============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 2 1.040 63.741 46.662 7.016 -99.200 -91.000 TRP6 2 1.020 65.769 47.449 7.937 -99.200 -91.000 PHE 6 1.000 66.818 47.986 16.637 -99.200 -91.000 HIS 41 0.900 58.733 30.767 35.164 -99.200 -91.000 PHE 55 1.000 56.028 42.643 14.896 -99.200 -91.000 HIS 58 0.900 57.608 37.996 12.698 -99.200 -91.000 PHE 60 1.000 57.576 35.099 19.470 -99.200 -91.000 HIS 71 0.900 65.576 28.236 5.900 -99.200 -91.000 TRP 75 1.040 61.949 38.712 18.250 -99.200 -91.000 TRP6 75 1.020 60.399 39.677 16.776 -99.200 -91.000 PHE 86 1.000 66.751 38.561 39.504 -99.200 -91.000 HIS 88 0.900 74.453 34.123 45.367 -99.200 -91.000 PHE 90 1.000 78.558 39.476 40.995 -99.200 -91.000 PHE 99 1.000 63.076 39.115 13.430 -99.200 -91.000 PHE 107 1.000 65.910 43.041 15.494 -99.200 -91.000 TYR 111 0.840 68.451 47.941 29.844 -99.200 -91.000 HIS 112 0.900 74.993 45.561 33.096 -99.200 -91.000 TYR 119 0.840 76.527 46.434 25.917 -99.200 -91.000 PHE 128 1.000 75.143 52.781 16.323 -99.200 -91.000 PHE 163 1.000 86.371 26.290 34.120 -99.200 -91.000 HIS 172 0.900 102.275 27.305 28.513 -99.200 -91.000 HIS 176 0.900 97.524 42.291 28.386 -99.200 -91.000 HIS 190 0.900 81.492 44.103 29.652 -99.200 -91.000 TYR 199 0.840 82.040 34.252 26.008 -99.200 -91.000 TYR 200 0.840 87.541 29.909 27.025 -99.200 -91.000 PHE 202 1.000 84.290 24.026 24.344 -99.200 -91.000 HIS 205 0.900 71.829 25.921 26.729 -99.200 -91.000 TRP 207 1.040 68.911 30.416 25.746 -99.200 -91.000 TRP6 207 1.020 67.819 28.328 25.595 -99.200 -91.000 TYR 259 0.840 74.740 19.522 22.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cziA1 PRO 15 HA 0.12 -0.14 0.18 -0.51 4.44 4.09 2cziA1 PRO 15 HB2 0.28 0.02 0.00 -0.04 2.28 2.53 2cziA1 PRO 15 HB3 0.37 0.01 -0.02 -0.04 2.02 2.33 2cziA1 PRO 15 HG2 -0.16 -0.03 0.06 -0.04 2.03 1.85 2cziA1 PRO 15 HG3 -0.03 0.01 0.07 -0.04 2.03 2.04 2cziA1 PRO 15 HD2 -0.13 0.02 0.05 -0.04 3.68 3.58 2cziA1 PRO 15 HD3 -0.04 0.01 0.04 -0.04 3.65 3.62 2cziA1 TRP 16 H 0.27 -0.03 0.04 -0.55 7.97 7.70 2cziA1 TRP 16 HA 0.12 0.42 1.24 -0.75 4.62 5.64 2cziA1 TRP 16 HB2 0.07 0.03 0.07 -0.04 3.23 3.36 2cziA1 TRP 16 HB3 0.07 -0.41 0.26 -0.04 3.23 3.11 2cziA1 TRP 16 HD1 0.04 -0.00 -0.05 -0.04 7.22 7.16 2cziA1 TRP 16 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 2cziA1 TRP 16 HE3 0.04 -0.07 -0.49 -0.04 7.59 7.03 2cziA1 TRP 16 HZ2 -0.00 0.03 -0.02 -0.04 7.44 7.41 2cziA1 TRP 16 HZ3 -0.08 -0.02 -0.08 -0.04 7.13 6.91 2cziA1 TRP 16 HH2 -0.03 0.05 -0.05 -0.04 7.19 7.12 2cziA1 GLU 17 H 0.44 0.10 0.21 -0.55 8.60 8.80 2cziA1 GLU 17 HA 0.38 0.22 0.96 -0.75 4.29 5.10 2cziA1 GLU 17 HB2 0.02 0.14 -0.00 -0.04 2.09 2.20 2cziA1 GLU 17 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 2cziA1 GLU 17 HG2 0.04 0.03 -0.16 -0.04 2.34 2.22 2cziA1 GLU 17 HG3 0.14 -0.12 -0.01 -0.04 2.34 2.30 2cziA1 GLU 18 H 0.23 0.13 0.17 -0.55 8.60 8.58 2cziA1 GLU 18 HA 0.20 0.13 0.42 -0.75 4.29 4.28 2cziA1 GLU 18 HB2 0.22 0.00 0.16 -0.04 2.09 2.43 2cziA1 GLU 18 HB3 0.41 0.03 0.02 -0.04 1.99 2.40 2cziA1 GLU 18 HG2 0.32 0.05 0.01 -0.04 2.34 2.67 2cziA1 GLU 18 HG3 0.16 0.02 0.08 -0.04 2.34 2.56 2cziA1 CYS 19 H 0.23 -0.08 -0.64 -0.55 8.50 7.45 2cziA1 CYS 19 HA 0.24 0.20 0.43 -0.75 4.58 4.70 2cziA1 CYS 19 HB2 0.08 0.04 -0.29 -0.04 2.97 2.76 2cziA1 CYS 19 HB3 -0.22 0.10 -0.15 -0.04 2.97 2.66 2cziA1 PHE 20 H 0.38 0.05 -0.31 -0.55 8.34 7.90 2cziA1 PHE 20 HA -0.45 0.10 0.53 -0.75 4.62 4.05 2cziA1 PHE 20 HB2 -0.25 0.15 0.12 -0.04 3.15 3.13 2cziA1 PHE 20 HB3 -0.01 -0.01 0.25 -0.04 3.06 3.25 2cziA1 PHE 20 HD2 -0.89 0.01 -0.12 -0.04 7.28 6.23 2cziA1 PHE 20 HE2 -0.14 -0.03 -0.12 -0.04 7.38 7.04 2cziA1 PHE 20 HZ -0.08 0.00 -0.10 -0.04 7.32 7.10 2cziA1 GLN 21 H 0.24 0.76 0.11 -0.55 8.47 9.03 2cziA1 GLN 21 HA -0.01 0.03 0.29 -0.75 4.36 3.92 2cziA1 GLN 21 HB2 0.13 0.08 0.09 -0.04 2.15 2.42 2cziA1 GLN 21 HB3 0.06 0.04 -0.06 -0.04 2.02 2.02 2cziA1 GLN 21 HG2 0.05 0.01 -0.01 -0.04 2.40 2.41 2cziA1 GLN 21 HG3 0.04 0.00 0.04 -0.04 2.39 2.43 2cziA1 GLN 21 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 2cziA1 GLN 21 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 2cziA1 ALA 22 H 0.14 0.15 -0.85 -0.55 8.40 7.29 2cziA1 ALA 22 HA 0.01 0.06 0.47 -0.75 4.34 4.13 2cziA1 ALA 22 HB3 0.16 0.06 0.03 -0.04 1.41 1.62 2cziA1 ALA 23 H 0.14 0.49 -0.10 -0.55 8.40 8.39 2cziA1 ALA 23 HA 0.06 -0.01 0.29 -0.75 4.34 3.92 2cziA1 ALA 23 HB3 0.23 0.04 0.09 -0.04 1.41 1.73 2cziA1 VAL 24 H -0.26 0.51 -0.50 -0.55 8.24 7.44 2cziA1 VAL 24 HA -0.20 0.06 0.52 -0.75 4.13 3.75 2cziA1 VAL 24 HB -0.53 -0.03 -0.05 -0.04 2.12 1.47 2cziA1 VAL 24 HG13 -0.25 0.11 -0.00 -0.04 0.97 0.79 2cziA1 VAL 24 HG23 -0.18 -0.01 -0.17 -0.04 0.95 0.55 2cziA1 GLN 25 H -0.11 0.47 -0.07 -0.55 8.47 8.21 2cziA1 GLN 25 HA -0.10 -0.00 0.39 -0.75 4.36 3.90 2cziA1 GLN 25 HB2 -0.06 0.09 0.21 -0.04 2.15 2.35 2cziA1 GLN 25 HB3 -0.05 0.07 0.27 -0.04 2.02 2.26 2cziA1 GLN 25 HG2 -0.06 -0.08 -0.06 -0.04 2.40 2.16 2cziA1 GLN 25 HG3 -0.05 -0.01 0.03 -0.04 2.39 2.32 2cziA1 GLN 25 HE21 -0.05 0.01 -0.06 -0.04 6.97 6.83 2cziA1 GLN 25 HE22 -0.05 -0.06 -0.15 -0.04 7.69 7.39 2cziA1 LEU 26 H -0.07 0.77 -0.14 -0.55 8.37 8.38 2cziA1 LEU 26 HA -0.07 0.00 0.44 -0.75 4.35 3.97 2cziA1 LEU 26 HB2 -0.07 0.11 -0.04 -0.04 1.64 1.59 2cziA1 LEU 26 HB3 -0.07 -0.05 -0.10 -0.04 1.64 1.38 2cziA1 LEU 26 HG -0.11 0.01 -0.06 -0.04 1.64 1.44 2cziA1 LEU 26 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 2cziA1 LEU 26 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2cziA1 ALA 27 H -0.09 0.41 -0.36 -0.55 8.40 7.81 2cziA1 ALA 27 HA -0.04 -0.00 0.34 -0.75 4.34 3.88 2cziA1 ALA 27 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2cziA1 LEU 28 H -0.18 0.48 -0.45 -0.55 8.37 7.68 2cziA1 LEU 28 HA -0.59 0.05 0.45 -0.75 4.35 3.51 2cziA1 LEU 28 HB2 -0.16 0.19 0.17 -0.04 1.64 1.80 2cziA1 LEU 28 HB3 -0.17 -0.05 -0.04 -0.04 1.64 1.33 2cziA1 LEU 28 HG -0.30 0.12 -0.06 -0.04 1.64 1.36 2cziA1 LEU 28 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 2cziA1 LEU 28 HD23 -0.52 -0.02 -0.08 -0.04 0.89 0.23 2cziA1 ARG 29 H -0.10 0.51 0.03 -0.55 8.46 8.35 2cziA1 ARG 29 HA -0.04 0.04 0.50 -0.75 4.34 4.09 2cziA1 ARG 29 HB2 -0.06 0.05 0.23 -0.04 1.90 2.08 2cziA1 ARG 29 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 2cziA1 ARG 29 HG2 -0.04 -0.03 0.07 -0.04 1.67 1.62 2cziA1 ARG 29 HG3 -0.06 0.14 0.08 -0.04 1.67 1.79 2cziA1 ARG 29 HD2 -0.04 0.00 0.00 -0.04 3.22 3.15 2cziA1 ARG 29 HD3 -0.05 0.00 0.00 -0.04 3.22 3.14 2cziA1 ALA 30 H -0.05 0.79 -0.02 -0.55 8.40 8.57 2cziA1 ALA 30 HA -0.01 -0.03 0.28 -0.75 4.34 3.81 2cziA1 ALA 30 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 2cziA1 GLY 31 H 0.01 0.19 -1.48 -0.55 8.43 6.61 2cziA1 GLY 31 HA2 0.11 0.08 0.84 -0.51 4.01 4.53 2cziA1 GLY 31 HA3 0.36 0.10 0.26 -0.51 4.01 4.22 2cziA1 GLN 32 H 0.03 0.50 0.18 -0.55 8.47 8.64 2cziA1 GLN 32 HA 0.05 0.13 0.68 -0.75 4.36 4.46 2cziA1 GLN 32 HB2 0.02 0.13 0.21 -0.04 2.15 2.47 2cziA1 GLN 32 HB3 0.01 -0.02 0.26 -0.04 2.02 2.23 2cziA1 GLN 32 HG2 0.01 -0.06 -0.09 -0.04 2.40 2.23 2cziA1 GLN 32 HG3 0.03 0.03 0.06 -0.04 2.39 2.47 2cziA1 GLN 32 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2cziA1 GLN 32 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 2cziA1 ILE 33 H 0.00 0.62 0.19 -0.55 8.25 8.52 2cziA1 ILE 33 HA 0.01 0.05 0.33 -0.75 4.18 3.82 2cziA1 ILE 33 HB 0.00 0.01 0.01 -0.04 1.89 1.88 2cziA1 ILE 33 HG12 -0.00 0.04 -0.05 -0.04 1.49 1.44 2cziA1 ILE 33 HG13 0.00 0.04 -0.34 -0.04 1.21 0.87 2cziA1 ILE 33 HG23 -0.01 0.03 0.01 -0.04 0.93 0.92 2cziA1 ILE 33 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 2cziA1 ILE 34 H -0.01 0.07 -1.07 -0.55 8.25 6.69 2cziA1 ILE 34 HA -0.03 0.13 0.63 -0.75 4.18 4.16 2cziA1 ILE 34 HB -0.10 -0.03 -0.07 -0.04 1.89 1.66 2cziA1 ILE 34 HG12 -0.21 0.09 -0.38 -0.04 1.49 0.94 2cziA1 ILE 34 HG13 -0.52 -0.06 -0.10 -0.04 1.21 0.48 2cziA1 ILE 34 HG23 -0.02 0.04 -0.21 -0.04 0.93 0.70 2cziA1 ILE 34 HD13 -0.21 -0.01 -0.09 -0.04 0.88 0.52 2cziA1 ARG 35 H -0.02 0.30 -0.15 -0.55 8.46 8.03 2cziA1 ARG 35 HA -0.08 0.01 0.50 -0.75 4.34 4.02 2cziA1 ARG 35 HB2 -0.02 0.05 0.10 -0.04 1.90 1.98 2cziA1 ARG 35 HB3 0.01 0.03 0.34 -0.04 1.80 2.14 2cziA1 ARG 35 HG2 0.00 -0.03 -0.22 -0.04 1.67 1.38 2cziA1 ARG 35 HG3 -0.01 -0.05 -0.04 -0.04 1.67 