70 2.84 3krzA1 GLU 184 H 0.03 0.14 0.13 -0.55 8.60 8.36 3krzA1 GLU 184 HA -0.05 0.17 0.35 -0.75 4.29 4.01 3krzA1 GLU 184 HB2 -0.18 0.06 0.14 -0.04 2.09 2.07 3krzA1 GLU 184 HB3 -0.07 0.02 0.11 -0.04 1.99 2.01 3krzA1 GLU 184 HG2 -0.45 0.01 -0.16 -0.04 2.34 1.70 3krzA1 GLU 184 HG3 -0.27 0.05 -0.02 -0.04 2.34 2.06 3krzA1 TYR 185 H 0.19 -0.08 -0.51 -0.55 8.29 7.34 3krzA1 TYR 185 HA 0.09 0.36 0.85 -0.75 4.56 5.11 3krzA1 TYR 185 HB2 0.15 -0.07 -0.01 -0.04 3.06 3.09 3krzA1 TYR 185 HB3 0.32 0.05 0.13 -0.04 2.98 3.44 3krzA1 TYR 185 HD2 0.02 -0.06 -0.02 -0.04 7.15 7.05 3krzA1 TYR 185 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 3krzA1 GLY 186 H 0.09 0.43 -0.35 -0.55 8.43 8.05 3krzA1 GLY 186 HA2 0.10 0.26 0.58 -0.51 4.01 4.44 3krzA1 GLY 186 HA3 0.07 0.02 0.07 -0.51 4.01 3.66 3krzA1 ASN 187 H 0.04 0.24 0.02 -0.55 8.53 8.28 3krzA1 ASN 187 HA 0.02 0.00 0.37 -0.75 4.76 4.40 3krzA1 ASN 187 HB2 0.02 0.00 -0.06 -0.04 2.88 2.80 3krzA1 ASN 187 HB3 0.02 0.00 0.39 -0.04 2.79 3.16 3krzA1 ASN 187 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 3krzA1 ASN 187 HD22 0.01 0.00 0.02 -0.04 7.74 7.72 3krzA1 SER 188 H 0.02 0.31 0.09 -0.55 8.46 8.34 3krzA1 SER 188 HA 0.02 0.11 0.28 -0.75 4.49 4.15 3krzA1 SER 188 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 3krzA1 SER 188 HB3 0.01 0.09 0.12 -0.04 3.93 4.11 3krzA1 ILE 189 H 0.01 0.16 0.17 -0.55 8.25 8.04 3krzA1 ILE 189 HA 0.11 0.17 0.40 -0.75 4.18 4.10 3krzA1 ILE 189 HB -0.05 0.04 0.14 -0.04 1.89 1.98 3krzA1 ILE 189 HG12 -0.11 0.02 -0.14 -0.04 1.49 1.21 3krzA1 ILE 189 HG13 -0.19 0.05 0.07 -0.04 1.21 1.09 3krzA1 ILE 189 HG23 -0.03 0.01 0.05 -0.04 0.93 0.91 3krzA1 ILE 189 HD13 -0.39 0.01 0.02 -0.04 0.88 0.48 3krzA1 GLU 190 H 0.03 0.06 -0.17 -0.55 8.60 7.98 3krzA1 GLU 190 HA 0.08 0.12 0.36 -0.75 4.29 4.09 3krzA1 GLU 190 HB2 0.01 0.07 -0.00 -0.04 2.09 2.13 3krzA1 GLU 190 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 3krzA1 GLU 190 HG2 0.01 -0.04 -0.11 -0.04 2.34 2.16 3krzA1 GLU 190 HG3 -0.00 0.07 -0.06 -0.04 2.34 2.30 3krzA1 ASN 191 H 0.04 0.03 -0.43 -0.55 8.53 7.62 3krzA1 ASN 191 HA -0.02 0.12 0.56 -0.75 4.76 4.66 3krzA1 ASN 191 HB2 0.04 0.01 -0.18 -0.04 2.88 2.70 3krzA1 ASN 191 HB3 0.03 -0.09 -0.47 -0.04 2.79 2.22 3krzA1 ASN 191 HD21 -0.02 -0.09 -0.00 -0.04 7.03 6.88 3krzA1 ASN 191 HD22 0.01 0.38 0.06 -0.04 7.74 8.14 3krzA1 ARG 192 H 0.12 0.54 -0.26 -0.55 8.46 8.30 3krzA1 ARG 192 HA 0.20 0.21 0.42 -0.75 4.34 4.42 3krzA1 ARG 192 HB2 0.26 -0.00 0.05 -0.04 1.90 2.17 3krzA1 ARG 192 HB3 0.18 0.13 0.02 -0.04 1.80 2.09 3krzA1 ARG 192 HG2 0.11 -0.03 -0.06 -0.04 1.67 1.65 3krzA1 ARG 192 HG3 0.11 0.11 -0.32 -0.04 1.67 1.53 3krzA1 ARG 192 HD2 0.12 0.06 -0.23 -0.04 3.22 3.12 3krzA1 ARG 192 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.17 3krzA1 ALA 193 H 0.16 0.39 -0.39 -0.55 8.40 8.02 3krzA1 ALA 193 HA -0.14 0.02 0.55 -0.75 4.34 4.03 3krzA1 ALA 193 HB3 0.16 0.02 0.05 -0.04 1.41 1.60 3krzA1 ARG 194 H 0.07 0.45 -0.58 -0.55 8.46 7.84 3krzA1 ARG 194 HA -0.01 0.03 0.20 -0.75 4.34 3.81 3krzA1 ARG 194 HB2 -0.09 0.12 0.23 -0.04 1.90 2.11 3krzA1 ARG 194 HB3 -0.05 0.03 0.14 -0.04 1.80 1.88 3krzA1 ARG 194 HG2 -0.07 -0.10 -0.18 -0.04 1.67 1.28 3krzA1 ARG 194 HG3 -0.11 -0.01 0.02 -0.04 1.67 1.53 3krzA1 ARG 194 HD2 -1.35 -0.07 -0.13 -0.04 3.22 1.62 3krzA1 ARG 194 HD3 -0.42 -0.07 -0.06 -0.04 3.22 2.63 3krzA1 PHE 195 H 0.23 0.29 -0.18 -0.55 8.34 8.12 3krzA1 PHE 195 HA -0.06 0.03 0.39 -0.75 4.62 4.23 3krzA1 PHE 195 HB2 -0.65 0.03 0.07 -0.04 3.15 2.56 3krzA1 PHE 195 HB3 -0.44 0.08 0.07 -0.04 3.06 2.73 3krzA1 PHE 195 HD2 -0.41 0.03 -0.04 -0.04 7.28 6.82 3krzA1 PHE 195 HE2 -0.18 -0.04 -0.14 -0.04 7.38 6.98 3krzA1 PHE 195 HZ -0.10 -0.03 -0.13 -0.04 7.32 7.02 3krzA1 LEU 196 H -0.11 0.22 -0.20 -0.55 8.37 7.73 3krzA1 LEU 196 HA -0.49 -0.03 0.43 -0.75 4.35 3.50 3krzA1 LEU 196 HB2 -0.21 -0.04 0.05 -0.04 1.64 1.40 3krzA1 LEU 196 HB3 -0.17 0.19 0.09 -0.04 1.64 1.70 3krzA1 LEU 196 HG -0.16 0.06 -0.33 -0.04 1.64 1.17 3krzA1 LEU 196 HD13 -0.23 -0.03 -0.04 -0.04 0.93 0.59 3krzA1 LEU 196 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.59 3krzA1 ILE 197 H -0.10 0.64 -0.16 -0.55 8.25 8.08 3krzA1 ILE 197 HA -0.09 0.03 0.40 -0.75 4.18 3.77 3krzA1 ILE 197 HB -0.04 0.08 0.08 -0.04 1.89 1.97 3krzA1 ILE 197 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 3krzA1 ILE 197 HG13 -0.05 0.04 -0.01 -0.04 1.21 1.15 3krzA1 ILE 197 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3krzA1 ILE 197 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 3krzA1 GLU 198 H -0.08 0.63 -0.11 -0.55 8.60 8.49 3krzA1 GLU 198 HA -0.04 0.02 0.44 -0.75 4.29 3.95 3krzA1 GLU 198 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 3krzA1 GLU 198 HB3 0.02 -0.08 0.00 -0.04 1.99 1.89 3krzA1 GLU 198 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3krzA1 GLU 198 HG3 0.02 0.14 0.05 -0.04 2.34 2.51 3krzA1 VAL 199 H -0.38 0.59 -0.11 -0.55 8.24 7.79 3krzA1 VAL 199 HA -0.26 -0.01 0.46 -0.75 4.13 3.56 3krzA1 VAL 199 HB -0.63 0.12 0.15 -0.04 2.12 1.72 3krzA1 VAL 199 HG13 -0.83 -0.02 -0.14 -0.04 0.97 -0.06 3krzA1 VAL 199 HG23 -1.14 0.03 -0.01 -0.04 0.95 -0.21 3krzA1 ILE 200 H -0.22 0.63 -0.11 -0.55 8.25 8.01 3krzA1 ILE 200 HA -0.13 -0.01 0.36 -0.75 4.18 3.64 3krzA1 ILE 200 HB -0.10 0.11 0.15 -0.04 1.89 2.01 3krzA1 ILE 200 HG12 -0.11 -0.03 -0.04 -0.04 1.49 1.26 3krzA1 ILE 200 HG13 -0.19 -0.02 0.02 -0.04 1.21 0.98 3krzA1 ILE 200 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.71 3krzA1 ILE 200 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.60 3krzA1 ASP 201 H -0.07 0.61 -0.11 -0.55 8.40 8.28 3krzA1 ASP 201 HA -0.01 0.04 0.36 -0.75 4.63 4.27 3krzA1 ASP 201 HB2 -0.03 0.07 0.17 -0.04 2.71 2.87 3krzA1 ASP 201 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 3krzA1 GLU 202 H -0.04 0.56 -0.14 -0.55 8.60 8.43 3krzA1 GLU 202 HA 0.02 0.00 0.49 -0.75 4.29 4.05 3krzA1 GLU 202 HB2 0.00 0.05 0.08 -0.04 2.09 2.18 3krzA1 GLU 202 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 3krzA1 GLU 202 HG2 0.05 0.04 -0.19 -0.04 2.34 2.21 3krzA1 GLU 202 HG3 0.05 -0.05 0.01 -0.04 2.34 2.31 3krzA1 VAL 203 H -0.03 0.65 -0.09 -0.55 8.24 8.22 3krzA1 VAL 203 HA 0.04 0.01 0.46 -0.75 4.13 3.89 3krzA1 VAL 203 HB -0.07 0.13 0.15 -0.04 2.12 2.28 3krzA1 VAL 203 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 3krzA1 VAL 203 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.81 3krzA1 ARG 204 H 0.02 0.64 -0.11 -0.55 8.46 8.46 3krzA1 ARG 204 HA 0.17 0.11 0.37 -0.75 4.34 4.23 3krzA1 ARG 204 HB2 0.04 0.07 0.12 -0.04 1.90 2.09 3krzA1 ARG 204 HB3 0.07 -0.04 0.06 -0.04 1.80 1.85 3krzA1 ARG 204 HG2 0.08 0.04 0.06 -0.04 1.67 1.80 3krzA1 ARG 204 HG3 0.03 0.09 0.08 -0.04 1.67 1.82 3krzA1 ARG 204 HD2 0.02 0.10 0.03 -0.04 3.22 3.33 3krzA1 ARG 204 HD3 0.01 -0.09 -0.10 -0.04 3.22 3.00 3krzA1 LYS 205 H 0.05 0.31 -0.36 -0.55 8.42 7.87 3krzA1 LYS 205 HA 0.05 0.00 0.46 -0.75 4.32 4.08 3krzA1 LYS 205 HB2 0.05 0.19 0.14 -0.04 1.87 2.21 3krzA1 LYS 205 HB3 0.04 0.00 0.06 -0.04 1.79 1.85 3krzA1 LYS 205 HG2 0.03 0.00 0.08 -0.04 1.46 1.53 3krzA1 LYS 205 HG3 0.03 -0.12 0.02 -0.04 1.46 1.35 3krzA1 LYS 205 HD2 0.03 0.00 0.05 -0.04 1.69 1.73 3krzA1 LYS 205 HD3 0.03 0.04 0.01 -0.04 1.68 1.71 3krzA1 LYS 205 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3krzA1 LYS 205 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 3krzA1 ASN 206 H 0.12 0.51 -0.49 -0.55 8.53 8.13 3krzA1 ASN 206 HA 0.09 0.09 0.75 -0.75 4.76 4.94 3krzA1 ASN 206 HB2 0.12 0.09 0.17 -0.04 2.88 3.22 3krzA1 ASN 206 HB3 0.13 -0.12 0.16 -0.04 2.79 2.93 3krzA1 ASN 206 HD21 0.06 -0.12 -0.08 -0.04 7.03 6.84 3krzA1 ASN 206 HD22 0.07 0.49 0.07 -0.04 7.74 8.33 3krzA1 TRP 207 H 0.22 0.33 -0.17 -0.55 7.97 7.81 3krzA1 TRP 207 HA 0.01 0.16 0.85 -0.75 4.62 4.88 3krzA1 TRP 207 HB2 0.00 -0.06 -0.20 -0.04 3.23 2.94 3krzA1 TRP 207 HB3 0.00 -0.02 -0.05 -0.04 3.23 3.12 3krzA1 TRP 207 HD1 -0.00 0.02 -0.22 -0.04 7.22 6.98 3krzA1 TRP 207 HE1 -0.02 0.18 -0.46 -0.04 10.20 9.85 3krzA1 TRP 207 HE3 0.01 0.16 0.03 -0.04 7.59 7.74 3krzA1 TRP 207 HZ2 -0.04 0.02 -0.58 -0.04 7.44 6.80 3krzA1 TRP 207 HZ3 0.03 -0.12 -0.27 -0.04 7.13 6.73 3krzA1 TRP 207 HH2 0.05 0.03 -0.51 -0.04 7.19 6.72 3krzA1 PRO 208 HA -0.14 -0.00 0.36 -0.51 4.44 4.15 3krzA1 PRO 208 HB2 -0.47 -0.02 0.05 -0.04 2.28 1.80 3krzA1 PRO 208 HB3 -0.24 -0.02 0.08 -0.04 2.02 1.80 3krzA1 PRO 208 HG2 -0.51 0.09 0.07 -0.04 2.03 1.64 3krzA1 PRO 208 HG3 -0.27 0.02 0.06 -0.04 2.03 1.81 3krzA1 PRO 208 HD2 -1.59 0.14 0.15 -0.04 3.68 2.33 3krzA1 PRO 208 HD3 -0.35 0.19 0.18 -0.04 3.65 3.63 3krzA1 GLU 209 H -0.06 0.09 0.20 -0.55 8.60 8.28 3krzA1 GLU 209 HA 0.03 0.20 0.40 -0.75 4.29 4.17 3krzA1 GLU 209 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 3krzA1 GLU 209 HB3 0.00 0.05 0.16 -0.04 1.99 2.16 3krzA1 ASN 210 H -0.10 0.01 -0.36 -0.55 8.53 7.53 3krzA1 ASN 210 HA -0.01 0.17 0.78 -0.75 4.76 4.95 3krzA1 ASN 210 HB2 -0.04 -0.05 0.17 -0.04 2.88 2.93 3krzA1 ASN 210 HB3 -0.04 -0.03 0.02 -0.04 2.79 2.70 3krzA1 ASN 210 HD21 -0.08 0.03 -0.03 -0.04 7.03 6.90 3krzA1 ASN 210 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.65 3krzA1 LYS 211 H -0.15 0.50 -0.25 -0.55 8.42 7.97 3krzA1 LYS 211 HA 0.01 0.14 0.93 -0.75 4.32 4.65 3krzA1 LYS 211 HB2 -0.79 0.04 0.06 -0.04 1.87 1.14 3krzA1 LYS 211 HB3 0.05 0.17 0.01 -0.04 1.79 1.98 3krzA1 LYS 211 HG2 -0.15 0.06 0.08 -0.04 1.46 1.40 3krzA1 LYS 211 HG3 -0.31 -0.19 -0.13 -0.04 1.46 0.79 3krzA1 LYS 211 HD2 -1.11 -0.10 0.01 -0.04 1.69 0.45 3krzA1 LYS 211 HD3 -0.77 0.10 -0.04 -0.04 1.68 0.93 3krzA1 LYS 211 HE2 -0.18 -0.01 0.02 -0.04 2.99 2.78 3krzA1 LYS 211 HE3 -0.29 -0.13 -0.01 -0.04 2.99 2.53 3krzA1 PRO 212 HA 0.21 0.06 0.31 -0.51 4.44 4.50 3krzA1 PRO 212 HB2 0.08 -0.09 -0.13 -0.04 2.28 2.10 3krzA1 PRO 212 HB3 0.27 -0.03 -0.06 -0.04 2.02 2.17 3krzA1 PRO 212 HG2 0.11 -0.02 -0.01 -0.04 2.03 2.07 3krzA1 PRO 212 HG3 0.13 0.16 -0.09 -0.04 2.03 2.19 3krzA1 PRO 212 HD2 0.15 0.31 0.26 -0.04 3.68 4.35 3krzA1 PRO 212 HD3 0.09 0.14 0.29 -0.04 3.65 4.13 3krzA1 ILE 213 H 0.19 0.14 0.21 -0.55 8.25 8.24 3krzA1 ILE 213 HA -0.09 0.28 0.96 -0.75 4.18 4.57 3krzA1 ILE 213 HB 0.06 -0.02 0.24 -0.04 1.89 2.13 3krzA1 ILE 213 HG12 -0.31 -0.02 -0.02 -0.04 1.49 1.10 3krzA1 ILE 213 HG13 0.22 0.12 -0.23 -0.04 1.21 1.27 3krzA1 ILE 213 HG23 -0.08 -0.03 -0.10 -0.04 0.93 0.68 3krzA1 ILE 213 HD13 0.07 0.03 -0.03 -0.04 0.88 0.91 3krzA1 PHE 214 H 0.04 0.73 0.37 -0.55 8.34 8.92 3krzA1 PHE 214 HA -0.04 0.23 0.96 -0.75 4.62 5.01 3krzA1 PHE 214 HB2 -0.08 -0.03 -0.04 -0.04 3.15 2.96 3krzA1 PHE 214 HB3 -0.06 -0.09 -0.13 -0.04 3.06 2.74 3krzA1 PHE 214 HD2 -0.02 -0.06 -0.50 -0.04 7.28 6.66 3krzA1 PHE 214 HE2 0.01 0.02 -0.26 -0.04 7.38 7.11 3krzA1 PHE 214 HZ 0.01 0.07 -0.24 -0.04 7.32 7.12 3krzA1 VAL 215 H 0.00 0.52 0.33 -0.55 8.24 8.55 3krzA1 VAL 215 HA -0.02 0.15 0.95 -0.75 4.13 4.46 3krzA1 VAL 215 HB -0.05 -0.03 0.05 -0.04 2.12 2.06 3krzA1 VAL 215 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.69 3krzA1 VAL 215 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 3krzA1 ARG 216 H -0.03 0.54 0.21 -0.55 8.46 8.63 3krzA1 ARG 216 HA -0.06 0.33 1.01 -0.75 4.34 4.87 3krzA1 ARG 216 HB2 -0.10 0.01 -0.02 -0.04 1.90 1.74 3krzA1 ARG 216 HB3 -0.13 -0.12 0.08 -0.04 1.80 1.59 3krzA1 ARG 216 HG2 -0.19 -0.12 -0.33 -0.04 1.67 0.99 3krzA1 ARG 216 HG3 -0.11 0.19 -0.06 -0.04 1.67 1.65 3krzA1 ARG 216 HD2 -0.43 -0.02 -0.13 -0.04 3.22 2.60 3krzA1 ARG 216 HD3 -0.39 -0.04 -0.16 -0.04 3.22 2.59 3krzA1 VAL 217 H -0.08 0.53 0.26 -0.55 8.24 8.40 3krzA1 VAL 217 HA -0.11 0.20 0.61 -0.75 4.13 4.07 3krzA1 VAL 217 HB -0.11 0.05 -0.15 -0.04 2.12 1.87 3krzA1 VAL 217 HG13 -0.07 0.03 -0.33 -0.04 0.97 0.56 3krzA1 VAL 217 HG23 -0.07 0.01 -0.19 -0.04 0.95 0.65 3krzA1 SER 218 H -0.29 0.32 0.04 -0.55 8.46 7.98 3krzA1 SER 218 HA -0.10 0.13 0.38 -0.75 4.49 4.14 3krzA1 SER 218 HB2 -0.75 0.06 0.14 -0.04 3.95 3.35 3krzA1 SER 218 HB3 -0.11 -0.06 -0.02 -0.04 3.93 3.70 3krzA1 ALA 219 H -0.27 0.81 0.20 -0.55 8.40 8.60 3krzA1 ALA 219 HA -0.20 0.14 0.33 -0.75 4.34 3.85 3krzA1 ALA 219 HB3 -0.39 0.01 0.06 -0.04 1.41 1.04 3krzA1 ASP 220 H -0.34 0.08 -0.33 -0.55 8.40 7.26 3krzA1 ASP 220 HA -0.29 0.21 0.44 -0.75 4.63 4.23 3krzA1 ASP 220 HB2 -0.86 0.06 -0.30 -0.04 2.71 1.57 3krzA1 ASP 220 HB3 -1.08 -0.01 0.02 -0.04 2.70 1.59 