1.53 2cziA1 ARG 35 HD2 0.03 0.04 0.08 -0.04 3.22 3.33 2cziA1 ARG 35 HD3 0.02 -0.08 0.01 -0.04 3.22 3.14 2cziA1 LYS 36 H 0.00 0.57 -0.08 -0.55 8.42 8.36 2cziA1 LYS 36 HA 0.01 0.08 0.36 -0.75 4.32 4.02 2cziA1 LYS 36 HB2 0.01 0.07 -0.04 -0.04 1.87 1.87 2cziA1 LYS 36 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 2cziA1 LYS 36 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2cziA1 LYS 36 HG3 0.01 0.15 -0.01 -0.04 1.46 1.57 2cziA1 LYS 36 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.56 2cziA1 LYS 36 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2cziA1 LYS 36 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 2cziA1 LYS 36 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.85 2cziA1 ALA 37 H 0.02 0.09 -0.76 -0.55 8.40 7.20 2cziA1 ALA 37 HA 0.08 0.05 0.41 -0.75 4.34 4.12 2cziA1 ALA 37 HB3 0.16 0.09 0.06 -0.04 1.41 1.68 2cziA1 LEU 38 H 0.04 0.32 -0.36 -0.55 8.37 7.82 2cziA1 LEU 38 HA 0.20 0.03 0.38 -0.75 4.35 4.22 2cziA1 LEU 38 HB2 0.02 0.17 0.08 -0.04 1.64 1.86 2cziA1 LEU 38 HB3 0.08 -0.02 0.17 -0.04 1.64 1.83 2cziA1 LEU 38 HG 0.14 -0.05 -0.02 -0.04 1.64 1.68 2cziA1 LEU 38 HD13 -0.21 0.02 0.10 -0.04 0.93 0.80 2cziA1 LEU 38 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 2cziA1 THR 39 H 0.05 0.31 -1.11 -0.55 8.28 6.99 2cziA1 THR 39 HA 0.03 0.13 0.70 -0.75 4.39 4.50 2cziA1 THR 39 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 2cziA1 THR 39 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 2cziA1 GLU 40 H 0.06 0.10 -0.73 -0.55 8.60 7.48 2cziA1 GLU 40 HA 0.02 0.10 0.56 -0.75 4.29 4.21 2cziA1 GLU 40 HB2 0.00 -0.15 0.02 -0.04 2.09 1.91 2cziA1 GLU 40 HB3 0.03 0.11 0.08 -0.04 1.99 2.17 2cziA1 GLU 40 HG2 0.08 0.02 -0.06 -0.04 2.34 2.34 2cziA1 GLU 40 HG3 0.03 -0.00 -0.13 -0.04 2.34 2.19 2cziA1 GLU 41 H -0.00 0.14 0.07 -0.55 8.60 8.27 2cziA1 GLU 41 HA -0.00 0.19 0.45 -0.75 4.29 4.17 2cziA1 GLU 41 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 2cziA1 GLU 41 HB3 0.00 0.14 -0.05 -0.04 1.99 2.04 2cziA1 GLU 41 HG2 0.00 -0.07 0.02 -0.04 2.34 2.24 2cziA1 GLU 41 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 2cziA1 THR 46 HA -0.04 -0.10 -0.08 -0.75 4.39 3.42 2cziA1 THR 46 HB -0.03 0.06 0.18 -0.04 4.32 4.49 2cziA1 THR 46 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 2cziA1 LYS 47 H -0.04 0.25 0.15 -0.55 8.42 8.24 2cziA1 LYS 47 HA -0.07 0.11 0.34 -0.75 4.32 3.94 2cziA1 LYS 47 HB2 -0.04 -0.09 0.13 -0.04 1.87 1.83 2cziA1 LYS 47 HB3 -0.05 0.03 0.06 -0.04 1.79 1.80 2cziA1 LYS 47 HG2 -0.03 0.04 0.11 -0.04 1.46 1.53 2cziA1 LYS 47 HG3 -0.03 0.03 0.16 -0.04 1.46 1.58 2cziA1 LYS 47 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.65 2cziA1 LYS 47 HD3 -0.02 0.01 0.04 -0.04 1.68 1.66 2cziA1 LYS 47 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 2cziA1 LYS 47 HE3 -0.01 0.01 0.05 -0.04 2.99 2.99 2cziA1 THR 48 H -0.04 0.06 -0.13 -0.55 8.28 7.62 2cziA1 THR 48 HA -0.06 0.23 0.97 -0.75 4.39 4.78 2cziA1 THR 48 HB -0.04 0.03 -0.07 -0.04 4.32 4.20 2cziA1 THR 48 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 2cziA1 SER 49 H -0.05 0.10 -0.17 -0.55 8.46 7.80 2cziA1 SER 49 HA -0.05 0.07 0.39 -0.75 4.49 4.15 2cziA1 SER 49 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 2cziA1 SER 49 HB3 -0.04 0.07 -0.10 -0.04 3.93 3.82 2cziA1 ALA 50 H -0.07 0.42 -0.25 -0.55 8.40 7.95 2cziA1 ALA 50 HA -0.10 0.02 0.36 -0.75 4.34 3.87 2cziA1 ALA 50 HB3 -0.10 0.06 0.05 -0.04 1.41 1.37 2cziA1 ALA 51 H -0.10 0.18 -0.28 -0.55 8.40 7.65 2cziA1 ALA 51 HA -0.15 0.00 0.36 -0.75 4.34 3.81 2cziA1 ALA 51 HB3 -0.08 0.07 0.14 -0.04 1.41 1.50 2cziA1 ASP 52 H -0.10 0.38 -0.62 -0.55 8.40 7.52 2cziA1 ASP 52 HA -0.11 0.02 0.63 -0.75 4.63 4.42 2cziA1 ASP 52 HB2 -0.07 0.18 0.19 -0.04 2.71 2.97 2cziA1 ASP 52 HB3 -0.07 -0.06 0.02 -0.04 2.70 2.55 2cziA1 LEU 53 H -0.10 0.51 0.14 -0.55 8.37 8.37 2cziA1 LEU 53 HA -0.07 -0.02 0.32 -0.75 4.35 3.82 2cziA1 LEU 53 HB2 -0.07 -0.00 0.14 -0.04 1.64 1.66 2cziA1 LEU 53 HB3 -0.15 0.12 0.17 -0.04 1.64 1.74 2cziA1 LEU 53 HG -0.01 -0.03 -0.18 -0.04 1.64 1.38 2cziA1 LEU 53 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2cziA1 LEU 53 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2cziA1 VAL 54 H -0.30 0.62 -0.41 -0.55 8.24 7.61 2cziA1 VAL 54 HA -0.52 0.02 0.30 -0.75 4.13 3.17 2cziA1 VAL 54 HB -0.32 0.18 0.07 -0.04 2.12 2.01 2cziA1 VAL 54 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 2cziA1 VAL 54 HG23 -1.42 0.03 -0.13 -0.04 0.95 -0.61 2cziA1 THR 55 H -0.18 0.41 0.04 -0.55 8.28 8.00 2cziA1 THR 55 HA -0.17 -0.09 0.37 -0.75 4.39 3.74 2cziA1 THR 55 HB -0.40 -0.06 0.06 -0.04 4.32 3.89 2cziA1 THR 55 HG23 -0.11 0.05 0.14 -0.04 1.22 1.25 2cziA1 GLU 56 H -0.16 0.78 -0.25 -0.55 8.60 8.42 2cziA1 GLU 56 HA -0.14 -0.05 0.33 -0.75 4.29 3.68 2cziA1 GLU 56 HB2 -0.08 0.13 -0.02 -0.04 2.09 2.08 2cziA1 GLU 56 HB3 -0.04 0.05 -0.04 -0.04 1.99 1.93 2cziA1 GLU 56 HG2 -0.06 -0.04 -0.02 -0.04 2.34 2.18 2cziA1 GLU 56 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.22 2cziA1 THR 57 H -0.03 0.68 -0.13 -0.55 8.28 8.26 2cziA1 THR 57 HA 0.05 -0.01 0.44 -0.75 4.39 4.12 2cziA1 THR 57 HB 0.27 0.11 0.25 -0.04 4.32 4.92 2cziA1 THR 57 HG23 0.14 -0.03 -0.13 -0.04 1.22 1.17 2cziA1 ASP 58 H 0.04 0.74 0.08 -0.55 8.40 8.71 2cziA1 ASP 58 HA 0.06 -0.04 0.30 -0.75 4.63 4.19 2cziA1 ASP 58 HB2 0.04 0.01 0.03 -0.04 2.71 2.76 2cziA1 ASP 58 HB3 -0.01 0.13 0.13 -0.04 2.70 2.92 2cziA1 HIS 59 H 0.01 0.86 -0.19 -0.55 8.41 8.54 2cziA1 HIS 59 HA -0.04 -0.08 0.47 -0.75 4.63 4.23 2cziA1 HIS 59 HB2 -0.02 0.17 0.12 -0.04 3.26 3.49 2cziA1 HIS 59 HB3 -0.03 -0.05 0.00 -0.04 3.20 3.08 2cziA1 HIS 59 HD2 -0.03 0.01 -0.04 -0.04 6.97 6.86 2cziA1 HIS 59 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 2cziA1 LEU 60 H 0.06 0.54 -0.15 -0.55 8.37 8.27 2cziA1 LEU 60 HA 0.02 -0.02 0.46 -0.75 4.35 4.05 2cziA1 LEU 60 HB2 0.02 0.07 0.16 -0.04 1.64 1.86 2cziA1 LEU 60 HB3 0.03 0.11 0.23 -0.04 1.64 1.96 2cziA1 LEU 60 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 2cziA1 LEU 60 HD13 0.00 -0.02 -0.26 -0.04 0.93 0.61 2cziA1 LEU 60 HD23 -0.01 -0.03 0.08 -0.04 0.89 0.90 2cziA1 VAL 61 H 0.03 0.73 -0.08 -0.55 8.24 8.37 2cziA1 VAL 61 HA -0.02 0.03 0.51 -0.75 4.13 3.89 2cziA1 VAL 61 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 2cziA1 VAL 61 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.92 2cziA1 VAL 61 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 2cziA1 GLU 62 H -0.01 0.59 0.07 -0.55 8.60 8.70 2cziA1 GLU 62 HA -0.07 -0.06 0.31 -0.75 4.29 3.72 2cziA1 GLU 62 HB2 -0.05 0.03 0.20 -0.04 2.09 2.22 2cziA1 GLU 62 HB3 -0.06 0.11 0.11 -0.04 1.99 2.11 2cziA1 GLU 62 HG2 -0.11 0.04 -0.07 -0.04 2.34 2.15 2cziA1 GLU 62 HG3 -0.10 -0.07 0.06 -0.04 2.34 2.19 2cziA1 ASP 63 H -0.05 0.47 -0.46 -0.55 8.40 7.82 2cziA1 ASP 63 HA -0.11 -0.01 0.31 -0.75 4.63 4.07 2cziA1 ASP 63 HB2 -0.05 0.15 0.11 -0.04 2.71 2.88 2cziA1 ASP 63 HB3 -0.05 0.06 0.06 -0.04 2.70 2.73 2cziA1 LEU 64 H -0.06 0.46 -0.09 -0.55 8.37 8.14 2cziA1 LEU 64 HA -0.08 -0.03 0.38 -0.75 4.35 3.88 2cziA1 LEU 64 HB2 -0.04 0.11 0.23 -0.04 1.64 1.90 2cziA1 LEU 64 HB3 -0.06 0.17 0.30 -0.04 1.64 2.02 2cziA1 LEU 64 HG -0.07 -0.05 -0.20 -0.04 1.64 1.28 2cziA1 LEU 64 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.85 2cziA1 LEU 64 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 2cziA1 ILE 65 H -0.09 0.52 -0.11 -0.55 8.25 8.01 2cziA1 ILE 65 HA -0.15 -0.00 0.46 -0.75 4.18 3.73 2cziA1 ILE 65 HB -0.10 0.04 0.03 -0.04 1.89 1.82 2cziA1 ILE 65 HG12 -0.07 -0.06 -0.11 -0.04 1.49 1.20 2cziA1 ILE 65 HG13 -0.06 0.06 -0.02 -0.04 1.21 1.15 2cziA1 ILE 65 HG23 -0.13 -0.01 -0.21 -0.04 0.93 0.54 2cziA1 ILE 65 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.66 2cziA1 ILE 66 H -0.21 0.79 0.02 -0.55 8.25 8.30 2cziA1 ILE 66 HA -0.71 0.09 0.50 -0.75 4.18 3.30 2cziA1 ILE 66 HB -0.76 -0.01 0.15 -0.04 1.89 1.22 2cziA1 ILE 66 HG12 -0.19 -0.08 -0.06 -0.04 1.49 1.12 2cziA1 ILE 66 HG13 -0.25 0.14 -0.18 -0.04 1.21 0.88 2cziA1 ILE 66 HG23 -0.16 0.04 0.04 -0.04 0.93 0.81 2cziA1 ILE 66 HD13 -0.21 -0.02 0.02 -0.04 0.88 0.62 2cziA1 SER 67 H -0.25 0.12 -0.61 -0.55 8.46 7.17 2cziA1 SER 67 HA -0.21 0.21 0.96 -0.75 4.49 4.70 2cziA1 SER 67 HB2 -0.11 -0.06 0.04 -0.04 3.95 3.79 2cziA1 SER 67 HB3 -0.15 0.05 -0.10 -0.04 3.93 3.69 2cziA1 GLU 68 H -0.17 0.43 0.22 -0.55 8.60 8.53 2cziA1 GLU 68 HA -0.11 0.09 0.61 -0.75 4.29 4.12 2cziA1 GLU 68 HB2 -0.13 0.04 0.16 -0.04 2.09 2.12 2cziA1 GLU 68 HB3 -0.11 -0.06 0.06 -0.04 1.99 1.85 2cziA1 GLU 68 HG2 -0.10 0.41 0.22 -0.04 2.34 2.83 2cziA1 GLU 68 HG3 -0.08 -0.08 0.04 -0.04 2.34 2.17 2cziA1 LEU 69 H -0.24 0.32 0.00 -0.55 8.37 7.91 2cziA1 LEU 69 HA -0.12 0.03 0.48 -0.75 4.35 3.99 2cziA1 LEU 69 HB2 -0.40 0.25 0.13 -0.04 1.64 1.57 2cziA1 LEU 69 HB3 -0.37 0.05 -0.10 -0.04 1.64 1.18 2cziA1 LEU 69 HG -0.82 -0.05 -0.03 -0.04 1.64 0.71 2cziA1 LEU 69 HD13 -0.21 0.00 -0.12 -0.04 0.93 0.57 2cziA1 LEU 69 HD23 -1.13 -0.01 -0.09 -0.04 0.89 -0.38 2cziA1 ARG 70 H -0.18 -0.15 -0.71 -0.55 8.46 6.86 2cziA1 ARG 70 HA 0.27 0.17 0.37 -0.75 4.34 4.39 2cziA1 ARG 70 HB2 -0.26 0.16 -0.02 -0.04 1.90 1.73 2cziA1 ARG 70 HB3 -0.11 0.00 0.11 -0.04 1.80 1.76 2cziA1 ARG 70 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 2cziA1 ARG 70 HG3 0.04 -0.03 -0.10 -0.04 1.67 1.54 2cziA1 ARG 70 HD2 0.23 0.05 0.01 -0.04 3.22 3.47 2cziA1 ARG 70 HD3 0.58 0.03 -0.02 -0.04 3.22 3.77 2cziA1 GLU 71 H -0.10 0.37 -0.33 -0.55 8.60 7.98 2cziA1 GLU 71 HA -0.07 -0.04 0.30 -0.75 4.29 3.73 2cziA1 GLU 71 HB2 -0.09 0.09 0.21 -0.04 2.09 2.26 2cziA1 GLU 71 HB3 -0.13 0.15 0.17 -0.04 1.99 2.15 2cziA1 GLU 71 HG2 -0.08 -0.07 0.02 -0.04 2.34 2.16 2cziA1 GLU 71 HG3 -0.11 -0.04 -0.19 -0.04 2.34 1.96 2cziA1 ARG 72 H -0.22 0.25 -0.47 -0.55 8.46 7.47 2cziA1 ARG 72 HA -0.41 0.02 0.63 -0.75 4.34 3.83 2cziA1 ARG 72 HB2 -1.23 0.03 -0.05 -0.04 1.90 0.60 2cziA1 ARG 72 HB3 -1.07 -0.12 0.04 -0.04 1.80 0.61 2cziA1 ARG 72 HG2 -0.27 -0.03 -0.09 -0.04 1.67 1.24 2cziA1 ARG 72 HG3 -0.25 0.37 0.08 -0.04 1.67 1.83 2cziA1 ARG 72 HD2 -0.24 -0.04 -0.02 -0.04 3.22 2.88 2cziA1 ARG 72 HD3 -0.17 -0.05 -0.02 -0.04 3.22 2.94 2cziA1 PHE 73 H -0.42 0.01 0.08 -0.55 8.34 7.46 2cziA1 PHE 73 HA -0.08 -0.07 0.37 -0.75 4.62 4.08 2cziA1 PHE 73 HB2 -0.38 0.18 0.29 -0.04 3.15 3.20 2cziA1 PHE 73 HB3 -0.86 -0.10 0.14 -0.04 3.06 2.19 2cziA1 PHE 73 HD2 -0.08 0.22 -0.06 -0.04 7.28 7.31 2cziA1 PHE 73 HE2 0.02 -0.05 -0.09 -0.04 7.38 7.22 2cziA1 PHE 73 HZ 0.10 0.14 -0.39 -0.04 7.32 7.14 2cziA1 PRO 74 HA 0.12 0.29 0.39 -0.51 4.44 4.73 2cziA1 PRO 74 HB2 0.06 -0.06 0.09 -0.04 2.28 2.33 2cziA1 PRO 74 HB3 0.02 0.15 0.06 -0.04 2.02 2.20 2cziA1 PRO 74 HG2 0.06 -0.04 -0.09 -0.04 2.03 1.93 2cziA1 PRO 74 HG3 0.02 -0.00 0.02 -0.04 2.03 2.02 2cziA1 PRO 74 HD2 0.03 -0.09 0.11 -0.04 3.68 3.69 2cziA1 PRO 74 HD3 -0.05 0.21 -0.10 -0.04 3.65 3.67 2cziA1 SER 75 H 0.19 -0.03 -0.81 -0.55 8.46 7.26 2cziA1 SER 75 HA 0.15 0.25 0.99 -0.75 4.49 5.13 2cziA1 SER 75 HB2 0.14 -0.03 0.09 -0.04 3.95 4.11 2cziA1 SER 75 HB3 0.14 -0.04 -0.07 -0.04 3.93 3.92 2cziA1 HIS 76 H 0.34 0.42 0.11 -0.55 8.41 8.74 2cziA1 HIS 76 HA 0.06 0.01 0.64 -0.75 4.63 4.58 2cziA1 HIS 76 HB2 0.22 0.14 0.15 -0.04 3.26 3.73 2cziA1 HIS 76 HB3 0.17 0.11 0.13 -0.04 3.20 3.56 2cziA1 HIS 76 HD2 0.16 -0.16 -0.17 -0.04 6.97 6.76 2cziA1 HIS 76 HE1 -0.15 -0.15 -0.00 -0.04 7.75 7.41 2cziA1 ARG 77 H -0.05 0.23 0.13 -0.55 8.46 8.22 2cziA1 ARG 77 HA -0.02 0.20 0.75 -0.75 4.34 4.51 2cziA1 ARG 77 HB2 -0.04 -0.06 0.00 -0.04 1.90 1.76 2cziA1 ARG 77 HB3 0.02 0.05 0.10 -0.04 1.80 1.92 2cziA1 ARG 77 HG2 0.03 0.09 -0.10 -0.04 1.67 1.65 2cziA1 ARG 77 HG3 0.01 -0.10 0.00 -0.04 1.67 1.54 2cziA1 ARG 77 HD2 0.05 0.00 0.07 -0.04 3.22 3.31 2cziA1 ARG 77 HD3 0.08 0.04 0.09 -0.04 3.22 3.39 2cziA1 PHE 78 H 0.15 0.24 0.24 -0.55 8.34 8.42 2cziA1 PHE 78 HA 0.25 0.22 0.95 -0.75 4.62 5.29 2cziA1 PHE 78 HB2 0.09 -0.01 0.03 -0.04 3.15 3.22 2cziA1 PHE 78 HB3 0.10 -0.07 0.10 -0.04 3.06 3.14 2cziA1 PHE 78 HD2 0.13 -0.02 -0.02 -0.04 7.28 7.33 2cziA1 PHE 78 HE2 -0.19 0.00 -0.12 -0.04 7.38 7.03 2cziA1 PHE 78 HZ -0.04 0.15 -0.50 -0.04 7.32 6.89 2cziA1 ILE 79 H 0.34 0.46 0.34 -0.55 8.25 8.84 2cziA1 ILE 79 HA 0.18 0.27 0.63 -0.75 4.18 4.50 2cziA1 ILE 79 HB 0.25 -0.15 -0.00 -0.04 1.89 1.95 2cziA1 ILE 79 HG12 0.15 0.26 0.05 -0.04 1.49 1.91 2cziA1 ILE 79 HG13 0.16 -0.13 -0.85 -0.04 1.21 0.35 2cziA1 ILE 79 HG23 0.35 0.02 -0.05 -0.04 0.93 1.21 2cziA1 ILE 79 HD13 0.11 -0.04 -0.24 -0.04 0.88 0.67 2cziA1 ALA 80 H 0.01 0.56 0.15 -0.55 8.40 8.57 2cziA1 ALA 80 HA -0.26 0.48 0.63 -0.75 4.34 4.44 2cziA1 ALA 80 HB3 -0.14 -0.05 0.01 -0.04 1.41 1.20 2cziA1 GLU 81 H -0.84 0.12 0.20 -0.55 8.60 7.54 2cziA1 GLU 81 HA -1.71 0.09 0.38 -0.75 4.29 2.29 2cziA1 GLU 81 HB2 -0.52 -0.08 0.20 -0.04 2.09 1.65 2cziA1 GLU 81 HB3 -0.31 0.06 -0.01 -0.04 1.99 1.69 2cziA1 GLU 81 HG2 -0.33 0.07 0.10 -0.04 2.34 2.14 2cziA1 GLU 81 HG3 -1.01 -0.06 0.08 -0.04 2.34 1.30 2cziA1 GLU 82 H -0.27 -0.08 -0.26 -0.55 8.60 7.45 2cziA1 GLU 82 HA -0.11 0.20 0.79 -0.75 4.29 4.42 2cziA1 GLU 82 HB2 -0.14 -0.17 0.14 -0.04 2.09 1.87 2cziA1 GLU 82 HB3 -0.14 0.09 0.02 -0.04 1.99 1.91 2cziA1 GLU 82 HG2 -0.04 0.06 -0.02 -0.04 2.34 2.31 2cziA1 GLU 82 HG3 -0.07 -0.09 -0.12 -0.04 2.34 2.02 2cziA1 ALA 83 H -0.12 -0.01 -0.04 -0.55 8.40 7.68 2cziA1 ALA 83 HA -0.03 0.27 0.55 -0.75 4.34 4.38 2cziA1 ALA 83 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2cziA1 LYS 89 HA 0.15 -0.06 0.19 -0.75 4.32 3.86 2cziA1 LYS 89 HB2 0.07 -0.01 -0.01 -0.04 1.87 1.89 2cziA1 LYS 89 HB3 0.08 -0.06 0.01 -0.04 1.79 1.78 2cziA1 LYS 89 HG2 0.08 0.03 0.08 -0.04 1.46 1.61 2cziA1 LYS 89 HG3 0.06 -0.00 0.03 -0.04 1.46 1.50 2cziA1 LYS 89 HD2 0.12 -0.00 0.07 -0.04 1.69 1.83 2cziA1 LYS 89 HD3 0.08 0.01 0.05 -0.04 1.68 1.77 2cziA1 LYS 89 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 2cziA1 LYS 89 HE3 0.08 -0.02 0.03 -0.04 2.99 3.04 2cziA1 CYS 90 H 0.12 0.11 0.03 -0.55 8.50 8.21 2cziA1 CYS 90 HA 0.16 0.22 0.81 -0.75 4.58 5.02 2cziA1 CYS 90 HB2 0.08 -0.03 0.05 -0.04 2.97 3.04 2cziA1 CYS 90 HB3 0.03 0.02 0.23 -0.04 2.97 3.20 2cziA1 VAL 91 H 0.08 0.47 -0.09 -0.55 8.24 8.15 2cziA1 VAL 91 HA 0.02 0.11 0.84 -0.75 4.13 4.35 2cziA1 VAL 91 HB 0.03 0.00 -0.05 -0.04 2.12 2.06 2cziA1 VAL 91 HG13 0.05 0.01 -0.02 -0.04 0.97 0.98 2cziA1 VAL 91 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 2cziA1 LEU 92 H -0.02 0.16 0.00 -0.55 8.37 7.97 2cziA1 LEU 92 HA -0.02 0.18 0.94 -0.75 4.35 4.69 2cziA1 LEU 92 HB2 -0.09 0.10 -0.07 -0.04 1.64 1.53 2cziA1 LEU 92 HB3 -0.03 -0.06 -0.12 -0.04 1.64 1.40 2cziA1 LEU 92 HG -0.12 0.02 0.08 -0.04 1.64 1.57 2cziA1 LEU 92 HD13 -0.14 0.02 -0.15 -0.04 0.93 0.62 2cziA1 LEU 92 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.75 2cziA1 THR 93 H -0.04 0.15 0.16 -0.55 8.28 8.00 2cziA1 THR 93 HA -0.06 0.14 0.52 -0.75 4.39 4.24 2cziA1 THR 93 HB 0.01 0.06 0.10 -0.04 4.32 4.45 2cziA1 THR 93 HG23 -0.01 0.05 0.08 -0.04 1.22 1.31 2cziA1 HIS 94 H 0.10 0.16 0.13 -0.55 8.41 8.25 2cziA1 HIS 94 HA -0.11 0.07 0.41 -0.75 4.63 4.25 2cziA1 HIS 94 HB2 -0.06 0.00 0.08 -0.04 3.26 3.25 2cziA1 HIS 94 HB3 -0.08 -0.02 0.11 -0.04 3.20 3.17 2cziA1 HIS 94 HD2 -0.08 0.02 -0.15 -0.04 6.97 6.71 2cziA1 HIS 94 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 2cziA1 SER 95 H -0.03 -0.07 -0.52 -0.55 8.46 7.29 2cziA1 SER 95 HA -0.07 0.10 0.45 -0.75 4.49 4.22 2cziA1 SER 95 HB2 -0.05 -0.04 -0.10 -0.04 3.95 3.71 2cziA1 SER 95 HB3 -0.04 0.14 0.06 -0.04 3.93 4.05 2cziA1 PRO 96 HA -0.49 0.24 0.78 -0.51 4.44 4.45 2cziA1 PRO 96 HB2 -0.33 0.01 0.12 -0.04 2.28 2.04 2cziA1 PRO 96 HB3 -0.29 -0.01 0.17 -0.04 2.02 1.85 2cziA1 PRO 96 HG2 -0.77 0.01 0.20 -0.04 2.03 1.43 2cziA1 PRO 96 HG3 -0.47 0.02 0.12 -0.04 2.03 1.65 2cziA1 PRO 96 HD2 -0.13 0.09 0.22 -0.04 3.68 3.82 2cziA1 PRO 96 HD3 -0.16 0.11 0.22 -0.04 3.65 3.78 2cziA1 THR 97 H -0.37 0.40 0.36 -0.55 8.28 8.12 2cziA1 THR 97 HA -0.07 0.20 0.91 -0.75 4.39 4.68 2cziA1 THR 97 HB -0.07 -0.07 -0.10 -0.04 4.32 4.04 2cziA1 THR 97 HG23 -0.18 0.09 0.02 -0.04 1.22 1.11 2cziA1 TRP 98 H 0.14 0.76 0.18 -0.55 7.97 8.50 2cziA1 TRP 98 HA 0.23 0.11 0.93 -0.75 4.62 5.14 2cziA1 TRP 98 HB2 -0.15 0.23 0.18 -0.04 3.23 3.45 2cziA1 TRP 98 HB3 0.40 -0.11 0.11 -0.04 3.23 3.59 2cziA1 TRP 98 HD1 0.25 0.03 -0.26 -0.04 7.22 7.20 2cziA1 TRP 98 HE1 0.26 -0.05 -0.19 -0.04 10.20 10.18 2cziA1 TRP 98 HE3 -0.03 0.13 -0.08 -0.04 7.59 7.56 2cziA1 TRP 98 HZ2 -0.04 0.16 -0.02 -0.04 7.44 7.50 2cziA1 TRP 98 HZ3 -0.19 0.03 -0.04 -0.04 7.13 6.89 2cziA1 TRP 98 HH2 -0.87 -0.14 -0.06 -0.04 7.19 6.08 2cziA1 ILE 99 H 0.18 0.45 0.19 -0.55 8.25 8.52 2cziA1 ILE 99 HA 0.27 0.12 0.70 -0.75 4.18 