3krzA1 ASP 221 H -0.12 0.70 0.20 -0.55 8.40 8.64 3krzA1 ASP 221 HA 0.09 0.04 0.76 -0.75 4.63 4.77 3krzA1 ASP 221 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 3krzA1 ASP 221 HB3 0.05 0.10 0.07 -0.04 2.70 2.88 3krzA1 TYR 222 H -0.27 0.03 -0.07 -0.55 8.29 7.43 3krzA1 TYR 222 HA 0.06 0.00 0.26 -0.75 4.56 4.13 3krzA1 TYR 222 HB2 0.05 0.19 -0.04 -0.04 3.06 3.21 3krzA1 TYR 222 HB3 0.06 0.05 0.15 -0.04 2.98 3.20 3krzA1 TYR 222 HD2 0.09 0.03 -0.18 -0.04 7.15 7.05 3krzA1 TYR 222 HE2 0.17 -0.01 -0.07 -0.04 6.85 6.90 3krzA1 MET 223 H 0.05 0.08 -0.24 -0.55 8.47 7.81 3krzA1 MET 223 HA 0.07 0.16 0.76 -0.75 4.52 4.76 3krzA1 MET 223 HB2 0.04 -0.12 -0.15 -0.04 2.15 1.87 3krzA1 MET 223 HB3 0.03 0.11 -0.05 -0.04 2.03 2.08 3krzA1 MET 223 HG2 0.07 0.08 -0.09 -0.04 2.63 2.65 3krzA1 MET 223 HG3 0.09 0.19 -0.47 -0.04 2.56 2.33 3krzA1 MET 223 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 3krzA1 GLU 224 H 0.03 0.18 0.10 -0.55 8.60 8.37 3krzA1 GLU 224 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 3krzA1 GLU 224 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 3krzA1 GLU 224 HB3 0.01 0.05 0.02 -0.04 1.99 2.04 3krzA1 GLU 224 HG2 0.03 -0.05 0.08 -0.04 2.34 2.35 3krzA1 GLU 224 HG3 0.02 0.05 0.05 -0.04 2.34 2.43 3krzA1 GLY 225 H 0.01 0.11 0.18 -0.55 8.43 8.18 3krzA1 GLY 225 HA2 0.01 0.01 0.35 -0.51 4.01 3.86 3krzA1 GLY 225 HA3 0.01 0.17 0.52 -0.51 4.01 4.20 3krzA1 GLY 226 H 0.01 0.38 -0.34 -0.55 8.43 7.94 3krzA1 GLY 226 HA2 0.03 0.10 0.63 -0.51 4.01 4.26 3krzA1 GLY 226 HA3 0.02 -0.03 0.28 -0.51 4.01 3.77 3krzA1 ILE 227 H 0.06 0.07 0.14 -0.55 8.25 7.97 3krzA1 ILE 227 HA 0.02 0.12 0.54 -0.75 4.18 4.12 3krzA1 ILE 227 HB 0.02 -0.16 -0.03 -0.04 1.89 1.68 3krzA1 ILE 227 HG12 0.20 0.14 -0.05 -0.04 1.49 1.74 3krzA1 ILE 227 HG13 0.14 -0.11 0.04 -0.04 1.21 1.23 3krzA1 ILE 227 HG23 -0.02 0.06 -0.23 -0.04 0.93 0.69 3krzA1 ILE 227 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 3krzA1 ASN 228 H -0.04 0.15 0.28 -0.55 8.53 8.38 3krzA1 ASN 228 HA -0.10 0.11 0.68 -0.75 4.76 4.69 3krzA1 ASN 228 HB2 -0.01 -0.07 0.24 -0.04 2.88 2.99 3krzA1 ASN 228 HB3 -0.03 0.11 0.07 -0.04 2.79 2.90 3krzA1 ASN 228 HD21 -0.02 0.06 0.02 -0.04 7.03 7.05 3krzA1 ASN 228 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 3krzA1 ILE 229 H 0.00 0.15 0.21 -0.55 8.25 8.07 3krzA1 ILE 229 HA -0.04 0.17 0.42 -0.75 4.18 3.97 3krzA1 ILE 229 HB 0.22 0.02 0.15 -0.04 1.89 2.24 3krzA1 ILE 229 HG12 0.14 0.04 0.03 -0.04 1.49 1.65 3krzA1 ILE 229 HG13 0.05 0.02 -0.09 -0.04 1.21 1.14 3krzA1 ILE 229 HG23 0.07 0.01 0.06 -0.04 0.93 1.03 3krzA1 ILE 229 HD13 0.08 -0.01 0.10 -0.04 0.88 1.01 3krzA1 ASP 230 H -0.01 0.07 -0.11 -0.55 8.40 7.80 3krzA1 ASP 230 HA -0.02 0.13 0.40 -0.75 4.63 4.39 3krzA1 ASP 230 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.68 3krzA1 ASP 230 HB3 -0.03 0.08 0.03 -0.04 2.70 2.73 3krzA1 MET 231 H -0.06 0.02 -0.15 -0.55 8.47 7.73 3krzA1 MET 231 HA -0.19 0.09 0.50 -0.75 4.52 4.16 3krzA1 MET 231 HB2 -0.09 -0.02 0.16 -0.04 2.15 2.17 3krzA1 MET 231 HB3 -0.07 -0.04 0.17 -0.04 2.03 2.06 3krzA1 MET 231 HG2 -0.55 0.01 -0.03 -0.04 2.63 2.03 3krzA1 MET 231 HG3 -0.26 0.00 0.08 -0.04 2.56 2.34 3krzA1 MET 231 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.00 3krzA1 MET 232 H -0.05 0.48 -0.10 -0.55 8.47 8.25 3krzA1 MET 232 HA 0.13 0.04 0.45 -0.75 4.52 4.39 3krzA1 MET 232 HB2 -0.04 0.01 0.05 -0.04 2.15 2.13 3krzA1 MET 232 HB3 -0.04 0.08 0.11 -0.04 2.03 2.14 3krzA1 MET 232 HG2 -0.07 -0.08 -0.14 -0.04 2.63 2.30 3krzA1 MET 232 HG3 -0.01 0.03 -0.17 -0.04 2.56 2.37 3krzA1 MET 232 HE3 0.00 0.00 -0.09 -0.04 2.10 1.98 3krzA1 VAL 233 H -0.03 0.57 -0.10 -0.55 8.24 8.13 3krzA1 VAL 233 HA -0.01 0.01 0.46 -0.75 4.13 3.83 3krzA1 VAL 233 HB -0.03 0.10 0.18 -0.04 2.12 2.33 3krzA1 VAL 233 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 3krzA1 VAL 233 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 3krzA1 GLU 234 H -0.10 0.42 -0.15 -0.55 8.60 8.23 3krzA1 GLU 234 HA -0.06 0.04 0.44 -0.75 4.29 3.96 3krzA1 GLU 234 HB2 -0.31 0.16 0.19 -0.04 2.09 2.08 3krzA1 GLU 234 HB3 -0.17 -0.05 -0.01 -0.04 1.99 1.72 3krzA1 GLU 234 HG2 -0.08 -0.01 0.04 -0.04 2.34 2.26 3krzA1 GLU 234 HG3 -0.11 0.18 0.10 -0.04 2.34 2.47 3krzA1 TYR 235 H -0.14 0.46 -0.10 -0.55 8.29 7.96 3krzA1 TYR 235 HA -0.02 0.02 0.44 -0.75 4.56 4.25 3krzA1 TYR 235 HB2 -0.04 0.08 0.15 -0.04 3.06 3.21 3krzA1 TYR 235 HB3 -0.03 -0.05 -0.05 -0.04 2.98 2.82 3krzA1 TYR 235 HD2 -0.02 -0.05 -0.04 -0.04 7.15 7.00 3krzA1 TYR 235 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 3krzA1 ILE 236 H 0.07 0.62 -0.14 -0.55 8.25 8.24 3krzA1 ILE 236 HA 0.02 -0.01 0.35 -0.75 4.18 3.78 3krzA1 ILE 236 HB 0.01 0.08 0.12 -0.04 1.89 2.06 3krzA1 ILE 236 HG12 0.03 0.24 -0.00 -0.04 1.49 1.71 3krzA1 ILE 236 HG13 -0.01 -0.07 -0.08 -0.04 1.21 1.01 3krzA1 ILE 236 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 3krzA1 ILE 236 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 3krzA1 ASN 237 H 0.01 0.60 -0.14 -0.55 8.53 8.45 3krzA1 ASN 237 HA 0.00 0.05 0.49 -0.75 4.76 4.55 3krzA1 ASN 237 HB2 -0.01 0.10 0.15 -0.04 2.88 3.08 3krzA1 ASN 237 HB3 -0.00 -0.05 0.05 -0.04 2.79 2.75 3krzA1 ASN 237 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.92 3krzA1 ASN 237 HD22 -0.02 -0.07 -0.05 -0.04 7.74 7.56 3krzA1 MET 238 H 0.04 0.34 -0.44 -0.55 8.47 7.87 3krzA1 MET 238 HA 0.01 0.06 0.50 -0.75 4.52 4.34 3krzA1 MET 238 HB2 0.07 0.14 0.09 -0.04 2.15 2.40 3krzA1 MET 238 HB3 0.03 -0.08 0.07 -0.04 2.03 2.02 3krzA1 MET 238 HG2 0.03 -0.06 -0.01 -0.04 2.63 2.55 3krzA1 MET 238 HG3 0.05 0.33 0.08 -0.04 2.56 2.98 3krzA1 MET 238 HE3 0.02 -0.04 -0.23 -0.04 2.10 1.81 3krzA1 ILE 239 H 0.01 0.39 -0.29 -0.55 8.25 7.81 3krzA1 ILE 239 HA -0.01 0.21 0.92 -0.75 4.18 4.54 3krzA1 ILE 239 HB -0.03 -0.05 0.00 -0.04 1.89 1.77 3krzA1 ILE 239 HG12 -0.00 0.13 0.03 -0.04 1.49 1.61 3krzA1 ILE 239 HG13 -0.02 0.07 -0.29 -0.04 1.21 0.93 3krzA1 ILE 239 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 3krzA1 ILE 239 HD13 -0.05 -0.04 -0.15 -0.04 0.88 0.60 3krzA1 LYS 240 H -0.00 0.39 0.04 -0.55 8.42 8.30 3krzA1 LYS 240 HA -0.01 -0.02 0.17 -0.75 4.32 3.72 3krzA1 LYS 240 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 3krzA1 LYS 240 HB3 -0.01 0.02 0.03 -0.04 1.79 1.80 3krzA1 LYS 240 HG2 -0.00 0.07 0.11 -0.04 1.46 1.61 3krzA1 LYS 240 HG3 -0.00 -0.01 -0.14 -0.04 1.46 1.27 3krzA1 LYS 240 HD2 -0.00 0.17 -0.02 -0.04 1.69 1.80 3krzA1 LYS 240 HD3 -0.00 -0.12 -0.04 -0.04 1.68 1.47 3krzA1 LYS 240 HE2 -0.00 -0.02 0.09 -0.04 2.99 3.01 3krzA1 LYS 240 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 3krzA1 ASP 241 H 0.00 0.09 -0.44 -0.55 8.40 7.51 3krzA1 ASP 241 HA 0.01 0.18 0.62 -0.75 4.63 4.68 3krzA1 ASP 241 HB2 0.00 -0.01 -0.00 -0.04 2.71 2.66 3krzA1 ASP 241 HB3 0.01 -0.01 0.11 -0.04 2.70 2.76 3krzA1 LYS 242 H 0.00 0.50 -0.24 -0.55 8.42 8.13 3krzA1 LYS 242 HA 0.02 0.20 0.88 -0.75 4.32 4.66 3krzA1 LYS 242 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 3krzA1 LYS 242 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 3krzA1 LYS 242 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 3krzA1 LYS 242 HG3 0.00 -0.08 -0.28 -0.04 1.46 1.06 3krzA1 LYS 242 HD2 -0.01 0.02 0.00 -0.04 1.69 1.65 3krzA1 LYS 242 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 3krzA1 LYS 242 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 3krzA1 LYS 242 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3krzA1 VAL 243 H 0.01 0.26 -0.06 -0.55 8.24 7.90 3krzA1 VAL 243 HA 0.05 0.18 0.89 -0.75 4.13 4.50 3krzA1 VAL 243 HB 0.02 -0.02 -0.02 -0.04 2.12 2.06 3krzA1 VAL 243 HG13 -0.02 -0.01 -0.27 -0.04 0.97 0.63 3krzA1 VAL 243 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.66 3krzA1 ASP 244 H 0.10 0.65 0.35 -0.55 8.40 8.95 3krzA1 ASP 244 HA 0.03 0.27 0.77 -0.75 4.63 4.94 3krzA1 ASP 244 HB2 0.22 -0.01 0.04 -0.04 2.71 2.93 3krzA1 ASP 244 HB3 0.11 -0.02 0.03 -0.04 2.70 2.78 3krzA1 LEU 245 H -0.04 0.24 0.19 -0.55 8.37 8.21 3krzA1 LEU 245 HA -0.18 0.28 0.64 -0.75 4.35 4.34 3krzA1 LEU 245 HB2 -0.39 0.16 -0.35 -0.04 1.64 1.01 3krzA1 LEU 245 HB3 -1.35 -0.09 -0.18 -0.04 1.64 -0.03 3krzA1 LEU 245 HG -0.32 0.05 -0.50 -0.04 1.64 0.84 3krzA1 LEU 245 HD13 -0.36 0.01 -0.30 -0.04 0.93 0.24 3krzA1 LEU 245 HD23 -0.75 -0.07 -0.62 -0.04 0.89 -0.59 3krzA1 ILE 246 H -0.15 0.72 0.24 -0.55 8.25 8.51 3krzA1 ILE 246 HA -0.10 0.20 1.05 -0.75 4.18 4.57 3krzA1 ILE 246 HB -0.07 -0.00 0.12 -0.04 1.89 1.89 3krzA1 ILE 246 HG12 -0.06 0.10 -0.13 -0.04 1.49 1.35 3krzA1 ILE 246 HG13 -0.04 -0.02 -0.10 -0.04 1.21 1.02 3krzA1 ILE 246 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 3krzA1 ILE 246 HD13 -0.05 0.02 -0.23 -0.04 0.88 0.59 3krzA1 ASP 247 H -0.09 0.67 0.19 -0.55 8.40 8.62 3krzA1 ASP 247 HA -0.10 -0.02 0.61 -0.75 4.63 4.37 3krzA1 ASP 247 HB2 -0.04 0.05 -0.15 -0.04 2.71 2.52 3krzA1 ASP 247 HB3 -0.04 -0.05 -0.01 -0.04 2.70 2.56 3krzA1 VAL 248 H -0.05 0.52 0.28 -0.55 8.24 8.43 3krzA1 VAL 248 HA -0.05 0.05 0.52 -0.75 4.13 3.90 3krzA1 VAL 248 HB -0.01 0.05 0.25 -0.04 2.12 2.37 3krzA1 VAL 248 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 3krzA1 VAL 248 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.84 3krzA1 SER 249 H -0.05 0.57 0.38 -0.55 8.46 8.82 3krzA1 SER 249 HA 0.02 0.15 0.83 -0.75 4.49 4.74 3krzA1 SER 249 HB2 0.07 0.00 -0.14 -0.04 3.95 3.83 3krzA1 SER 249 HB3 0.05 0.05 0.06 -0.04 3.93 4.05 3krzA1 SER 250 H 0.18 0.35 0.28 -0.55 8.46 8.72 3krzA1 SER 250 HA -0.06 -0.19 0.66 -0.75 4.49 4.15 3krzA1 SER 250 HB2 -0.09 0.04 0.18 -0.04 3.95 4.04 3krzA1 SER 250 HB3 -0.10 0.09 -0.15 -0.04 3.93 3.73 3krzA1 GLY 251 H 0.12 0.48 0.26 -0.55 8.43 8.74 3krzA1 GLY 251 HA2 0.29 0.09 0.39 -0.51 4.01 4.27 3krzA1 GLY 251 HA3 0.25 0.12 0.28 -0.51 4.01 4.15 3krzA1 GLY 252 H 0.09 0.24 0.10 -0.55 8.43 8.31 3krzA1 GLY 252 HA2 -0.02 0.08 0.20 -0.51 4.01 3.76 3krzA1 GLY 252 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 3krzA1 LEU 253 H 0.00 0.00 -0.24 -0.55 8.37 7.59 3krzA1 LEU 253 HA -0.32 0.11 0.41 -0.75 4.35 3.80 3krzA1 LEU 253 HB2 -0.52 -0.12 0.00 -0.04 1.64 0.97 3krzA1 LEU 253 HB3 -0.12 -0.01 0.03 -0.04 1.64 1.51 3krzA1 LEU 253 HG -0.19 0.14 -0.17 -0.04 1.64 1.38 3krzA1 LEU 253 HD13 -0.47 0.02 -0.10 -0.04 0.93 0.34 3krzA1 LEU 253 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.62 3krzA1 LEU 254 H -0.03 0.07 -0.02 -0.55 8.37 7.84 3krzA1 LEU 254 HA -0.05 0.35 0.70 -0.75 4.35 4.59 3krzA1 LEU 254 HB2 -0.01 -0.09 -0.09 -0.04 1.64 1.41 3krzA1 LEU 254 HB3 -0.01 0.06 -0.00 -0.04 1.64 1.64 3krzA1 LEU 254 HG -0.08 -0.07 -0.47 -0.04 1.64 0.99 3krzA1 LEU 254 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3krzA1 LEU 254 HD23 -0.05 0.07 0.03 -0.04 0.89 0.90 3krzA1 ASN 255 H 0.01 0.21 0.13 -0.55 8.53 8.33 3krzA1 ASN 255 HA 0.01 -0.01 0.51 -0.75 4.76 4.51 3krzA1 ASN 255 HB2 0.03 0.02 0.12 -0.04 2.88 3.00 3krzA1 ASN 255 HB3 0.02 0.00 0.13 -0.04 2.79 2.90 3krzA1 ASN 255 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 3krzA1 ASN 255 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 3krzA1 VAL 256 H -0.00 0.24 0.26 -0.55 8.24 8.19 3krzA1 VAL 256 HA 0.01 0.12 0.59 -0.75 4.13 4.09 3krzA1 VAL 256 HB 0.03 0.06 -0.00 -0.04 2.12 2.16 3krzA1 VAL 256 HG13 0.06 0.04 -0.18 -0.04 0.97 0.86 3krzA1 VAL 256 HG23 0.06 0.01 -0.07 -0.04 0.95 0.92 3krzA1 ASP 257 H -0.01 0.18 0.11 -0.55 8.40 8.13 3krzA1 ASP 257 HA -0.05 0.08 0.71 -0.75 4.63 4.61 3krzA1 ILE 258 H -0.13 0.23 0.18 -0.55 8.25 7.99 3krzA1 ILE 258 HA -0.29 0.14 0.76 -0.75 4.18 4.04 3krzA1 ILE 258 HB -0.23 -0.01 0.05 -0.04 1.89 1.66 3krzA1 ILE 258 HG12 -1.09 0.00 -0.15 -0.04 1.49 0.21 3krzA1 ILE 258 HG13 -0.27 0.09 -0.35 -0.04 1.21 0.64 3krzA1 ILE 258 HG23 -0.33 0.00 -0.22 -0.04 0.93 0.35 3krzA1 ILE 258 HD13 -0.10 -0.02 -0.06 -0.04 0.88 0.66 3krzA1 ASN 259 H -0.06 0.15 0.09 -0.55 8.53 8.16 3krzA1 ASN 259 HA -0.02 0.00 0.60 -0.75 4.76 4.59 3krzA1 ASN 259 HB2 0.14 0.00 0.16 -0.04 2.88 3.14 3krzA1 ASN 259 HB3 0.22 0.00 -0.05 -0.04 2.79 2.91 3krzA1 ASN 259 HD21 0.04 0.02 -0.00 -0.04 7.03 7.05 3krzA1 ASN 259 HD22 0.09 -0.01 0.02 -0.04 7.74 7.79 3krzA1 LEU 260 H -0.08 0.23 0.21 -0.55 8.37 8.18 3krzA1 LEU 260 HA -0.73 0.12 0.82 -0.75 4.35 3.81 3krzA1 LEU 260 HB2 -0.18 0.02 0.12 -0.04 1.64 1.56 3krzA1 LEU 260 HB3 -0.40 -0.04 -0.01 -0.04 1.64 1.16 3krzA1 LEU 