4.51 2cziA1 ILE 99 HB 0.15 -0.12 0.02 -0.04 1.89 1.91 2cziA1 ILE 99 HG12 0.08 0.03 -0.31 -0.04 1.49 1.25 2cziA1 ILE 99 HG13 0.01 0.07 -0.15 -0.04 1.21 1.10 2cziA1 ILE 99 HG23 0.23 -0.00 -0.25 -0.04 0.93 0.86 2cziA1 ILE 99 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2cziA1 ILE 100 H 0.24 0.73 0.41 -0.55 8.25 9.08 2cziA1 ILE 100 HA 0.22 0.22 1.25 -0.75 4.18 5.11 2cziA1 ILE 100 HB 0.08 -0.01 0.12 -0.04 1.89 2.04 2cziA1 ILE 100 HG12 0.28 -0.05 -0.12 -0.04 1.49 1.57 2cziA1 ILE 100 HG13 0.38 -0.00 -0.52 -0.04 1.21 1.02 2cziA1 ILE 100 HG23 0.05 0.00 -0.13 -0.04 0.93 0.82 2cziA1 ILE 100 HD13 0.08 -0.00 -0.12 -0.04 0.88 0.80 2cziA1 ASP 101 H 0.09 0.79 0.20 -0.55 8.40 8.93 2cziA1 ASP 101 HA -0.26 -0.01 0.78 -0.75 4.63 4.38 2cziA1 ASP 101 HB2 0.28 0.15 -0.15 -0.04 2.71 2.94 2cziA1 ASP 101 HB3 0.12 -0.06 0.22 -0.04 2.70 2.95 2cziA1 PRO 102 HA -0.01 0.09 0.40 -0.51 4.44 4.41 2cziA1 PRO 102 HB2 -0.02 0.12 0.10 -0.04 2.28 2.44 2cziA1 PRO 102 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 2cziA1 PRO 102 HG2 -0.10 0.01 0.13 -0.04 2.03 2.03 2cziA1 PRO 102 HG3 -0.10 0.04 0.13 -0.04 2.03 2.05 2cziA1 PRO 102 HD2 -0.24 -0.02 0.21 -0.04 3.68 3.58 2cziA1 PRO 102 HD3 -0.10 0.18 0.02 -0.04 3.65 3.71 2cziA1 ILE 103 H -0.02 0.03 -0.38 -0.55 8.25 7.33 2cziA1 ILE 103 HA 0.00 0.36 0.87 -0.75 4.18 4.66 2cziA1 ILE 103 HB 0.06 -0.11 0.06 -0.04 1.89 1.86 2cziA1 ILE 103 HG12 -0.00 0.25 -0.07 -0.04 1.49 1.63 2cziA1 ILE 103 HG13 0.03 -0.15 -0.51 -0.04 1.21 0.54 2cziA1 ILE 103 HG23 0.11 -0.03 -0.31 -0.04 0.93 0.65 2cziA1 ILE 103 HD13 0.14 -0.00 -0.16 -0.04 0.88 0.81 2cziA1 ASP 104 H 0.02 1.18 0.38 -0.55 8.40 9.43 2cziA1 ASP 104 HA 0.07 0.04 0.81 -0.75 4.63 4.79 2cziA1 ASP 104 HB2 0.08 0.07 0.13 -0.04 2.71 2.94 2cziA1 ASP 104 HB3 0.03 -0.01 0.26 -0.04 2.70 2.93 2cziA1 GLY 105 H 0.07 0.07 0.28 -0.55 8.43 8.31 2cziA1 GLY 105 HA2 0.06 0.06 0.48 -0.51 4.01 4.10 2cziA1 GLY 105 HA3 0.06 0.36 1.17 -0.51 4.01 5.08 2cziA1 THR 106 H 0.08 0.08 0.23 -0.55 8.28 8.13 2cziA1 THR 106 HA 0.24 0.17 0.48 -0.75 4.39 4.52 2cziA1 THR 106 HB 0.03 0.07 0.02 -0.04 4.32 4.40 2cziA1 THR 106 HG23 0.10 0.03 0.01 -0.04 1.22 1.32 2cziA1 CYS 107 H 0.06 0.03 -0.09 -0.55 8.50 7.95 2cziA1 CYS 107 HA 0.05 0.15 0.47 -0.75 4.58 4.50 2cziA1 CYS 107 HB2 0.01 -0.01 0.10 -0.04 2.97 3.03 2cziA1 CYS 107 HB3 -0.02 -0.01 0.08 -0.04 2.97 2.98 2cziA1 ASN 108 H 0.07 0.08 -0.17 -0.55 8.53 7.96 2cziA1 ASN 108 HA 0.00 0.11 0.50 -0.75 4.76 4.62 2cziA1 ASN 108 HB2 0.16 0.13 0.19 -0.04 2.88 3.31 2cziA1 ASN 108 HB3 0.33 0.02 0.08 -0.04 2.79 3.18 2cziA1 ASN 108 HD21 0.02 0.08 0.31 -0.04 7.03 7.39 2cziA1 ASN 108 HD22 0.34 -0.01 0.12 -0.04 7.74 8.15 2cziA1 PHE 109 H 0.27 0.35 -0.13 -0.55 8.34 8.29 2cziA1 PHE 109 HA 0.07 0.06 0.36 -0.75 4.62 4.35 2cziA1 PHE 109 HB2 0.03 0.07 0.10 -0.04 3.15 3.31 2cziA1 PHE 109 HB3 0.03 0.07 0.14 -0.04 3.06 3.25 2cziA1 PHE 109 HD2 0.01 -0.05 0.01 -0.04 7.28 7.22 2cziA1 PHE 109 HE2 -0.00 0.00 -0.11 -0.04 7.38 7.22 2cziA1 PHE 109 HZ -0.01 0.02 -0.09 -0.04 7.32 7.20 2cziA1 VAL 110 H 0.11 0.29 -0.45 -0.55 8.24 7.65 2cziA1 VAL 110 HA -0.18 0.00 0.28 -0.75 4.13 3.48 2cziA1 VAL 110 HB 0.11 0.16 0.15 -0.04 2.12 2.49 2cziA1 VAL 110 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 2cziA1 VAL 110 HG23 -0.11 0.02 0.05 -0.04 0.95 0.87 2cziA1 HIS 111 H 0.28 0.33 -0.42 -0.55 8.41 8.05 2cziA1 HIS 111 HA 0.04 0.14 0.76 -0.75 4.63 4.82 2cziA1 HIS 111 HB2 0.08 0.05 0.12 -0.04 3.26 3.47 2cziA1 HIS 111 HB3 0.11 -0.02 0.09 -0.04 3.20 3.33 2cziA1 HIS 111 HD2 0.02 -0.01 0.02 -0.04 6.97 6.97 2cziA1 HIS 111 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 2cziA1 ARG 112 H 0.22 0.31 -0.28 -0.55 8.46 8.16 2cziA1 ARG 112 HA 0.19 0.01 0.27 -0.75 4.34 4.06 2cziA1 ARG 112 HB2 0.11 0.15 0.31 -0.04 1.90 2.44 2cziA1 ARG 112 HB3 0.09 -0.00 0.19 -0.04 1.80 2.03 2cziA1 ARG 112 HG2 0.09 -0.01 -0.08 -0.04 1.67 1.62 2cziA1 ARG 112 HG3 0.07 -0.07 -0.66 -0.04 1.67 0.97 2cziA1 ARG 112 HD2 0.04 0.04 -0.07 -0.04 3.22 3.19 2cziA1 ARG 112 HD3 0.03 -0.06 -0.11 -0.04 3.22 3.04 2cziA1 PHE 113 H 0.33 0.46 -0.11 -0.55 8.34 8.46 2cziA1 PHE 113 HA 0.06 0.18 0.57 -0.75 4.62 4.67 2cziA1 PHE 113 HB2 0.07 0.06 0.08 -0.04 3.15 3.32 2cziA1 PHE 113 HB3 0.06 -0.19 0.10 -0.04 3.06 2.99 2cziA1 PHE 113 HD2 0.03 -0.00 -0.05 -0.04 7.28 7.22 2cziA1 PHE 113 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 2cziA1 PHE 113 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 2cziA1 PRO 114 HA -0.03 0.05 0.31 -0.51 4.44 4.26 2cziA1 PRO 114 HB2 -0.05 -0.03 0.20 -0.04 2.28 2.35 2cziA1 PRO 114 HB3 -0.05 0.07 0.11 -0.04 2.02 2.10 2cziA1 PRO 114 HG2 -0.38 -0.01 0.05 -0.04 2.03 1.65 2cziA1 PRO 114 HG3 -0.17 0.06 0.09 -0.04 2.03 1.97 2cziA1 PRO 114 HD2 -0.43 0.08 0.29 -0.04 3.68 3.57 2cziA1 PRO 114 HD3 -0.09 0.35 0.17 -0.04 3.65 4.04 2cziA1 THR 115 H 0.10 0.76 -0.16 -0.55 8.28 8.43 2cziA1 THR 115 HA -0.12 0.04 0.70 -0.75 4.39 4.25 2cziA1 THR 115 HB 0.30 0.06 -0.04 -0.04 4.32 4.60 2cziA1 THR 115 HG23 0.15 -0.04 -0.14 -0.04 1.22 1.15 2cziA1 VAL 116 H -0.27 0.21 0.12 -0.55 8.24 7.75 2cziA1 VAL 116 HA -0.05 0.24 0.94 -0.75 4.13 4.51 2cziA1 VAL 116 HB -0.02 0.12 0.06 -0.04 2.12 2.24 2cziA1 VAL 116 HG13 -0.19 -0.01 -0.03 -0.04 0.97 0.70 2cziA1 VAL 116 HG23 -0.22 -0.02 -0.25 -0.04 0.95 0.42 2cziA1 ALA 117 H -0.06 0.57 0.36 -0.55 8.40 8.73 2cziA1 ALA 117 HA -0.12 0.28 1.18 -0.75 4.34 4.93 2cziA1 ALA 117 HB3 -0.06 -0.06 0.05 -0.04 1.41 1.30 2cziA1 VAL 118 H 0.06 0.31 0.26 -0.55 8.24 8.33 2cziA1 VAL 118 HA 0.03 0.21 0.84 -0.75 4.13 4.45 2cziA1 VAL 118 HB 0.02 0.19 0.12 -0.04 2.12 2.42 2cziA1 VAL 118 HG13 0.13 -0.02 0.05 -0.04 0.97 1.09 2cziA1 VAL 118 HG23 0.03 -0.03 -0.07 -0.04 0.95 0.84 2cziA1 SER 119 H 0.07 0.43 0.17 -0.55 8.46 8.59 2cziA1 SER 119 HA 0.12 0.41 1.20 -0.75 4.49 5.46 2cziA1 SER 119 HB2 0.08 -0.07 -0.04 -0.04 3.95 3.88 2cziA1 SER 119 HB3 0.10 -0.04 0.13 -0.04 3.93 4.09 2cziA1 ILE 120 H 0.17 0.60 0.24 -0.55 8.25 8.71 2cziA1 ILE 120 HA 0.25 0.16 1.07 -0.75 4.18 4.92 2cziA1 ILE 120 HB 0.36 0.06 -0.04 -0.04 1.89 2.22 2cziA1 ILE 120 HG12 0.18 0.08 0.22 -0.04 1.49 1.93 2cziA1 ILE 120 HG13 0.42 -0.06 0.02 -0.04 1.21 1.55 2cziA1 ILE 120 HG23 0.10 -0.01 -0.28 -0.04 0.93 0.70 2cziA1 ILE 120 HD13 0.10 0.02 0.05 -0.04 0.88 1.01 2cziA1 GLY 121 H 0.29 1.09 0.35 -0.55 8.43 9.62 2cziA1 GLY 121 HA2 0.29 0.10 1.00 -0.51 4.01 4.90 2cziA1 GLY 121 HA3 0.16 -0.07 0.21 -0.51 4.01 3.80 2cziA1 PHE 122 H -0.07 0.72 0.30 -0.55 8.34 8.73 2cziA1 PHE 122 HA -0.64 0.21 1.11 -0.75 4.62 4.54 2cziA1 PHE 122 HB2 -1.23 0.01 -0.20 -0.04 3.15 1.69 2cziA1 PHE 122 HB3 -2.04 -0.07 0.05 -0.04 3.06 0.96 2cziA1 PHE 122 HD2 -1.54 -0.01 -0.22 -0.04 7.28 5.47 2cziA1 PHE 122 HE2 -0.62 0.07 -0.30 -0.04 7.38 6.49 2cziA1 PHE 122 HZ -0.55 -0.04 -0.08 -0.04 7.32 6.61 2cziA1 ALA 123 H -0.71 0.79 0.33 -0.55 8.40 8.26 2cziA1 ALA 123 HA -0.62 0.06 1.07 -0.75 4.34 4.09 2cziA1 ALA 123 HB3 -0.31 -0.01 -0.21 -0.04 1.41 0.83 2cziA1 VAL 124 H -0.50 0.72 0.32 -0.55 8.24 8.24 2cziA1 VAL 124 HA -0.50 0.14 0.83 -0.75 4.13 3.84 2cziA1 VAL 124 HB -0.37 0.06 0.01 -0.04 2.12 1.78 2cziA1 VAL 124 HG13 -0.23 0.01 0.05 -0.04 0.97 0.76 2cziA1 VAL 124 HG23 -0.77 0.01 -0.16 -0.04 0.95 -0.01 2cziA1 ARG 125 H -0.18 0.28 0.13 -0.55 8.46 8.14 2cziA1 ARG 125 HA 0.02 0.07 0.42 -0.75 4.34 4.09 2cziA1 ARG 125 HB2 -0.13 0.03 -0.38 -0.04 1.90 1.37 2cziA1 ARG 125 HB3 -0.04 0.01 0.25 -0.04 1.80 1.98 2cziA1 ARG 125 HG2 -0.08 -0.01 0.06 -0.04 1.67 1.60 2cziA1 ARG 125 HG3 -0.07 0.00 0.02 -0.04 1.67 1.58 2cziA1 ARG 125 HD2 0.05 0.01 0.09 -0.04 3.22 3.33 2cziA1 ARG 125 HD3 -0.02 0.01 0.08 -0.04 3.22 3.25 2cziA1 GLN 126 H -0.23 0.12 -0.51 -0.55 8.47 7.31 2cziA1 GLN 126 HA -0.27 0.03 0.10 -0.75 4.36 3.46 2cziA1 GLN 126 HB2 -0.89 -0.10 -0.28 -0.04 2.15 0.83 2cziA1 GLN 126 HB3 -0.40 0.16 -0.24 -0.04 2.02 1.51 2cziA1 GLN 126 HG2 -0.22 -0.03 0.19 -0.04 2.40 2.30 2cziA1 GLN 126 HG3 -0.28 0.04 -0.01 -0.04 2.39 2.09 2cziA1 GLN 126 HE21 -0.16 -0.07 0.01 -0.04 6.97 6.71 2cziA1 GLN 126 HE22 -0.22 0.25 0.04 -0.04 7.69 7.72 2cziA1 GLU 127 H -0.23 0.78 -0.22 -0.55 8.60 8.38 2cziA1 GLU 127 HA -0.14 0.05 0.64 -0.75 4.29 4.08 2cziA1 GLU 127 HB2 -0.10 0.04 0.03 -0.04 2.09 2.02 2cziA1 GLU 127 HB3 -0.14 0.07 -0.00 -0.04 1.99 1.88 2cziA1 GLU 127 HG2 -0.10 -0.01 -0.03 -0.04 2.34 2.16 