260 HG -0.25 0.19 -0.09 -0.04 1.64 1.44 3krzA1 LEU 260 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.75 3krzA1 LEU 260 HD23 -0.68 -0.00 -0.13 -0.04 0.89 0.04 3krzA1 TYR 261 H -0.53 0.28 0.21 -0.55 8.29 7.70 3krzA1 TYR 261 HA -0.01 0.13 0.53 -0.75 4.56 4.45 3krzA1 TYR 261 HB2 0.03 0.07 0.07 -0.04 3.06 3.19 3krzA1 TYR 261 HB3 -0.01 0.12 -0.15 -0.04 2.98 2.90 3krzA1 TYR 261 HD2 0.04 0.14 -0.46 -0.04 7.15 6.83 3krzA1 TYR 261 HE2 0.07 0.02 -0.17 -0.04 6.85 6.72 3krzA1 PRO 262 HA 0.13 0.08 0.51 -0.51 4.44 4.65 3krzA1 PRO 262 HB2 0.14 0.00 0.10 -0.04 2.28 2.48 3krzA1 PRO 262 HB3 0.11 0.08 0.21 -0.04 2.02 2.37 3krzA1 PRO 262 HG2 0.10 0.04 0.12 -0.04 2.03 2.26 3krzA1 PRO 262 HG3 0.10 0.05 0.15 -0.04 2.03 2.28 3krzA1 PRO 262 HD2 0.21 0.13 0.20 -0.04 3.68 4.18 3krzA1 PRO 262 HD3 0.14 0.13 0.23 -0.04 3.65 4.10 3krzA1 GLY 263 H 0.09 0.46 0.25 -0.55 8.43 8.69 3krzA1 GLY 263 HA2 0.01 -0.03 0.33 -0.51 4.01 3.80 3krzA1 GLY 263 HA3 0.09 0.13 0.49 -0.51 4.01 4.22 3krzA1 TYR 264 H 0.07 0.39 -0.03 -0.55 8.29 8.17 3krzA1 TYR 264 HA -0.50 0.11 0.28 -0.75 4.56 3.69 3krzA1 TYR 264 HB2 -0.73 0.07 0.17 -0.04 3.06 2.53 3krzA1 TYR 264 HB3 -1.40 0.05 0.15 -0.04 2.98 1.73 3krzA1 TYR 264 HD2 -0.13 0.15 0.02 -0.04 7.15 7.15 3krzA1 TYR 264 HE2 -0.01 -0.10 -0.09 -0.04 6.85 6.60 3krzA1 GLN 265 H -0.39 0.08 -0.39 -0.55 8.47 7.24 3krzA1 GLN 265 HA -0.06 0.19 0.95 -0.75 4.36 4.68 3krzA1 GLN 265 HB2 -0.29 0.32 0.21 -0.04 2.15 2.36 3krzA1 GLN 265 HB3 -0.00 0.02 0.14 -0.04 2.02 2.13 3krzA1 GLN 265 HG2 -0.00 -0.00 -0.11 -0.04 2.40 2.25 3krzA1 GLN 265 HG3 -1.23 -0.09 -0.29 -0.04 2.39 0.74 3krzA1 GLN 265 HE21 0.12 0.04 0.05 -0.04 6.97 7.14 3krzA1 GLN 265 HE22 0.15 -0.01 -0.08 -0.04 7.69 7.72 3krzA1 VAL 266 H -0.10 0.59 -0.07 -0.55 8.24 8.11 3krzA1 VAL 266 HA -0.03 0.05 0.39 -0.75 4.13 3.79 3krzA1 VAL 266 HB -0.01 0.20 0.19 -0.04 2.12 2.46 3krzA1 VAL 266 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.84 3krzA1 VAL 266 HG23 -0.02 -0.04 0.01 -0.04 0.95 0.86 3krzA1 LYS 267 H -0.13 0.20 -0.12 -0.55 8.42 7.81 3krzA1 LYS 267 HA -0.06 0.12 0.41 -0.75 4.32 4.04 3krzA1 LYS 267 HB2 -0.28 0.00 0.05 -0.04 1.87 1.60 3krzA1 LYS 267 HB3 -0.14 0.02 0.00 -0.04 1.79 1.63 3krzA1 LYS 267 HG2 -0.04 0.05 0.03 -0.04 1.46 1.46 3krzA1 LYS 267 HG3 -0.03 0.01 0.03 -0.04 1.46 1.42 3krzA1 LYS 267 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 3krzA1 LYS 267 HD3 -0.04 0.00 0.00 -0.04 1.68 1.60 3krzA1 TYR 268 H -0.28 0.15 -0.36 -0.55 8.29 7.25 3krzA1 TYR 268 HA -0.02 0.02 0.48 -0.75 4.56 4.29 3krzA1 TYR 268 HB2 -0.05 0.22 0.08 -0.04 3.06 3.26 3krzA1 TYR 268 HB3 -0.04 -0.03 0.01 -0.04 2.98 2.88 3krzA1 TYR 268 HD2 -0.05 0.03 0.03 -0.04 7.15 7.12 3krzA1 TYR 268 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 3krzA1 ALA 269 H 0.06 0.31 -0.10 -0.55 8.40 8.11 3krzA1 ALA 269 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 3krzA1 ALA 269 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3krzA1 GLU 270 H -0.00 0.41 -0.07 -0.55 8.60 8.39 3krzA1 GLU 270 HA -0.00 0.24 0.53 -0.75 4.29 4.30 3krzA1 GLU 270 HB2 -0.01 -0.05 0.19 -0.04 2.09 2.18 3krzA1 GLU 270 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.07 3krzA1 GLU 270 HG2 -0.00 -0.06 -0.15 -0.04 2.34 2.09 3krzA1 GLU 270 HG3 -0.00 0.15 0.14 -0.04 2.34 2.59 3krzA1 THR 271 H 0.02 0.50 -0.07 -0.55 8.28 8.17 3krzA1 THR 271 HA 0.01 0.04 0.48 -0.75 4.39 4.17 3krzA1 THR 271 HB 0.06 0.04 0.18 -0.04 4.32 4.56 3krzA1 THR 271 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.11 3krzA1 ILE 272 H 0.03 0.57 -0.10 -0.55 8.25 8.21 3krzA1 ILE 272 HA 0.00 -0.02 0.47 -0.75 4.18 3.87 3krzA1 ILE 272 HB -0.00 0.11 0.14 -0.04 1.89 2.10 3krzA1 ILE 272 HG12 -0.00 -0.03 -0.06 -0.04 1.49 1.36 3krzA1 ILE 272 HG13 0.02 -0.03 0.04 -0.04 1.21 1.20 3krzA1 ILE 272 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.72 3krzA1 ILE 272 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.71 3krzA1 LYS 273 H -0.01 0.53 -0.14 -0.55 8.42 8.24 3krzA1 LYS 273 HA -0.02 0.18 0.35 -0.75 4.32 4.08 3krzA1 LYS 273 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 3krzA1 LYS 273 HB3 -0.01 0.12 0.18 -0.04 1.79 2.04 3krzA1 LYS 273 HG2 -0.01 0.00 -0.21 -0.04 1.46 1.21 3krzA1 LYS 273 HG3 -0.02 0.07 0.02 -0.04 1.46 1.49 3krzA1 LYS 273 HD2 -0.02 -0.25 -0.15 -0.04 1.69 1.23 3krzA1 LYS 273 HD3 -0.01 0.11 -0.36 -0.04 1.68 1.39 3krzA1 LYS 273 HE2 -0.01 -0.04 -0.31 -0.04 2.99 2.60 3krzA1 LYS 273 HE3 -0.01 0.09 -0.10 -0.04 2.99 2.93 3krzA1 LYS 274 H -0.00 0.55 -0.14 -0.55 8.42 8.28 3krzA1 LYS 274 HA -0.00 0.10 0.50 -0.75 4.32 4.16 3krzA1 LYS 274 HB2 -0.00 0.07 0.12 -0.04 1.87 2.01 3krzA1 LYS 274 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.91 3krzA1 ARG 275 H -0.00 0.65 0.05 -0.55 8.46 8.61 3krzA1 ARG 275 HA -0.00 0.00 0.43 -0.75 4.34 4.01 3krzA1 ARG 275 HB2 -0.00 0.00 0.14 -0.04 1.90 2.00 3krzA1 ARG 275 HB3 -0.00 0.00 0.05 -0.04 1.80 1.80 3krzA1 ARG 275 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 3krzA1 ARG 275 HG3 0.00 0.00 0.07 -0.04 1.67 1.70 3krzA1 ARG 275 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 3krzA1 ARG 275 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 3krzA1 CYS 276 H -0.01 0.62 -0.09 -0.55 8.50 8.47 3krzA1 CYS 276 HA -0.01 0.18 0.84 -0.75 4.58 4.84 3krzA1 CYS 276 HB2 -0.01 0.09 -0.05 -0.04 2.97 2.96 3krzA1 CYS 276 HB3 -0.01 -0.01 -0.03 -0.04 2.97 2.89 3krzA1 ASN 277 H -0.01 0.20 -0.35 -0.55 8.53 7.83 3krzA1 ASN 277 HA -0.01 0.00 0.37 -0.75 4.76 4.37 3krzA1 ASN 277 HB2 -0.00 0.00 -0.14 -0.04 2.88 2.70 3krzA1 ASN 277 HB3 -0.00 0.00 0.19 -0.04 2.79 2.93 3krzA1 ASN 277 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.95 3krzA1 ASN 277 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.62 3krzA1 ILE 278 H -0.02 0.30 0.03 -0.55 8.25 8.02 3krzA1 ILE 278 HA -0.02 0.19 0.72 -0.75 4.18 4.32 3krzA1 ILE 278 HB -0.02 0.13 -0.26 -0.04 1.89 1.70 3krzA1 ILE 278 HG12 -0.05 0.02 -0.15 -0.04 1.49 1.27 3krzA1 ILE 278 HG13 -0.03 0.10 0.02 -0.04 1.21 1.27 3krzA1 ILE 278 HG23 -0.03 -0.04 -0.26 -0.04 0.93 0.56 3krzA1 ILE 278 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.61 3krzA1 LYS 279 H -0.04 0.27 0.14 -0.55 8.42 8.24 3krzA1 LYS 279 HA -0.04 0.07 0.61 -0.75 4.32 4.20 3krzA1 LYS 279 HB2 -0.09 0.20 0.24 -0.04 1.87 2.18 3krzA1 LYS 279 HB3 -0.09 -0.07 0.05 -0.04 1.79 1.63 3krzA1 LYS 279 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 3krzA1 LYS 279 HG3 -0.02 0.02 0.09 -0.04 1.46 1.51 3krzA1 LYS 279 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.54 3krzA1 LYS 279 HD3 0.00 0.04 0.02 -0.04 1.68 1.69 3krzA1 LYS 279 HE2 -0.03 0.07 0.04 -0.04 2.99 3.03 3krzA1 LYS 279 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 3krzA1 THR 280 H -0.06 0.14 0.28 -0.55 8.28 8.09 3krzA1 THR 280 HA -0.13 0.24 0.95 -0.75 4.39 4.69 3krzA1 THR 280 HB -0.05 -0.01 0.21 -0.04 4.32 4.43 3krzA1 THR 280 HG23 -0.04 0.05 -0.12 -0.04 1.22 1.07 3krzA1 SER 281 H -0.11 0.51 0.38 -0.55 8.46 8.69 3krzA1 SER 281 HA -0.06 0.00 0.98 -0.75 4.49 4.66 3krzA1 SER 281 HB2 -0.04 0.00 -0.12 -0.04 3.95 3.75 3krzA1 SER 281 HB3 -0.11 0.00 -0.12 -0.04 3.93 3.66 3krzA1 ALA 282 H -0.03 0.61 0.32 -0.55 8.40 8.75 3krzA1 ALA 282 HA -0.03 0.21 0.91 -0.75 4.34 4.67 3krzA1 ALA 282 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3krzA1 VAL 283 H -0.05 0.38 0.22 -0.55 8.24 8.24 3krzA1 VAL 283 HA -0.04 0.23 0.74 -0.75 4.13 4.30 3krzA1 VAL 283 HB -0.02 0.04 -0.31 -0.04 2.12 1.79 3krzA1 VAL 283 HG13 0.00 0.06 -0.13 -0.04 0.97 0.86 3krzA1 VAL 283 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3krzA1 GLY 284 H -0.01 0.10 0.10 -0.55 8.43 8.07 3krzA1 GLY 284 HA2 0.09 0.02 0.35 -0.51 4.01 3.97 3krzA1 GLY 284 HA3 -0.19 0.21 0.90 -0.51 4.01 4.41 3krzA1 LEU 285 H 0.11 0.14 0.18 -0.55 8.37 8.25 3krzA1 LEU 285 HA 0.07 0.07 0.29 -0.75 4.35 4.03 3krzA1 LEU 285 HB2 0.19 0.12 -0.32 -0.04 1.64 1.59 3krzA1 LEU 285 HB3 0.09 0.04 0.09 -0.04 1.64 1.81 3krzA1 LEU 285 HG 0.11 -0.07 -0.04 -0.04 1.64 1.60 3krzA1 LEU 285 HD13 -0.14 0.02 -0.16 -0.04 0.93 0.61 3krzA1 LEU 285 HD23 0.03 0.02 -0.02 -0.04 0.89 0.89 3krzA1 ILE 286 H 0.02 -0.01 -0.16 -0.55 8.25 7.55 3krzA1 ILE 286 HA 0.06 0.13 0.81 -0.75 4.18 4.42 3krzA1 ILE 286 HB -0.04 0.05 0.07 -0.04 1.89 1.92 3krzA1 ILE 286 HG12 0.03 0.05 -0.12 -0.04 1.49 1.41 3krzA1 ILE 286 HG13 0.01 -0.04 -0.31 -0.04 1.21 0.83 3krzA1 ILE 286 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 3krzA1 ILE 286 HD13 -0.02 0.03 -0.18 -0.04 0.88 0.67 3krzA1 THR 287 H 0.10 0.02 0.18 -0.55 8.28 8.03 3krzA1 THR 287 HA 0.05 0.22 1.00 -0.75 4.39 4.91 3krzA1 THR 287 HB 0.15 0.07 0.06 -0.04 4.32 4.56 3krzA1 THR 287 HG23 0.06 -0.01 -0.30 -0.04 1.22 0.93 3krzA1 THR 288 H 0.19 -0.09 0.18 -0.55 8.28 8.01 3krzA1 THR 288 HA 0.30 0.33 0.86 -0.75 4.39 5.12 3krzA1 THR 288 HB 0.11 -0.01 0.11 -0.04 4.32 4.48 3krzA1 THR 288 HG23 0.11 0.05 -0.02 -0.04 1.22 1.32 3krzA1 GLN 289 H 0.06 0.30 0.15 -0.55 8.47 8.43 3krzA1 GLN 289 HA 0.29 0.11 0.45 -0.75 4.36 4.46 3krzA1 GLN 289 HB2 -0.39 0.13 0.10 -0.04 2.15 1.95 3krzA1 GLN 289 HB3 -0.09 -0.01 0.09 -0.04 2.02 1.98 3krzA1 GLN 289 HG2 -0.03 -0.05 -0.16 -0.04 2.40 2.12 3krzA1 GLN 289 HG3 -0.08 -0.02 0.04 -0.04 2.39 2.30 3krzA1 GLN 289 HE21 -0.03 0.19 0.04 -0.04 6.97 7.12 3krzA1 GLN 289 HE22 -0.07 -0.12 0.00 -0.04 7.69 7.46 3krzA1 GLU 290 H 0.07 0.08 -0.16 -0.55 8.60 8.05 3krzA1 GLU 290 HA 0.04 0.15 0.35 -0.75 4.29 4.07 3krzA1 GLU 290 HB2 0.03 0.08 0.08 -0.04 2.09 2.24 3krzA1 GLU 290 HB3 0.06 -0.09 0.07 -0.04 1.99 1.98 3krzA1 GLU 290 HG2 0.04 -0.01 -0.25 -0.04 2.34 2.08 3krzA1 GLU 290 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 3krzA1 LEU 291 H 0.10 0.03 -0.17 -0.55 8.37 7.79 3krzA1 LEU 291 HA 0.06 0.12 0.50 -0.75 4.35 4.28 3krzA1 LEU 291 HB2 0.08 0.04 0.10 -0.04 1.64 1.81 3krzA1 LEU 291 HB3 0.10 -0.08 0.12 -0.04 1.64 1.75 3krzA1 LEU 291 HG 0.06 0.00 -0.20 -0.04 1.64 1.47 3krzA1 LEU 291 HD13 0.06 0.01 0.01 -0.04 0.93 0.98 3krzA1 LEU 291 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.87 3krzA1 ALA 292 H 0.16 0.45 -0.20 -0.55 8.40 8.27 3krzA1 ALA 292 HA 0.07 -0.01 0.33 -0.75 4.34 3.97 3krzA1 ALA 292 HB3 0.21 0.03 0.01 -0.04 1.41 1.62 3krzA1 GLU 293 H 0.09 0.59 -0.19 -0.55 8.60 8.55 3krzA1 GLU 293 HA 0.04 0.01 0.42 -0.75 4.29 4.00 3krzA1 GLU 293 HB2 0.04 0.11 0.15 -0.04 2.09 2.35 3krzA1 GLU 293 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 3krzA1 GLU 293 HG2 -0.00 -0.15 0.05 -0.04 2.34 2.20 3krzA1 GLU 293 HG3 0.04 0.14 0.07 -0.04 2.34 2.55 3krzA1 GLU 294 H 0.05 0.48 -0.11 -0.55 8.60 8.47 3krzA1 GLU 294 HA 0.03 0.04 0.43 -0.75 4.29 4.03 3krzA1 GLU 294 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 3krzA1 GLU 294 HB3 0.04 0.03 0.14 -0.04 1.99 2.16 3krzA1 GLU 294 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 3krzA1 GLU 294 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 3krzA1 ILE 295 H 0.04 0.57 -0.17 -0.55 8.25 8.14 3krzA1 ILE 295 HA 0.02 -0.01 0.37 -0.75 4.18 3.80 3krzA1 ILE 295 HB 0.03 0.15 0.09 -0.04 1.89 2.11 3krzA1 ILE 295 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.39 3krzA1 ILE 295 HG13 0.03 0.16 0.04 -0.04 1.21 1.40 3krzA1 ILE 295 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.66 3krzA1 ILE 295 HD13 0.02 -0.05 -0.12 -0.04 0.88 0.69 3krzA1 LEU 296 H 0.03 0.44 -0.18 -0.55 8.37 8.12 3krzA1 LEU 296 HA 0.01 0.16 0.45 -0.75 4.35 4.21 3krzA1 LEU 296 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 3krzA1 LEU 296 HB3 0.02 0.07 -0.03 -0.04 1.64 1.66 3krzA1 LEU 296 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 3krzA1 LEU 296 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.77 3krzA1 LEU 296 HD23 0.01 0.03 -0.30 -0.04 0.89 0.60 3krzA1 SER 297 H 0.02 0.58 -0.07 -0.55 8.46 8.44 3krzA1 SER 297 HA 0.01 0.09 0.38 -0.75 4.49 4.22 3krzA1 SER 297 HB2 0.02 0.00 0.10 -0.04 3.95 4.02 3krzA1 SER 297 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 3krzA1 ASN 298 H 0.01 0.53 -0.16 -0.55 8.53 8.37 3krzA1 ASN 298 HA 0.01 0.12 0.68 -0.75 4.76 4.82 3krzA1 ASN 298 HB2 0.01 0.15 0.11 -0.04 2.88 3.11 3krzA1 ASN 298 HB3 0.01 -0.06 0.12 -0.04 2.79 2.82 3krzA1 ASN 298 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.96 3krzA1 ASN 298 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.67 3krzA1 GLU 299 H 0.01 0.34 -0.76 -0.55 8.60 7.64 3krzA1 GLU 