2cziA1 GLU 127 HG3 -0.13 0.17 -0.24 -0.04 2.34 2.10 2cziA1 LEU 128 H -0.13 0.11 0.09 -0.55 8.37 7.90 2cziA1 LEU 128 HA -0.25 -0.01 0.46 -0.75 4.35 3.80 2cziA1 LEU 128 HB2 -0.08 -0.00 0.09 -0.04 1.64 1.61 2cziA1 LEU 128 HB3 -0.08 0.05 -0.04 -0.04 1.64 1.53 2cziA1 LEU 128 HG -0.05 0.05 0.02 -0.04 1.64 1.62 2cziA1 LEU 128 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.68 2cziA1 LEU 128 HD23 -0.09 -0.04 0.03 -0.04 0.89 0.75 2cziA1 GLU 129 H -0.38 0.54 0.56 -0.55 8.60 8.77 2cziA1 GLU 129 HA -0.19 0.16 0.95 -0.75 4.29 4.45 2cziA1 GLU 129 HB2 -0.49 -0.05 0.14 -0.04 2.09 1.65 2cziA1 GLU 129 HB3 -0.47 0.01 0.11 -0.04 1.99 1.60 2cziA1 GLU 129 HG2 -0.34 0.11 0.06 -0.04 2.34 2.12 2cziA1 GLU 129 HG3 -0.24 -0.09 0.07 -0.04 2.34 2.04 2cziA1 PHE 130 H -0.28 0.41 0.40 -0.55 8.34 8.33 2cziA1 PHE 130 HA 0.07 0.26 0.50 -0.75 4.62 4.70 2cziA1 PHE 130 HB2 0.28 -0.01 0.15 -0.04 3.15 3.53 2cziA1 PHE 130 HB3 0.09 0.07 -0.00 -0.04 3.06 3.18 2cziA1 PHE 130 HD2 0.21 0.09 -0.55 -0.04 7.28 6.99 2cziA1 PHE 130 HE2 0.22 0.01 -0.22 -0.04 7.38 7.35 2cziA1 PHE 130 HZ 0.10 0.10 -0.43 -0.04 7.32 7.04 2cziA1 GLY 131 H 0.48 0.42 0.21 -0.55 8.43 8.99 2cziA1 GLY 131 HA2 0.49 0.13 0.67 -0.51 4.01 4.78 2cziA1 GLY 131 HA3 0.26 -0.05 0.37 -0.51 4.01 4.09 2cziA1 VAL 132 H 0.24 0.55 0.23 -0.55 8.24 8.70 2cziA1 VAL 132 HA 0.14 0.37 1.19 -0.75 4.13 5.07 2cziA1 VAL 132 HB -0.14 -0.06 -0.05 -0.04 2.12 1.82 2cziA1 VAL 132 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.86 2cziA1 VAL 132 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 2cziA1 ILE 133 H 0.18 0.76 0.24 -0.55 8.25 8.89 2cziA1 ILE 133 HA 0.12 0.15 0.91 -0.75 4.18 4.61 2cziA1 ILE 133 HB 0.06 0.03 0.00 -0.04 1.89 1.94 2cziA1 ILE 133 HG12 0.08 -0.04 -0.23 -0.04 1.49 1.26 2cziA1 ILE 133 HG13 0.10 0.05 -0.40 -0.04 1.21 0.92 2cziA1 ILE 133 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.58 2cziA1 ILE 133 HD13 -0.03 -0.06 -0.19 -0.04 0.88 0.56 2cziA1 TYR 134 H 0.19 0.35 0.22 -0.55 8.29 8.50 2cziA1 TYR 134 HA 0.15 0.25 1.15 -0.75 4.56 5.36 2cziA1 TYR 134 HB2 0.04 0.02 -0.09 -0.04 3.06 2.99 2cziA1 TYR 134 HB3 0.02 -0.03 0.10 -0.04 2.98 3.03 2cziA1 TYR 134 HD2 0.03 -0.01 -0.03 -0.04 7.15 7.11 2cziA1 TYR 134 HE2 0.01 0.02 -0.29 -0.04 6.85 6.55 2cziA1 HIS 135 H -0.48 0.63 0.17 -0.55 8.41 8.19 2cziA1 HIS 135 HA -0.17 0.16 0.93 -0.75 4.63 4.80 2cziA1 HIS 135 HB2 0.04 0.06 -0.04 -0.04 3.26 3.28 2cziA1 HIS 135 HB3 -0.15 -0.32 0.19 -0.04 3.20 2.88 2cziA1 HIS 135 HD2 -0.05 -0.04 -0.10 -0.04 6.97 6.73 2cziA1 HIS 135 HE1 -0.03 0.34 0.13 -0.04 7.75 8.16 2cziA1 CYS 136 H -0.33 0.32 0.10 -0.55 8.50 8.04 2cziA1 CYS 136 HA -0.26 0.08 0.35 -0.75 4.58 3.99 2cziA1 CYS 136 HB2 -0.21 -0.08 0.13 -0.04 2.97 2.78 2cziA1 CYS 136 HB3 -0.12 0.10 0.03 -0.04 2.97 2.93 2cziA1 THR 137 H -0.15 0.03 -0.11 -0.55 8.28 7.50 2cziA1 THR 137 HA -0.03 0.16 0.56 -0.75 4.39 4.33 2cziA1 THR 137 HB 0.02 0.07 0.00 -0.04 4.32 4.37 2cziA1 THR 137 HG23 -0.05 -0.00 -0.01 -0.04 1.22 1.12 2cziA1 GLU 138 H 0.46 0.03 -0.02 -0.55 8.60 8.51 2cziA1 GLU 138 HA -0.01 0.14 0.43 -0.75 4.29 4.09 2cziA1 GLU 138 HB2 -0.50 -0.10 0.05 -0.04 2.09 1.49 2cziA1 GLU 138 HB3 -0.16 0.03 0.11 -0.04 1.99 1.92 2cziA1 GLU 138 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 2cziA1 GLU 138 HG3 0.03 0.01 0.07 -0.04 2.34 2.40 2cziA1 GLU 139 H -0.07 0.27 -0.77 -0.55 8.60 7.49 2cziA1 GLU 139 HA -0.20 0.04 0.20 -0.75 4.29 3.57 2cziA1 GLU 139 HB2 0.02 0.09 -0.31 -0.04 2.09 1.85 2cziA1 GLU 139 HB3 0.08 -0.10 0.20 -0.04 1.99 2.14 2cziA1 GLU 139 HG2 0.13 -0.04 0.02 -0.04 2.34 2.41 2cziA1 GLU 139 HG3 0.02 0.20 -0.03 -0.04 2.34 2.49 2cziA1 ARG 140 H -0.06 0.05 -0.23 -0.55 8.46 7.67 2cziA1 ARG 140 HA -0.02 0.21 0.76 -0.75 4.34 4.54 2cziA1 ARG 140 HB2 0.16 -0.12 -0.07 -0.04 1.90 1.83 2cziA1 ARG 140 HB3 -0.18 0.03 -0.06 -0.04 1.80 1.56 2cziA1 ARG 140 HG2 -0.11 0.13 -0.30 -0.04 1.67 1.35 2cziA1 ARG 140 HG3 -0.20 -0.09 -0.07 -0.04 1.67 1.27 2cziA1 ARG 140 HD2 -0.07 -0.04 -0.05 -0.04 3.22 3.02 2cziA1 ARG 140 HD3 -0.08 -0.02 -0.06 -0.04 3.22 3.02 2cziA1 LEU 141 H -0.00 0.19 0.04 -0.55 8.37 8.06 2cziA1 LEU 141 HA 0.42 0.19 1.02 -0.75 4.35 5.23 2cziA1 LEU 141 HB2 0.22 0.07 -0.12 -0.04 1.64 1.77 2cziA1 LEU 141 HB3 0.08 -0.16 0.12 -0.04 1.64 1.64 2cziA1 LEU 141 HG -0.17 0.04 -0.15 -0.04 1.64 1.32 2cziA1 LEU 141 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.68 2cziA1 LEU 141 HD23 0.19 0.02 -0.19 -0.04 0.89 0.86 2cziA1 TYR 142 H 0.47 0.70 0.28 -0.55 8.29 9.19 2cziA1 TYR 142 HA 0.11 0.30 1.04 -0.75 4.56 5.25 2cziA1 TYR 142 HB2 0.07 -0.10 0.15 -0.04 3.06 3.14 2cziA1 TYR 142 HB3 0.07 0.07 0.01 -0.04 2.98 3.09 2cziA1 TYR 142 HD2 0.05 0.10 -0.13 -0.04 7.15 7.13 2cziA1 TYR 142 HE2 -0.01 0.04 -0.21 -0.04 6.85 6.63 2cziA1 THR 143 H 0.22 0.76 0.44 -0.55 8.28 9.15 2cziA1 THR 143 HA 0.20 0.29 0.99 -0.75 4.39 5.12 2cziA1 THR 143 HB 0.36 -0.09 0.06 -0.04 4.32 4.62 2cziA1 THR 143 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.89 2cziA1 GLY 144 H 0.34 0.10 0.08 -0.55 8.43 8.40 2cziA1 GLY 144 HA2 0.25 0.23 0.54 -0.51 4.01 4.52 2cziA1 GLY 144 HA3 0.20 0.07 0.43 -0.51 4.01 4.20 2cziA1 ARG 145 H 0.12 0.37 0.13 -0.55 8.46 8.53 2cziA1 ARG 145 HA 0.22 0.17 0.96 -0.75 4.34 4.93 2cziA1 ARG 145 HB2 0.03 -0.01 -0.06 -0.04 1.90 1.82 2cziA1 ARG 145 HB3 0.05 0.06 0.10 -0.04 1.80 1.97 2cziA1 ARG 145 HG2 -0.28 -0.01 -0.03 -0.04 1.67 1.31 2cziA1 ARG 145 HG3 -0.31 -0.10 -0.09 -0.04 1.67 1.13 2cziA1 ARG 145 HD2 -0.24 0.05 -0.05 -0.04 3.22 2.94 2cziA1 ARG 145 HD3 0.08 0.05 -0.05 -0.04 3.22 3.25 2cziA1 ARG 146 H 0.01 0.42 0.28 -0.55 8.46 8.61 2cziA1 ARG 146 HA 0.03 0.09 0.98 -0.75 4.34 4.69 2cziA1 ARG 146 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.89 2cziA1 ARG 146 HB3 -0.03 0.08 0.08 -0.04 1.80 1.89 2cziA1 ARG 146 HG2 -0.13 0.02 0.30 -0.04 1.67 1.82 2cziA1 ARG 146 HG3 -0.11 -0.06 0.29 -0.04 1.67 1.75 2cziA1 ARG 146 HD2 -0.09 -0.05 0.02 -0.04 3.22 3.05 2cziA1 ARG 146 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.11 2cziA1 GLY 147 H 0.04 0.12 0.26 -0.55 8.43 8.31 2cziA1 GLY 147 HA2 0.03 0.03 0.34 -0.51 4.01 3.91 2cziA1 GLY 147 HA3 0.03 0.21 0.86 -0.51 4.01 4.60 2cziA1 ARG 148 H 0.08 0.09 -0.02 -0.55 8.46 8.05 2cziA1 ARG 148 HA 0.10 0.18 0.72 -0.75 4.34 4.59 2cziA1 ARG 148 HB2 0.08 -0.06 -0.10 -0.04 1.90 1.78 2cziA1 ARG 148 HB3 0.08 -0.00 0.12 -0.04 1.80 1.96 2cziA1 ARG 148 HG2 0.11 0.22 -0.22 -0.04 1.67 1.75 2cziA1 ARG 148 HG3 0.15 -0.03 -0.52 -0.04 1.67 1.23 2cziA1 ARG 148 HD2 0.11 -0.06 -0.09 -0.04 3.22 3.14 2cziA1 ARG 148 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 2cziA1 GLY 149 H 0.09 -0.11 0.18 -0.55 8.43 8.04 2cziA1 GLY 149 HA2 0.07 0.16 0.51 -0.51 4.01 4.23 2cziA1 GLY 149 HA3 0.10 0.13 0.39 -0.51 4.01 4.12 2cziA1 ALA 150 H 0.01 0.35 0.08 -0.55 8.40 8.29 2cziA1 ALA 150 HA 0.30 0.06 1.05 -0.75 4.34 4.99 2cziA1 ALA 150 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 2cziA1 PHE 151 H 0.36 0.48 0.25 -0.55 8.34 8.88 2cziA1 PHE 151 HA 0.03 0.29 0.82 -0.75 4.62 5.00 2cziA1 PHE 151 HB2 0.07 -0.07 -0.11 -0.04 3.15 2.99 2cziA1 PHE 151 HB3 0.02 -0.18 -0.13 -0.04 3.06 2.73 2cziA1 PHE 151 HD2 0.04 -0.12 -0.54 -0.04 7.28 6.62 2cziA1 PHE 151 HE2 0.02 0.19 -0.12 -0.04 7.38 7.43 2cziA1 PHE 151 HZ 0.02 0.01 -0.06 -0.04 7.32 7.24 2cziA1 CYS 152 H 0.10 0.33 0.05 -0.55 8.50 8.42 2cziA1 CYS 152 HA -0.09 0.45 0.84 -0.75 4.58 5.02 2cziA1 CYS 152 HB2 -0.47 0.01 -0.11 -0.04 2.97 2.36 2cziA1 CYS 152 HB3 -0.18 0.10 0.06 -0.04 2.97 2.91 2cziA1 ASN 153 H 0.01 0.39 0.20 -0.55 8.53 8.59 2cziA1 ASN 153 HA 0.02 0.01 0.37 -0.75 4.76 4.41 2cziA1 ASN 153 HB2 -0.03 0.20 0.00 -0.04 2.88 3.02 2cziA1 ASN 153 HB3 0.01 0.04 0.23 -0.04 2.79 3.02 2cziA1 ASN 153 HD21 0.01 0.43 0.33 -0.04 7.03 7.76 2cziA1 ASN 153 HD22 -0.02 0.02 0.05 -0.04 7.74 7.76 2cziA1 GLY 154 H 0.08 0.03 -0.13 -0.55 8.43 7.85 2cziA1 GLY 154 HA2 0.14 -0.02 0.17 -0.51 4.01 3.79 2cziA1 GLY 154 HA3 0.07 0.05 0.25 -0.51 4.01 3.87 2cziA1 GLN 155 H 0.14 -0.01 -0.48 -0.55 8.47 7.57 2cziA1 GLN 155 HA 0.08 0.13 0.94 -0.75 4.36 4.76 2cziA1 GLN 155 HB2 0.02 0.20 -0.01 -0.04 2.15 2.31 2cziA1 GLN 155 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2cziA1 GLN 155 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 2cziA1 GLN 155 HG3 -0.00 0.04 -0.00 -0.04 2.39 2.39 2cziA1 GLN 155 HE21 0.02 -0.05 0.02 -0.04 6.97 6.93 2cziA1 GLN 155 HE22 0.01 -0.02 0.01 -0.04 7.69 7.66 2cziA1 ARG 156 H -0.05 0.12 0.08 -0.55 8.46 8.07 2cziA1 ARG 156 HA -0.88 0.06 0.47 -0.75 4.34 3.23 2cziA1 ARG 156 HB2 -0.14 -0.06 0.15 -0.04 1.90 1.81 2cziA1 ARG 156 HB3 -0.27 0.12 -0.02 -0.04 1.80 1.60 2cziA1 ARG 156 HG2 -0.96 0.07 0.03 -0.04 1.67 0.77 2cziA1 ARG 156 HG3 -0.12 -0.08 0.04 -0.04 1.67 1.47 2cziA1 ARG 156 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.14 2cziA1 ARG 156 HD3 -0.11 0.05 0.01 -0.04 3.22 3.13 2cziA1 LEU 157 H -0.34 0.47 0.39 -0.55 8.37 8.34 2cziA1 LEU 157 HA -0.06 0.13 0.80 -0.75 4.35 4.46 2cziA1 LEU 157 HB2 -0.05 -0.02 -0.12 -0.04 1.64 1.40 2cziA1 LEU 157 HB3 0.00 0.09 -0.19 -0.04 1.64 1.50 2cziA1 LEU 157 HG 0.06 -0.01 -0.06 -0.04 1.64 1.58 2cziA1 LEU 157 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 2cziA1 LEU 157 HD23 0.12 -0.05 -0.31 -0.04 0.89 0.61 2cziA1 ARG 158 H -0.02 0.34 0.25 -0.55 8.46 8.49 2cziA1 ARG 158 HA -0.02 0.30 0.89 -0.75 4.34 4.75 2cziA1 ARG 158 HB2 -0.02 -0.08 0.06 -0.04 1.90 1.81 2cziA1 ARG 158 HB3 -0.01 0.05 0.03 -0.04 1.80 1.83 2cziA1 ARG 158 HG2 -0.07 -0.01 -0.28 -0.04 1.67 1.28 2cziA1 ARG 158 HG3 -0.03 -0.12 -0.01 -0.04 1.67 1.47 2cziA1 ARG 158 HD2 -0.03 0.34 0.40 -0.04 3.22 3.88 2cziA1 ARG 158 HD3 -0.04 -0.13 0.11 -0.04 3.22 3.12 2cziA1 VAL 159 H 0.01 0.43 0.09 -0.55 8.24 8.22 2cziA1 VAL 159 HA 0.03 0.16 0.28 -0.75 4.13 3.85 2cziA1 VAL 159 HB 0.02 -0.18 0.03 -0.04 2.12 1.95 2cziA1 VAL 159 HG13 0.01 0.06 -0.10 -0.04 0.97 0.90 2cziA1 VAL 159 HG23 0.02 -0.04 0.02 -0.04 0.95 0.91 2cziA1 SER 160 H 0.03 0.19 0.21 -0.55 8.46 8.34 2cziA1 SER 160 HA 0.02 0.11 0.47 -0.75 4.49 4.34 2cziA1 SER 160 HB2 0.02 0.21 0.20 -0.04 3.95 4.34 2cziA1 SER 160 HB3 0.02 -0.18 0.29 -0.04 3.93 4.02 2cziA1 GLY 161 H 0.01 -0.04 0.04 -0.55 8.43 7.89 2cziA1 GLY 161 HA2 0.00 0.06 0.27 -0.51 4.01 3.84 2cziA1 GLY 161 HA3 0.00 0.24 0.90 -0.51 4.01 4.64 2cziA1 GLU 162 H 0.00 -0.08 0.05 -0.55 8.60 8.03 2cziA1 GLU 162 HA -0.01 0.17 0.52 -0.75 4.29 4.22 2cziA1 GLU 162 HB2 -0.01 0.11 0.03 -0.04 2.09 2.18 2cziA1 GLU 162 HB3 -0.02 -0.09 -0.04 -0.04 1.99 1.81 2cziA1 GLU 162 HG2 -0.06 0.22 -0.09 -0.04 2.34 2.37 2cziA1 GLU 162 HG3 -0.04 -0.36 -0.00 -0.04 2.34 1.90 2cziA1 THR 163 H -0.02 -0.03 0.16 -0.55 8.28 7.84 2cziA1 THR 163 HA -0.01 0.03 0.64 -0.75 4.39 4.29 2cziA1 THR 163 HB -0.01 -0.04 0.02 -0.04 4.32 4.26 2cziA1 THR 163 HG23 -0.00 -0.00 -0.30 -0.04 1.22 0.87 2cziA1 ASP 164 H -0.02 0.03 0.11 -0.55 8.40 7.98 2cziA1 ASP 164 HA -0.02 0.26 1.06 -0.75 4.63 5.19 2cziA1 ASP 164 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 2cziA1 ASP 164 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 2cziA1 LEU 165 H -0.02 0.30 0.08 -0.55 8.37 8.18 2cziA1 LEU 165 HA -0.05 0.02 0.23 -0.75 4.35 3.79 2cziA1 LEU 165 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 2cziA1 LEU 165 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.54 2cziA1 LEU 165 HG -0.02 0.05 -0.05 -0.04 1.64 1.57 2cziA1 LEU 165 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2cziA1 LEU 165 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 2cziA1 SER 166 H -0.02 -0.01 -0.54 -0.55 8.46 7.34 2cziA1 SER 166 HA 0.01 0.16 0.09 -0.75 4.49 3.99 2cziA1 SER 166 HB2 0.01 -0.03 -0.05 -0.04 3.95 3.84 2cziA1 SER 166 HB3 0.03 0.09 0.11 -0.04 3.93 4.12 2cziA1 LYS 167 H -0.12 0.70 -0.35 -0.55 8.42 8.10 2cziA1 LYS 167 HA -0.90 0.21 0.85 -0.75 4.32 3.73 2cziA1 LYS 167 HB2 -0.07 -0.06 0.11 -0.04 1.87 1.81 2cziA1 LYS 167 HB3 -0.11 -0.04 0.23 -0.04 1.79 1.83 2cziA1 LYS 167 HG2 0.30 0.09 0.06 -0.04 1.46 1.86 2cziA1 LYS 167 HG3 0.08 -0.03 -0.13 -0.04 1.46 1.33 2cziA1 LYS 167 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 2cziA1 LYS 167 HD3 0.07 0.01 0.04 -0.04 1.68 1.76 2cziA1 LYS 167 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2cziA1 LYS 167 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2cziA1 ALA 168 H -0.29 0.55 -0.09 -0.55 8.40 8.02 2cziA1 ALA 168 HA -0.16 0.15 1.00 -0.75 4.34 4.58 2cziA1 ALA 168 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.23 2cziA1 LEU 169 H -0.03 0.13 0.13 -0.55 8.37 8.05 2cziA1 LEU 169 HA 0.04 0.17 0.86 -0.75 4.35 4.67 2cziA1 LEU 169 HB2 0.05 0.04 0.02 -0.04 1.64 1.72 2cziA1 LEU 169 HB3 0.03 -0.10 0.23 -0.04 1.64 1.76 2cziA1 LEU 169 HG 0.05 -0.03 -0.17 -0.04 1.64 1.45 2cziA1 LEU 169 HD13 0.06 0.03 -0.13 -0.04 0.93 0.85 2cziA1 LEU 169 HD23 0.03 0.07 0.03 -0.04 0.89 0.98 2cziA1 VAL 170 H 0.05 0.67 0.21 -0.55 8.24 8.62 2cziA1 VAL 170 HA 0.08 0.01 0.73 -0.75 4.13 4.20 2cziA1 VAL 170 HB 0.06 0.00 -0.02 -0.04 2.12 2.11 2cziA1 VAL 170 HG13 0.11 0.05 -0.10 -0.04 0.97 0.99 2cziA1 VAL 170 HG23 0.17 0.01 -0.14 -0.04 0.95 0.94 2cziA1 LEU 171 H 0.12 0.48 0.31 -0.55 8.37 8.74 2cziA1 LEU 171 HA 0.08 0.15 1.04 -0.75 4.35 4.86 2cziA1 LEU 171 HB2 0.22 0.20 0.19 -0.04 1.64 2.21 2cziA1 LEU 171 HB3 0.42 -0.12 -0.00 -0.04 1.64 1.90 2cziA1 LEU 171 HG 0.19 -0.01 -0.02 -0.04 1.64 1.76 2cziA1 LEU 171 HD13 0.16 0.03 0.04 -0.04 0.93 1.12 2cziA1 LEU 171 HD23 0.08 0.05 -0.15 -0.04 0.89 0.83 2cziA1 THR 172 H -0.00 0.54 0.37 -0.55 8.28 8.64 2cziA1 THR 172 HA -0.67 -0.02 0.50 -0.75 4.39 3.45 2cziA1 THR 172 HB -1.00 0.14 0.11 -0.04 4.32 3.53 2cziA1 THR 172 HG23 -0.15 -0.02 -0.27 -0.04 1.22 0.74 2cziA1 GLU 173 H -0.20 0.24 0.21 -0.55 8.60 8.31 2cziA1 GLU 173 HA -0.01 0.20 1.02 -0.75 4.29 4.75 2cziA1 GLU 173 HB2 0.05 -0.08 -0.04 -0.04 2.09 1.98 2cziA1 GLU 173 HB3 -0.00 0.24 -0.04 -0.04 1.99 2.14 2cziA1 GLU 173 HG2 0.04 -0.08 -0.11 -0.04 2.34 2.15 2cziA1 GLU 173 HG3 0.02 0.11 0.06 -0.04 2.34 2.48 2cziA1 ILE 174 H -0.08 0.10 0.15 -0.55 8.25 7.87 2cziA1 ILE 174 HA -0.42 0.08 0.55 -0.75 4.18 3.64 2cziA1 ILE 174 HB -0.19 0.01 0.03 -0.04 1.89 1.70 2cziA1 ILE 174 HG12 -0.52 0.03 -0.02 -0.04 1.49 0.94 2cziA1 ILE 174 HG13 -0.10 -0.10 0.08 -0.04 1.21 1.04 2cziA1 ILE 174 HG23 -0.53 0.05 0.01 -0.04 0.93 0.42 2cziA1 ILE 174 HD13 -0.11 0.02 0.00 -0.04 0.88 0.75 2cziA1 GLY 175 H -0.21 0.07 0.13 -0.55 8.43 7.88 2cziA1 GLY 175 HA2 -0.04 0.16 0.67 -0.51 4.01 4.29 2cziA1 GLY 175 HA3 -0.05 0.03 0.37 -0.51 4.01 3.86 2cziA1 PRO 176 HA -0.03 0.16 0.61 -0.51 4.44 4.68 2cziA1 PRO 176 HB2 0.02 0.04 0.04 -0.04 2.28 2.33 2cziA1 PRO 176 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 2cziA1 PRO 176 HG2 0.03 -0.01 0.13 -0.04 2.03 2.14 2cziA1 PRO 176 HG3 0.07 0.07 0.11 -0.04 2.03 2.24 2cziA1 PRO 176 HD2 0.01 0.12 0.29 -0.04 3.68 4.06 2cziA1 PRO 176 HD3 0.03 0.14 0.18 -0.04 3.65 3.97 2cziA1 LYS 177 H -0.01 0.11 -0.02 -0.55 8.42 7.95 2cziA1 LYS 177 HA 0.00 0.06 0.36 -0.75 4.32 3.98 2cziA1 LYS 177 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 2cziA1 LYS 177 HB3 -0.02 -0.04 0.19 -0.04 1.79 1.88 2cziA1 LYS 177 HG2 0.00 -0.11 -0.03 -0.04 1.46 1.27 2cziA1 LYS 177 HG3 0.01 0.07 0.03 -0.04 1.46 1.52 2cziA1 LYS 177 HD2 0.01 0.07 -0.01 -0.04 1.69 1.72 2cziA1 LYS 177 HD3 0.00 -0.08 0.02 -0.04 1.68 1.59 2cziA1 LYS 177 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 2cziA1 LYS 177 HE3 0.02 0.09 0.01 -0.04 2.99 3.08 2cziA1 ARG 178 H -0.01 0.27 0.30 -0.55 8.46 8.47 2cziA1 ARG 178 HA -0.03 0.09 0.53 -0.75 4.34 4.17 2cziA1 ARG 178 HB2 -0.01 -0.02 0.24 -0.04 1.90 2.07 2cziA1 ARG 178 HB3 -0.02 -0.02 0.20 -0.04 1.80 1.92 2cziA1 ARG 178 HG2 -0.03 0.34 0.13 -0.04 1.67 2.08 2cziA1 ARG 178 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.65 2cziA1 ARG 178 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.09 2cziA1 ARG 178 HD3 -0.06 -0.03 -0.13 -0.04 3.22 2.96 2cziA1 ASP 179 H -0.01 0.39 -0.33 -0.55 8.40 7.90 2cziA1 ASP 179 HA -0.00 0.33 0.99 -0.75 4.63 5.20 2cziA1 ASP 179 HB2 0.00 -0.13 0.11 -0.04 2.71 2.65 2cziA1 ASP 179 HB3 0.00 0.03 0.04 -0.04 2.70 2.74 2cziA1 PRO 180 HA 0.01 0.05 0.28 -0.51 4.44 4.27 2cziA1 PRO 180 HB2 0.00 0.01 0.00 -0.04 2.28 2.26 2cziA1 PRO 180 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2cziA1 PRO 180 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 2cziA1 PRO 180 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2cziA1 PRO 180 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 2cziA1 PRO 180 HD3 0.00 0.32 0.25 -0.04 3.65 4.18 2cziA1 ALA 181 H 0.00 -0.01 -0.65 -0.55 8.40 7.20 2cziA1 ALA 181 HA -0.00 0.10 0.47 -0.75 4.34 4.16 2cziA1 ALA 181 HB3 -0.00 -0.03 0.09 -0.04 