299 HA 0.00 0.16 0.30 -0.75 4.29 4.01 3krzA1 GLU 299 HB2 0.00 0.09 -0.08 -0.04 2.09 2.06 3krzA1 GLU 299 HB3 0.00 -0.05 0.14 -0.04 1.99 2.04 3krzA1 GLU 299 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 3krzA1 GLU 299 HG3 0.01 0.11 -0.16 -0.04 2.34 2.26 3krzA1 ARG 300 H 0.00 0.55 -0.06 -0.55 8.46 8.40 3krzA1 ARG 300 HA -0.00 0.00 0.70 -0.75 4.34 4.29 3krzA1 ARG 300 HB2 0.00 0.00 0.07 -0.04 1.90 1.93 3krzA1 ARG 300 HB3 -0.00 -0.12 0.06 -0.04 1.80 1.69 3krzA1 ARG 300 HG2 0.00 0.10 -0.13 -0.04 1.67 1.60 3krzA1 ARG 300 HG3 0.01 0.00 -0.15 -0.04 1.67 1.49 3krzA1 ARG 300 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 3krzA1 ARG 300 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.06 3krzA1 ALA 301 H -0.00 0.42 -0.03 -0.55 8.40 8.25 3krzA1 ALA 301 HA -0.02 0.11 0.35 -0.75 4.34 4.03 3krzA1 ALA 301 HB3 -0.02 -0.01 -0.16 -0.04 1.41 1.18 3krzA1 ASP 302 H -0.04 0.59 0.35 -0.55 8.40 8.76 3krzA1 ASP 302 HA -0.01 0.20 0.82 -0.75 4.63 4.89 3krzA1 ASP 302 HB2 -0.05 0.01 0.13 -0.04 2.71 2.76 3krzA1 ASP 302 HB3 -0.02 0.06 0.03 -0.04 2.70 2.74 3krzA1 LEU 303 H -0.04 0.20 0.33 -0.55 8.37 8.32 3krzA1 LEU 303 HA 0.01 0.35 0.78 -0.75 4.35 4.73 3krzA1 LEU 303 HB2 -0.04 -0.21 -0.03 -0.04 1.64 1.33 3krzA1 LEU 303 HB3 0.01 0.03 -0.12 -0.04 1.64 1.52 3krzA1 LEU 303 HG -0.01 -0.02 -0.34 -0.04 1.64 1.23 3krzA1 LEU 303 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.71 3krzA1 LEU 303 HD23 0.05 0.06 -0.09 -0.04 0.89 0.87 3krzA1 VAL 304 H -0.00 0.83 0.31 -0.55 8.24 8.82 3krzA1 VAL 304 HA -0.03 0.06 0.95 -0.75 4.13 4.36 3krzA1 VAL 304 HB -0.02 0.07 0.11 -0.04 2.12 2.24 3krzA1 VAL 304 HG13 -0.07 -0.04 -0.18 -0.04 0.97 0.63 3krzA1 VAL 304 HG23 0.01 0.00 -0.11 -0.04 0.95 0.82 3krzA1 ALA 305 H -0.04 0.76 0.31 -0.55 8.40 8.88 3krzA1 ALA 305 HA -0.06 0.33 0.97 -0.75 4.34 4.83 3krzA1 ALA 305 HB3 -0.02 -0.03 -0.08 -0.04 1.41 1.24 3krzA1 LEU 306 H -0.12 0.78 0.38 -0.55 8.37 8.86 3krzA1 LEU 306 HA -0.14 0.03 0.94 -0.75 4.35 4.42 3krzA1 LEU 306 HB2 -0.28 0.10 0.10 -0.04 1.64 1.51 3krzA1 LEU 306 HB3 -0.32 -0.11 -0.01 -0.04 1.64 1.16 3krzA1 LEU 306 HG -0.44 0.07 -0.26 -0.04 1.64 0.97 3krzA1 LEU 306 HD13 -1.47 0.02 -0.15 -0.04 0.93 -0.72 3krzA1 LEU 306 HD23 -0.37 0.04 -0.21 -0.04 0.89 0.31 3krzA1 GLY 307 H -0.04 0.01 0.12 -0.55 8.43 7.98 3krzA1 GLY 307 HA2 0.02 0.36 0.86 -0.51 4.01 4.74 3krzA1 GLY 307 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 3krzA1 ARG 308 H 0.03 0.09 0.17 -0.55 8.46 8.19 3krzA1 ARG 308 HA 0.05 0.15 0.24 -0.75 4.34 4.02 3krzA1 ARG 308 HB2 0.04 -0.07 0.15 -0.04 1.90 1.97 3krzA1 ARG 308 HB3 0.04 0.10 0.05 -0.04 1.80 1.95 3krzA1 ARG 308 HG2 0.06 0.10 0.03 -0.04 1.67 1.82 3krzA1 ARG 308 HG3 0.06 -0.06 0.07 -0.04 1.67 1.69 3krzA1 ARG 308 HD2 0.04 0.05 0.02 -0.04 3.22 3.29 3krzA1 ARG 308 HD3 0.05 0.07 0.02 -0.04 3.22 3.31 3krzA1 GLU 309 H -0.02 -0.02 -0.21 -0.55 8.60 7.79 3krzA1 GLU 309 HA 0.05 0.09 0.34 -0.75 4.29 4.01 3krzA1 GLU 309 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 3krzA1 GLU 309 HB3 -0.20 -0.02 0.05 -0.04 1.99 1.77 3krzA1 GLU 309 HG2 -0.01 0.09 0.05 -0.04 2.34 2.43 3krzA1 GLU 309 HG3 0.06 0.07 -0.11 -0.04 2.34 2.32 3krzA1 LEU 310 H -0.05 0.19 -0.43 -0.55 8.37 7.52 3krzA1 LEU 310 HA 0.02 0.21 0.25 -0.75 4.35 4.08 3krzA1 LEU 310 HB2 -0.03 0.11 -0.02 -0.04 1.64 1.65 3krzA1 LEU 310 HB3 -0.02 0.04 -0.01 -0.04 1.64 1.61 3krzA1 LEU 310 HG -0.22 -0.17 -0.12 -0.04 1.64 1.10 3krzA1 LEU 310 HD13 -0.09 0.04 -0.00 -0.04 0.93 0.84 3krzA1 LEU 310 HD23 -0.00 0.06 -0.03 -0.04 0.89 0.89 3krzA1 LEU 311 H 0.04 0.19 -0.30 -0.55 8.37 7.76 3krzA1 LEU 311 HA 0.09 0.10 0.60 -0.75 4.35 4.39 3krzA1 LEU 311 HB2 0.07 0.05 0.15 -0.04 1.64 1.87 3krzA1 LEU 311 HB3 0.10 -0.01 -0.01 -0.04 1.64 1.68 3krzA1 LEU 311 HG 0.09 -0.01 -0.13 -0.04 1.64 1.55 3krzA1 LEU 311 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.92 3krzA1 LEU 311 HD23 0.20 0.01 -0.08 -0.04 0.89 0.98 3krzA1 ARG 312 H 0.06 0.36 -0.06 -0.55 8.46 8.26 3krzA1 ARG 312 HA 0.05 0.13 0.53 -0.75 4.34 4.30 3krzA1 ARG 312 HB2 0.06 -0.01 0.07 -0.04 1.90 1.97 3krzA1 ARG 312 HB3 0.05 -0.06 0.04 -0.04 1.80 1.79 3krzA1 ARG 312 HG2 0.06 0.10 0.08 -0.04 1.67 1.87 3krzA1 ARG 312 HG3 0.09 0.10 -0.09 -0.04 1.67 1.72 3krzA1 ARG 312 HD2 0.07 0.01 -0.04 -0.04 3.22 3.22 3krzA1 ARG 312 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 3krzA1 ASN 313 H 0.08 0.32 -0.36 -0.55 8.53 8.02 3krzA1 ASN 313 HA 0.11 0.14 0.75 -0.75 4.76 5.00 3krzA1 ASN 313 HB2 0.17 -0.03 -0.13 -0.04 2.88 2.85 3krzA1 ASN 313 HB3 0.24 0.11 0.17 -0.04 2.79 3.27 3krzA1 ASN 313 HD21 0.33 0.02 -0.00 -0.04 7.03 7.33 3krzA1 ASN 313 HD22 0.50 -0.01 0.03 -0.04 7.74 8.21 3krzA1 PRO 314 HA 0.07 0.12 0.39 -0.51 4.44 4.51 3krzA1 PRO 314 HB2 0.09 0.02 -0.11 -0.04 2.28 2.25 3krzA1 PRO 314 HB3 -0.00 0.14 0.07 -0.04 2.02 2.18 3krzA1 PRO 314 HG2 -0.29 -0.02 -0.00 -0.04 2.03 1.67 3krzA1 PRO 314 HG3 -0.12 0.05 -0.00 -0.04 2.03 1.92 3krzA1 PRO 314 HD2 -0.03 0.10 0.03 -0.04 3.68 3.75 3krzA1 PRO 314 HD3 0.00 0.27 -0.29 -0.04 3.65 3.60 3krzA1 TYR 315 H 0.11 0.11 -0.34 -0.55 8.29 7.62 3krzA1 TYR 315 HA -0.15 0.25 0.83 -0.75 4.56 4.75 3krzA1 TYR 315 HB2 -0.10 -0.01 0.02 -0.04 3.06 2.93 3krzA1 TYR 315 HB3 -0.38 -0.01 0.16 -0.04 2.98 2.71 3krzA1 TYR 315 HD2 0.04 0.01 -0.31 -0.04 7.15 6.85 3krzA1 TYR 315 HE2 0.03 0.06 -0.04 -0.04 6.85 6.86 3krzA1 TRP 316 H 0.22 0.43 -0.40 -0.55 7.97 7.68 3krzA1 TRP 316 HA 0.00 -0.01 0.31 -0.75 4.62 4.17 3krzA1 TRP 316 HB2 0.01 0.25 0.08 -0.04 3.23 3.53 3krzA1 TRP 316 HB3 -0.04 -0.03 -0.02 -0.04 3.23 3.11 3krzA1 TRP 316 HD1 0.06 0.03 0.00 -0.04 7.22 7.27 3krzA1 TRP 316 HE1 0.04 0.40 -0.05 -0.04 10.20 10.55 3krzA1 TRP 316 HE3 -0.06 0.10 -0.46 -0.04 7.59 7.13 3krzA1 TRP 316 HZ2 0.02 -0.15 -0.72 -0.04 7.44 6.56 3krzA1 TRP 316 HZ3 -0.02 0.05 -0.15 -0.04 7.13 6.97 3krzA1 TRP 316 HH2 -0.01 -0.03 -0.14 -0.04 7.19 6.97 3krzA1 VAL 317 H 0.17 0.21 -0.28 -0.55 8.24 7.79 3krzA1 VAL 317 HA 0.10 -0.04 0.31 -0.75 4.13 3.74 3krzA1 VAL 317 HB -0.10 0.34 0.03 -0.04 2.12 2.35 3krzA1 VAL 317 HG13 -0.23 0.05 -0.14 -0.04 0.97 0.61 3krzA1 VAL 317 HG23 0.23 -0.04 -0.17 -0.04 0.95 0.93 3krzA1 LEU 318 H -0.44 0.30 -0.11 -0.55 8.37 7.58 3krzA1 LEU 318 HA -0.94 0.05 0.36 -0.75 4.35 3.06 3krzA1 LEU 318 HB2 -0.77 0.08 0.13 -0.04 1.64 1.04 3krzA1 LEU 318 HB3 -2.00 -0.05 0.00 -0.04 1.64 -0.45 3krzA1 LEU 318 HG -0.60 0.05 0.09 -0.04 1.64 1.14 3krzA1 LEU 318 HD13 -0.90 -0.00 0.01 -0.04 0.93 -0.00 3krzA1 LEU 318 HD23 -0.49 0.03 -0.09 -0.04 0.89 0.30 3krzA1 HIS 319 H -0.49 0.37 -0.33 -0.55 8.41 7.41 3krzA1 HIS 319 HA 0.15 0.04 0.33 -0.75 4.63 4.39 3krzA1 HIS 319 HB2 -0.24 0.10 0.06 -0.04 3.26 3.15 3krzA1 HIS 319 HB3 -0.07 -0.08 0.07 -0.04 3.20 3.09 3krzA1 HIS 319 HD2 0.31 0.02 -0.12 -0.04 6.97 7.14 3krzA1 HIS 319 HE1 0.10 -0.09 -0.15 -0.04 7.75 7.56 3krzA1 THR 320 H -0.29 0.45 -0.43 -0.55 8.28 7.47 3krzA1 THR 320 HA -0.08 -0.01 0.47 -0.75 4.39 4.02 3krzA1 THR 320 HB -0.05 -0.13 0.08 -0.04 4.32 4.18 3krzA1 THR 320 HG23 -0.64 0.00 0.00 -0.04 1.22 0.55 3krzA1 TYR 321 H -0.03 0.42 -0.25 -0.55 8.29 7.88 3krzA1 TYR 321 HA 0.01 0.00 0.43 -0.75 4.56 4.25 3krzA1 TYR 321 HB2 0.26 0.17 0.09 -0.04 3.06 3.53 3krzA1 TYR 321 HB3 0.14 -0.15 0.04 -0.04 2.98 2.97 3krzA1 TYR 321 HD2 -0.54 -0.04 -0.08 -0.04 7.15 6.46 3krzA1 TYR 321 HE2 -0.30 0.02 -0.07 -0.04 6.85 6.46 3krzA1 THR 322 H 0.22 0.09 0.19 -0.55 8.28 8.23 3krzA1 THR 322 HA 0.37 0.26 0.77 -0.75 4.39 5.04 3krzA1 THR 322 HB 0.16 -0.04 0.16 -0.04 4.32 4.56 3krzA1 THR 322 HG23 0.19 0.03 -0.03 -0.04 1.22 1.38 3krzA1 SER 323 H 0.10 0.17 -0.00 -0.55 8.46 8.18 3krzA1 SER 323 HA -0.40 0.20 0.76 -0.75 4.49 4.30 3krzA1 SER 323 HB2 -0.10 0.12 0.05 -0.04 3.95 3.98 3krzA1 SER 323 HB3 -0.08 0.01 -0.01 -0.04 3.93 3.80 3krzA1 LYS 324 H -0.83 0.21 0.13 -0.55 8.42 7.37 3krzA1 LYS 324 HA -0.65 0.13 0.42 -0.75 4.32 3.47 3krzA1 LYS 324 HB2 -0.26 0.12 0.16 -0.04 1.87 1.85 3krzA1 LYS 324 HB3 -0.67 0.05 0.12 -0.04 1.79 1.25 3krzA1 LYS 324 HG2 -0.24 -0.07 0.07 -0.04 1.46 1.17 3krzA1 LYS 324 HG3 -0.15 0.02 -0.19 -0.04 1.46 1.09 3krzA1 LYS 324 HD2 -0.08 0.10 -0.03 -0.04 1.69 1.64 3krzA1 LYS 324 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 3krzA1 LYS 324 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.82 3krzA1 LYS 324 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 3krzA1 GLU 325 H -0.20 0.02 -0.24 -0.55 8.60 7.64 3krzA1 GLU 325 HA -0.06 0.12 0.40 -0.75 4.29 4.00 3krzA1 GLU 325 HB2 -0.11 -0.04 0.00 -0.04 2.09 1.90 3krzA1 GLU 325 HB3 -0.08 0.07 0.03 -0.04 1.99 1.96 3krzA1 GLU 325 HG2 -0.06 0.02 0.02 -0.04 2.34 2.27 3krzA1 GLU 325 HG3 -0.07 0.04 0.02 -0.04 2.34 2.29 3krzA1 ASP 326 H -0.08 0.25 -0.48 -0.55 8.40 7.54 3krzA1 ASP 326 HA -0.28 0.10 0.54 -0.75 4.63 4.23 3krzA1 ASP 326 HB2 -0.26 0.11 0.06 -0.04 2.71 2.58 3krzA1 ASP 326 HB3 -1.44 0.02 0.07 -0.04 2.70 1.31 3krzA1 TRP 327 H 0.32 0.24 -0.30 -0.55 7.97 7.69 3krzA1 TRP 327 HA 0.09 0.11 0.49 -0.75 4.62 4.56 3krzA1 TRP 327 HB2 0.04 0.17 0.07 -0.04 3.23 3.48 3krzA1 TRP 327 HB3 0.11 0.00 -0.14 -0.04 3.23 3.16 3krzA1 TRP 327 HD1 0.13 0.01 -0.03 -0.04 7.22 7.29 3krzA1 TRP 327 HE1 0.51 0.11 -0.07 -0.04 10.20 10.71 3krzA1 TRP 327 HE3 0.25 -0.02 -0.09 -0.04 7.59 7.69 3krzA1 TRP 327 HZ2 0.22 0.02 -0.19 -0.04 7.44 7.45 3krzA1 TRP 327 HZ3 0.19 -0.06 -0.07 -0.04 7.13 7.16 3krzA1 TRP 327 HH2 0.26 -0.05 -0.12 -0.04 7.19 7.24 3krzA1 PRO 328 HA -0.05 0.10 0.53 -0.51 4.44 4.51 3krzA1 PRO 328 HB2 -0.33 -0.18 0.03 -0.04 2.28 1.76 3krzA1 PRO 328 HB3 -0.23 0.05 0.14 -0.04 2.02 1.93 3krzA1 PRO 328 HG2 -0.16 -0.01 0.10 -0.04 2.03 1.91 3krzA1 PRO 328 HG3 -0.16 0.23 0.18 -0.04 2.03 2.23 3krzA1 PRO 328 HD2 0.22 0.00 0.16 -0.04 3.68 4.02 3krzA1 PRO 328 HD3 -0.14 0.25 0.20 -0.04 3.65 3.93 3krzA1 LYS 329 H -0.04 0.19 0.19 -0.55 8.42 8.21 3krzA1 LYS 329 HA 0.03 0.15 0.34 -0.75 4.32 4.08 3krzA1 LYS 329 HB2 -0.02 0.09 0.17 -0.04 1.87 2.08 3krzA1 LYS 329 HB3 -0.03 -0.04 0.15 -0.04 1.79 1.82 3krzA1 LYS 329 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 3krzA1 LYS 329 HG3 0.00 -0.03 -0.12 -0.04 1.46 1.27 3krzA1 GLN 330 H -0.10 0.09 -0.22 -0.55 8.47 7.70 3krzA1 GLN 330 HA 0.04 0.06 0.28 -0.75 4.36 3.99 3krzA1 GLN 330 HB2 -0.37 0.02 -0.02 -0.04 2.15 1.74 3krzA1 GLN 330 HB3 0.04 0.01 0.03 -0.04 2.02 2.07 3krzA1 GLN 330 HG2 -0.04 0.02 0.02 -0.04 2.40 2.36 3krzA1 GLN 330 HG3 -0.02 0.00 0.02 -0.04 2.39 2.35 3krzA1 GLN 330 HE21 -0.07 0.05 0.03 -0.04 6.97 6.94 3krzA1 GLN 330 HE22 -0.04 -0.00 0.01 -0.04 7.69 7.62 3krzA1 TYR 331 H 0.15 0.51 -0.55 -0.55 8.29 7.85 3krzA1 TYR 331 HA 0.11 0.15 0.76 -0.75 4.56 4.83 3krzA1 TYR 331 HB2 0.43 0.14 -0.01 -0.04 3.06 3.59 3krzA1 TYR 331 HB3 0.41 -0.04 0.10 -0.04 2.98 3.40 3krzA1 TYR 331 HD2 0.13 0.12 -0.32 -0.04 7.15 7.04 3krzA1 TYR 331 HE2 0.11 0.01 -0.07 -0.04 6.85 6.85 3krzA1 GLU 332 H 0.14 0.45 -0.16 -0.55 8.60 8.49 3krzA1 GLU 332 HA 0.00 0.08 0.25 -0.75 4.29 3.86 3krzA1 GLU 332 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 3krzA1 GLU 332 HB3 0.08 0.13 0.04 -0.04 1.99 2.20 3krzA1 GLU 332 HG2 0.03 0.16 0.09 -0.04 2.34 2.58 3krzA1 GLU 332 HG3 -0.00 -0.04 -0.16 -0.04 2.34 2.09 3krzA1 ARG 333 H 0.04 0.13 -0.33 -0.55 8.46 7.74 3krzA1 ARG 333 HA -0.03 0.09 0.46 -0.75 4.34 4.10 3krzA1 ARG 333 HB2 0.02 0.02 -0.02 -0.04 1.90 1.87 3krzA1 ARG 333 HB3 -0.01 0.00 0.06 -0.04 1.80 1.81 3krzA1 ARG 333 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.60 3krzA1 ARG 333 HG3 0.02 0.00 0.01 -0.04 1.67 1.66 3krzA1 ARG 333 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 3krzA1 ARG 333 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 3krzA1 ALA 334 H -0.11 0.56 -0.43 -0.55 8.40 7.88 3krzA1 ALA 334 HA -0.13 0.09 0.60 -0.75 4.34 4.15 3krzA1 ALA 334 HB3 -0.12 0.00 0.05 -0.04 1.41 1.31 3krzA1 PHE 335 H -0.32 0.36 -0.23 -0.55 8.34 7.60 3krzA1 PHE 335 HA -1.01 -0.02 0.34 -0.75 4.62 3.17 3krzA1 PHE 335 HB2 -0.88 -0.01 0.11 -0.04 3.15 2.34 3krzA1 PHE 335 HB3 -0.35 0.07 0.13 -0.04 3.06 2.87 3krzA1 PHE 335 HD2 -0.17 0.01 -0.17 -0.04 7.28 6.91 3krzA1 PHE 335 HE2 0.12 0.09 -0.25 -0.04 7.38 7.30 3krzA1 PHE 335 HZ 0.06 0.13 -0.30 -0.04 7.32 7.16 3krzA1 LYS 336 H -0.79 0.09 0.07 -0.55 8.42 7.23 3krzA1 LYS 336 HA -0.38 0.19 0.58 -0.75 4.32 3.95 3krzA1 LYS 336 HB2 -0.23 0.18 -0.22 -0.04 1.87 1.56 3krzA1 LYS 336 HB3 -0.21 -0.04 0.05 -0.04 1.79 1.54