1.41 1.43 2cziA1 THR 182 H -0.00 0.04 0.07 -0.55 8.28 7.85 2cziA1 THR 182 HA -0.01 0.00 0.35 -0.75 4.39 3.99 2cziA1 THR 182 HB -0.01 0.06 0.27 -0.04 4.32 4.61 2cziA1 THR 182 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 2cziA1 LEU 183 H 0.01 0.28 -0.11 -0.55 8.37 8.01 2cziA1 LEU 183 HA 0.14 -0.06 0.29 -0.75 4.35 3.96 2cziA1 LEU 183 HB2 0.03 0.05 -0.10 -0.04 1.64 1.59 2cziA1 LEU 183 HB3 0.08 0.01 -0.07 -0.04 1.64 1.63 2cziA1 LEU 183 HG 0.00 0.04 -0.10 -0.04 1.64 1.54 2cziA1 LEU 183 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.80 2cziA1 LEU 183 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.64 2cziA1 LYS 184 H 0.03 0.48 -0.31 -0.55 8.42 8.06 2cziA1 LYS 184 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 2cziA1 LYS 184 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 2cziA1 LYS 184 HB3 0.01 0.07 0.19 -0.04 1.79 2.01 2cziA1 LYS 184 HG2 0.00 0.31 0.26 -0.04 1.46 1.99 2cziA1 LYS 184 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 2cziA1 LYS 184 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 2cziA1 LYS 184 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2cziA1 LYS 184 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 2cziA1 LYS 184 HE3 -0.00 0.01 0.05 -0.04 2.99 3.00 2cziA1 LEU 185 H 0.02 0.61 0.01 -0.55 8.37 8.46 2cziA1 LEU 185 HA -0.02 0.04 0.45 -0.75 4.35 4.06 2cziA1 LEU 185 HB2 -0.03 0.08 0.14 -0.04 1.64 1.79 2cziA1 LEU 185 HB3 -0.09 -0.01 -0.06 -0.04 1.64 1.44 2cziA1 LEU 185 HG -0.08 0.00 -0.04 -0.04 1.64 1.48 2cziA1 LEU 185 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 2cziA1 LEU 185 HD23 -0.02 -0.04 -0.02 -0.04 0.89 0.76 2cziA1 PHE 186 H 0.17 0.34 -0.09 -0.55 8.34 8.21 2cziA1 PHE 186 HA 0.04 0.04 0.36 -0.75 4.62 4.30 2cziA1 PHE 186 HB2 0.01 -0.04 0.04 -0.04 3.15 3.13 2cziA1 PHE 186 HB3 -0.00 0.03 0.07 -0.04 3.06 3.12 2cziA1 PHE 186 HD2 0.01 0.03 -0.03 -0.04 7.28 7.25 2cziA1 PHE 186 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.19 2cziA1 PHE 186 HZ -0.00 0.02 -0.10 -0.04 7.32 7.19 2cziA1 LEU 187 H 0.10 0.56 -0.15 -0.55 8.37 8.33 2cziA1 LEU 187 HA -0.50 0.01 0.48 -0.75 4.35 3.58 2cziA1 LEU 187 HB2 0.02 0.17 0.14 -0.04 1.64 1.93 2cziA1 LEU 187 HB3 -0.04 -0.02 -0.02 -0.04 1.64 1.52 2cziA1 LEU 187 HG 0.35 -0.03 0.03 -0.04 1.64 1.95 2cziA1 LEU 187 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.94 2cziA1 LEU 187 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2cziA1 SER 188 H -0.05 0.54 -0.06 -0.55 8.46 8.35 2cziA1 SER 188 HA -0.06 -0.02 0.40 -0.75 4.49 4.07 2cziA1 SER 188 HB2 -0.05 -0.07 0.08 -0.04 3.95 3.87 2cziA1 SER 188 HB3 -0.03 0.08 0.18 -0.04 3.93 4.13 2cziA1 ASN 189 H -0.09 0.56 -0.39 -0.55 8.53 8.08 2cziA1 ASN 189 HA -0.07 0.01 0.49 -0.75 4.76 4.44 2cziA1 ASN 189 HB2 -0.01 0.17 0.18 -0.04 2.88 3.18 2cziA1 ASN 189 HB3 0.06 -0.04 -0.02 -0.04 2.79 2.76 2cziA1 ASN 189 HD21 -0.06 -0.24 0.12 -0.04 7.03 6.81 2cziA1 ASN 189 HD22 -0.05 0.03 -0.05 -0.04 7.74 7.62 2cziA1 MET 190 H -0.25 0.47 -0.02 -0.55 8.47 8.13 2cziA1 MET 190 HA -0.01 -0.01 0.38 -0.75 4.52 4.12 2cziA1 MET 190 HB2 -0.32 0.10 0.26 -0.04 2.15 2.15 2cziA1 MET 190 HB3 -0.12 -0.02 -0.01 -0.04 2.03 1.84 2cziA1 MET 190 HG2 -0.05 -0.03 -0.02 -0.04 2.63 2.50 2cziA1 MET 190 HG3 -0.58 0.04 0.00 -0.04 2.56 1.97 2cziA1 MET 190 HE3 0.01 0.00 -0.09 -0.04 2.10 1.98 2cziA1 GLU 191 H -0.10 0.53 -0.06 -0.55 8.60 8.42 2cziA1 GLU 191 HA -0.02 -0.04 0.32 -0.75 4.29 3.80 2cziA1 GLU 191 HB2 -0.04 0.00 0.11 -0.04 2.09 2.11 2cziA1 GLU 191 HB3 -0.05 0.24 0.14 -0.04 1.99 2.28 2cziA1 GLU 191 HG2 0.02 -0.02 -0.21 -0.04 2.34 2.10 2cziA1 GLU 191 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 2cziA1 ARG 192 H -0.06 0.44 -0.21 -0.55 8.46 8.09 2cziA1 ARG 192 HA -0.02 -0.05 0.40 -0.75 4.34 3.91 2cziA1 ARG 192 HB2 -0.08 0.15 0.17 -0.04 1.90 2.10 2cziA1 ARG 192 HB3 -0.07 0.07 -0.01 -0.04 1.80 1.75 2cziA1 ARG 192 HG2 -0.08 -0.04 -0.04 -0.04 1.67 1.47 2cziA1 ARG 192 HG3 -0.10 -0.07 0.04 -0.04 1.67 1.50 2cziA1 ARG 192 HD2 -0.08 -0.10 -0.03 -0.04 3.22 2.98 2cziA1 ARG 192 HD3 -0.07 0.37 0.09 -0.04 3.22 3.57 2cziA1 LEU 193 H -0.06 0.57 -0.06 -0.55 8.37 8.28 2cziA1 LEU 193 HA -0.04 -0.01 0.49 -0.75 4.35 4.05 2cziA1 LEU 193 HB2 -0.04 0.13 0.12 -0.04 1.64 1.81 2cziA1 LEU 193 HB3 -0.03 -0.11 -0.03 -0.04 1.64 1.43 2cziA1 LEU 193 HG -0.23 -0.12 -0.02 -0.04 1.64 1.23 2cziA1 LEU 193 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.71 2cziA1 LEU 193 HD23 -0.26 -0.01 0.10 -0.04 0.89 0.69 2cziA1 LEU 194 H -0.00 0.37 -0.13 -0.55 8.37 8.07 2cziA1 LEU 194 HA 0.01 0.08 0.47 -0.75 4.35 4.16 2cziA1 LEU 194 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 2cziA1 LEU 194 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 2cziA1 LEU 194 HG 0.01 -0.03 -0.14 -0.04 1.64 1.43 2cziA1 LEU 194 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 2cziA1 LEU 194 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 2cziA1 HIS 195 H 0.10 0.77 0.01 -0.55 8.41 8.75 2cziA1 HIS 195 HA -0.01 -0.07 0.38 -0.75 4.63 4.18 2cziA1 HIS 195 HB2 -0.02 -0.05 0.03 -0.04 3.26 3.17 2cziA1 HIS 195 HB3 -0.03 0.11 0.11 -0.04 3.20 3.35 2cziA1 HIS 195 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.87 2cziA1 HIS 195 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.60 2cziA1 ALA 196 H 0.07 0.25 -0.40 -0.55 8.40 7.78 2cziA1 ALA 196 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 2cziA1 ALA 196 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 2cziA1 LYS 197 H -0.00 -0.05 -0.03 -0.55 8.42 7.78 2cziA1 LYS 197 HA -0.00 0.47 0.95 -0.75 4.32 4.98 2cziA1 LYS 197 HB2 0.01 -0.17 0.19 -0.04 1.87 1.86 2cziA1 LYS 197 HB3 0.03 0.05 0.19 -0.04 1.79 2.02 2cziA1 LYS 197 HG2 -0.03 -0.08 -0.07 -0.04 1.46 1.24 2cziA1 LYS 197 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.35 2cziA1 LYS 197 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.54 2cziA1 LYS 197 HD3 -0.05 0.40 -0.46 -0.04 1.68 1.52 2cziA1 LYS 197 HE2 -0.11 -0.02 -0.05 -0.04 2.99 2.77 2cziA1 LYS 197 HE3 -0.06 -0.11 -0.03 -0.04 2.99 2.75 2cziA1 ALA 198 H 0.01 0.37 -0.49 -0.55 8.40 7.74 2cziA1 ALA 198 HA -0.03 0.27 0.61 -0.75 4.34 4.44 2cziA1 ALA 198 HB3 0.00 -0.03 -0.01 -0.04 1.41 1.34 2cziA1 HIS 199 H -0.03 -0.01 0.15 -0.55 8.41 7.97 2cziA1 HIS 199 HA 0.00 0.03 0.32 -0.75 4.63 4.23 2cziA1 HIS 199 HB2 0.01 -0.06 -0.08 -0.04 3.26 3.09 2cziA1 HIS 199 HB3 0.01 -0.05 -0.04 -0.04 3.20 3.07 2cziA1 HIS 199 HD2 -0.00 0.29 0.18 -0.04 6.97 7.40 2cziA1 HIS 199 HE1 0.00 -0.03 0.02 -0.04 7.75 7.71 2cziA1 GLY 200 H 0.10 0.22 0.08 -0.55 8.43 8.28 2cziA1 GLY 200 HA2 0.05 0.21 0.63 -0.51 4.01 4.39 2cziA1 GLY 200 HA3 0.06 -0.02 0.26 -0.51 4.01 3.80 2cziA1 VAL 201 H 0.05 0.23 0.17 -0.55 8.24 8.13 2cziA1 VAL 201 HA 0.06 0.33 0.96 -0.75 4.13 4.72 2cziA1 VAL 201 HB 0.04 -0.03 0.03 -0.04 2.12 2.13 2cziA1 VAL 201 HG13 0.06 -0.02 -0.25 -0.04 0.97 0.72 2cziA1 VAL 201 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 2cziA1 ARG 202 H 0.06 0.48 0.33 -0.55 8.46 8.77 2cziA1 ARG 202 HA 0.05 0.20 1.01 -0.75 4.34 4.85 2cziA1 ARG 202 HB2 0.07 -0.02 0.11 -0.04 1.90 2.02 2cziA1 ARG 202 HB3 0.06 -0.08 -0.02 -0.04 1.80 1.72 2cziA1 ARG 202 HG2 0.05 0.01 -0.40 -0.04 1.67 1.28 2cziA1 ARG 202 HG3 0.03 0.02 -0.12 -0.04 1.67 1.56 2cziA1 ARG 202 HD2 0.03 0.00 -0.07 -0.04 3.22 3.14 2cziA1 ARG 202 HD3 0.05 -0.06 0.02 -0.04 3.22 3.18 2cziA1 VAL 203 H 0.06 0.24 0.03 -0.55 8.24 8.02 2cziA1 VAL 203 HA 0.05 0.35 1.10 -0.75 4.13 4.87 2cziA1 VAL 203 HB 0.04 0.03 0.19 -0.04 2.12 2.34 2cziA1 VAL 203 HG13 0.01 -0.02 0.14 -0.04 0.97 1.06 2cziA1 VAL 203 HG23 0.08 0.08 -0.17 -0.04 0.95 0.90 2cziA1 ILE 204 H 0.10 0.17 -0.10 -0.55 8.25 7.88 2cziA1 ILE 204 HA 0.15 0.16 0.37 -0.75 4.18 4.11 2cziA1 ILE 204 HB 0.20 0.08 0.02 -0.04 1.89 2.15 2cziA1 ILE 204 HG12 0.13 -0.13 -0.09 -0.04 1.49 1.37 2cziA1 ILE 204 HG13 0.14 0.04 -0.63 -0.04 1.21 0.72 2cziA1 ILE 204 HG23 0.14 0.02 -0.05 -0.04 0.93 0.99 2cziA1 ILE 204 HD13 0.20 -0.00 -0.18 -0.04 0.88 0.86 2cziA1 GLY 205 H 0.06 -0.01 -0.36 -0.55 8.43 7.57 2cziA1 GLY 205 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.72 2cziA1 GLY 205 HA3 -0.04 0.21 0.63 -0.51 4.01 4.30 2cziA1 SER 206 H 0.08 0.11 -0.15 -0.55 8.46 7.96 2cziA1 SER 206 HA 0.05 0.03 0.41 -0.75 4.49 4.23 2cziA1 SER 206 HB2 0.05 0.41 -0.11 -0.04 3.95 4.26 2cziA1 SER 206 HB3 0.07 -0.01 -0.19 -0.04 3.93 3.76 2cziA1 SER 207 H 0.06 0.17 0.03 -0.55 8.46 8.17 2cziA1 SER 207 HA 0.06 0.13 0.37 -0.75 4.49 4.30 2cziA1 SER 207 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 2cziA1 SER 207 HB3 0.02 0.07 -0.06 -0.04 3.93 3.92 2cziA1 THR 208 H -0.00 0.08 -0.06 -0.55 8.28 7.75 2cziA1 THR 208 HA -0.09 0.11 0.23 -0.75 4.39 3.88 2cziA1 THR 208 HB -0.05 0.09 -0.10 -0.04 4.32 4.21 2cziA1 THR 208 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 2cziA1 LEU 209 H -0.08 0.10 -0.26 -0.55 8.37 7.59 2cziA1 LEU 209 HA -0.37 0.08 0.20 -0.75 4.35 3.51 2cziA1 LEU 209 HB2 -0.02 -0.02 -0.10 -0.04 1.64 1.45 2cziA1 LEU 209 HB3 -0.09 0.09 -0.15 -0.04 1.64 1.45 2cziA1 LEU 209 HG 0.24 0.07 -0.12 -0.04 1.64 1.80 2cziA1 LEU 209 HD13 -0.12 -0.00 -0.21 -0.04 0.93 0.55 2cziA1 LEU 209 HD23 -0.16 0.02 -0.21 -0.04 0.89 0.50 2cziA1 ALA 210 H -0.05 0.26 -0.58 -0.55 8.40 7.48 2cziA1 ALA 210 HA 0.16 0.04 0.33 -0.75 4.34 4.12 2cziA1 ALA 210 HB3 0.08 0.04 0.06 -0.04 1.41 1.54 2cziA1 LEU 211 H -0.32 0.61 -0.05 -0.55 8.37 8.07 2cziA1 LEU 211 HA -0.22 0.03 0.24 -0.75 4.35 3.65 2cziA1 LEU 211 HB2 -0.22 0.12 0.04 -0.04 1.64 1.53 2cziA1 LEU 211 HB3 -0.16 -0.05 -0.17 -0.04 1.64 1.22 2cziA1 LEU 211 HG -0.24 -0.09 -0.18 -0.04 1.64 1.09 2cziA1 LEU 211 HD13 -0.33 0.00 -0.17 -0.04 0.93 0.40 2cziA1 LEU 211 HD23 -0.83 -0.04 -0.20 -0.04 0.89 -0.21 2cziA1 CYS 212 H -0.27 0.51 -0.38 -0.55 8.50 7.82 2cziA1 CYS 212 HA -0.18 0.03 0.28 -0.75 4.58 3.96 2cziA1 CYS 212 HB2 -0.75 0.06 0.03 -0.04 2.97 2.27 2cziA1 CYS 212 HB3 -1.78 0.01 -0.13 -0.04 2.97 1.03 2cziA1 HIS 213 H -0.21 0.66 -0.16 -0.55 8.41 8.15 2cziA1 HIS 213 HA 0.08 0.01 0.34 -0.75 4.63 4.30 2cziA1 HIS 213 HB2 0.02 0.15 0.13 -0.04 3.26 3.51 2cziA1 HIS 213 HB3 0.04 -0.05 -0.17 -0.04 3.20 2.98 2cziA1 HIS 213 HD2 0.04 -0.11 -0.22 -0.04 6.97 6.64 2cziA1 HIS 213 HE1 0.03 0.02 -0.07 -0.04 7.75 7.68 2cziA1 LEU 214 H 0.07 0.54 -0.25 -0.55 8.37 8.18 2cziA1 LEU 214 HA 0.08 0.05 0.21 -0.75 4.35 3.95 2cziA1 LEU 214 HB2 0.08 -0.04 -0.20 -0.04 1.64 1.45 2cziA1 LEU 214 HB3 0.02 0.14 -0.03 -0.04 1.64 1.72 2cziA1 LEU 214 HG 0.04 0.03 -0.51 -0.04 1.64 1.16 2cziA1 LEU 214 HD13 0.06 0.05 -0.59 -0.04 0.93 0.41 2cziA1 LEU 214 HD23 0.07 -0.05 -0.46 -0.04 0.89 0.41 2cziA1 ALA 215 H 0.03 0.48 -0.34 -0.55 8.40 8.02 2cziA1 ALA 215 HA 0.04 -0.01 0.22 -0.75 4.34 3.84 2cziA1 ALA 215 HB3 0.07 0.02 -0.11 -0.04 1.41 1.34 2cziA1 SER 216 H 0.14 0.38 -0.29 -0.55 8.46 8.14 2cziA1 SER 216 HA 0.08 0.00 0.43 -0.75 4.49 4.25 2cziA1 SER 216 HB2 0.10 -0.00 0.02 -0.04 3.95 4.03 2cziA1 SER 216 HB3 0.23 -0.03 0.04 -0.04 3.93 4.12 2cziA1 GLY 217 H 0.09 0.44 0.02 -0.55 8.43 8.44 2cziA1 GLY 217 HA2 0.04 -0.10 0.44 -0.51 4.01 3.88 2cziA1 GLY 217 HA3 0.04 0.28 0.91 -0.51 4.01 4.73 2cziA1 ALA 218 H 0.10 0.22 0.13 -0.55 8.40 8.31 2cziA1 ALA 218 HA 0.03 0.10 0.46 -0.75 4.34 4.17 2cziA1 ALA 218 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 2cziA1 ALA 219 H 0.07 0.25 -0.43 -0.55 8.40 7.75 2cziA1 ALA 219 HA 0.05 0.18 0.72 -0.75 4.34 4.53 2cziA1 ALA 219 HB3 0.10 -0.00 -0.17 -0.04 1.41 1.30 2cziA1 ASP 220 H 0.05 0.46 0.29 -0.55 8.40 8.64 2cziA1 ASP 220 HA 0.03 0.17 0.91 -0.75 4.63 4.99 2cziA1 ASP 220 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.70 2cziA1 ASP 220 HB3 -0.00 -0.10 0.04 -0.04 2.70 2.60 2cziA1 ALA 221 H 0.07 0.33 0.23 -0.55 8.40 8.49 2cziA1 ALA 221 HA 0.09 0.24 0.96 -0.75 4.34 4.87 2cziA1 ALA 221 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 2cziA1 TYR 222 H 0.18 0.48 0.29 -0.55 8.29 8.68 2cziA1 TYR 222 HA 0.09 0.35 0.83 -0.75 4.56 5.07 2cziA1 TYR 222 HB2 0.04 0.03 -0.23 -0.04 3.06 2.85 2cziA1 TYR 222 HB3 0.03 -0.00 -0.04 -0.04 2.98 2.92 2cziA1 TYR 222 HD2 -0.00 -0.04 -0.33 -0.04 7.15 6.74 2cziA1 TYR 222 HE2 -0.04 -0.07 -0.21 -0.04 6.85 6.48 2cziA1 TYR 223 H -1.17 0.42 0.32 -0.55 8.29 7.31 2cziA1 TYR 223 HA -0.18 0.15 0.55 -0.75 4.56 4.33 2cziA1 TYR 223 HB2 -0.16 0.03 0.16 -0.04 3.06 3.05 2cziA1 TYR 223 HB3 -0.11 0.10 -0.15 -0.04 2.98 2.78 2cziA1 TYR 223 HD2 -0.05 -0.05 -0.16 -0.04 7.15 6.85 2cziA1 TYR 223 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 2cziA1 GLN 224 H -0.20 0.38 0.26 -0.55 8.47 8.37 2cziA1 GLN 224 HA -0.17 0.12 0.48 -0.75 4.36 4.03 2cziA1 GLN 224 HB2 -0.29 0.09 -0.20 -0.04 2.15 1.71 2cziA1 GLN 224 HB3 0.00 -0.12 -0.09 -0.04 2.02 1.77 2cziA1 GLN 224 HG2 -0.02 0.14 -0.15 -0.04 2.40 2.33 2cziA1 GLN 224 HG3 -0.09 0.20 0.19 -0.04 2.39 2.65 2cziA1 GLN 224 HE21 0.08 -0.12 -0.11 -0.04 6.97 6.78 2cziA1 GLN 224 HE22 0.02 -0.06 -0.23 -0.04 7.69 7.38 2cziA1 PHE 225 H 0.19 0.28 0.26 -0.55 8.34 8.51 2cziA1 PHE 225 HA -0.06 0.13 1.09 -0.75 4.62 5.02 2cziA1 PHE 225 HB2 0.01 -0.03 0.21 -0.04 3.15 3.29 2cziA1 PHE 225 HB3 -0.03 0.20 0.31 -0.04 3.06 3.50 2cziA1 PHE 225 HD2 0.05 -0.04 0.02 -0.04 7.28 7.27 2cziA1 PHE 225 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 2cziA1 PHE 225 HZ 0.02 0.10 -0.21 -0.04 7.32 7.19 2cziA1 GLY 226 H -0.09 0.50 0.43 -0.55 8.43 8.72 2cziA1 GLY 226 HA2 -0.21 -0.04 0.46 -0.51 4.01 3.71 2cziA1 GLY 226 HA3 -0.05 0.07 0.73 -0.51 4.01 4.25 2cziA1 LEU 227 H -0.17 0.29 -0.18 -0.55 8.37 7.77 2cziA1 LEU 227 HA -0.06 0.04 0.39 -0.75 4.35 3.96 2cziA1 LEU 227 HB2 -0.06 0.01 -0.25 -0.04 1.64 1.30 2cziA1 LEU 227 HB3 -0.15 0.03 -0.42 -0.04 1.64 1.06 2cziA1 LEU 227 HG -0.10 -0.00 -0.07 -0.04 1.64 1.42 2cziA1 LEU 227 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 2cziA1 LEU 227 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 2cziA1 HIS 228 H -0.13 0.06 0.10 -0.55 8.41 7.89 2cziA1 HIS 228 HA -0.45 0.37 0.89 -0.75 4.63 4.68 2cziA1 HIS 228 HB2 -0.72 -0.07 -0.00 -0.04 3.26 2.43 2cziA1 HIS 228 HB3 -2.07 -0.09 0.01 -0.04 3.20 1.01 2cziA1 HIS 228 HD2 -0.57 -0.01 0.04 -0.04 6.97 6.38 2cziA1 HIS 228 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 2cziA1 CYS 229 H -0.48 0.30 0.12 -0.55 8.50 7.90 2cziA1 CYS 229 HA -0.15 0.13 0.31 -0.75 4.58 4.11 2cziA1 CYS 229 HB2 -0.06 -0.00 -0.07 -0.04 2.97 2.79 2cziA1 CYS 229 HB3 -0.16 0.18 0.09 -0.04 2.97 3.05 2cziA1 TRP 230 H -0.70 0.13 -0.31 -0.55 7.97 6.55 2cziA1 TRP 230 HA 0.06 0.12 0.21 -0.75 4.62 4.26 2cziA1 TRP 230 HB2 0.07 0.05 -0.33 -0.04 3.23 2.98 2cziA1 TRP 230 HB3 0.07 0.06 -0.13 -0.04 3.23 3.19 2cziA1 TRP 230 HD1 0.05 -0.04 -0.42 -0.04 7.22 6.76 2cziA1 TRP 230 HE1 -0.04 -0.01 -0.05 -0.04 10.20 10.07 2cziA1 TRP 230 HE3 0.06 0.00 -0.20 -0.04 7.59 7.41 2cziA1 TRP 230 HZ2 -0.48 0.02 -0.00 -0.04 7.44 6.93 2cziA1 TRP 230 HZ3 0.03 0.13 -0.20 -0.04 7.13 7.04 2cziA1 TRP 230 HH2 -0.14 0.11 -0.03 -0.04 7.19 7.08 2cziA1 ASP 231 H -0.12 0.52 -0.64 -0.55 8.40 7.61 2cziA1 ASP 231 HA 0.20 0.11 0.62 -0.75 4.63 4.80 2cziA1 ASP 231 HB2 -0.04 0.19 0.13 -0.04 2.71 2.95 2cziA1 ASP 231 HB3 0.03 -0.08 -0.08 -0.04 2.70 2.52 2cziA1 LEU 232 H -0.04 0.37 -0.05 -0.55 8.37 8.10 2cziA1 LEU 232 HA -0.03 0.07 0.53 -0.75 4.35 4.17 2cziA1 LEU 232 HB2 -0.04 0.03 -0.01 -0.04 1.64 1.58 2cziA1 LEU 232 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.42 2cziA1 LEU 232 HG -0.08 -0.04 -0.12 -0.04 1.64 1.37 2cziA1 LEU 232 HD13 -0.07 0.05 -0.16 -0.04 0.93 0.71 2cziA1 LEU 232 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 2cziA1 ALA 233 H 0.05 0.15 -0.68 -0.55 8.40 7.38 2cziA1 ALA 233 HA 0.00 0.10 0.31 -0.75 4.34 4.00 2cziA1 ALA 233 HB3 0.08 0.06 -0.09 -0.04 1.41 1.41 2cziA1 ALA 234 H 0.09 0.14 -0.28 -0.55 8.40 7.80 2cziA1 ALA 234 HA 0.12 0.20 0.43 -0.75 4.34 4.33 2cziA1 ALA 234 HB3 0.15 0.00 -0.28 -0.04 1.41 1.24 2cziA1 ALA 235 H 0.03 0.12 -0.24 -0.55 8.40 7.77 2cziA1 ALA 235 HA 0.01 0.08 0.12 -0.75 4.34 3.80 2cziA1 ALA 235 HB3 -0.06 0.00 -0.09 -0.04 1.41 1.21 2cziA1 THR 236 H -0.01 0.27 -0.47 -0.55 8.28 7.53 2cziA1 THR 236 HA -0.01 -0.03 0.12 -0.75 4.39 3.72 2cziA1 THR 236 HB -0.01 0.08 -0.07 -0.04 4.32 4.28 2cziA1 THR 236 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 2cziA1 VAL 237 H 0.03 0.25 -0.38 -0.55 8.24 7.59 2cziA1 VAL 237 HA 0.02 0.00 0.16 -0.75 4.13 3.57 2cziA1 VAL 237 HB 0.12 0.11 -0.11 -0.04 2.12 2.19 2cziA1 VAL 237 HG13 0.11 -0.01 -0.46 -0.04 0.97 0.57 2cziA1 VAL 237 HG23 0.03 0.02 -0.21 -0.04 0.95 0.75 2cziA1 ILE 238 H 0.08 0.39 -0.38 -0.55 8.25 7.80 2cziA1 ILE 238 HA 0.11 -0.00 0.31 -0.75 4.18 3.85 2cziA1 ILE 238 HB 0.07 0.04 0.03 -0.04 1.89 2.00 2cziA1 ILE 238 HG12 0.18 -0.02 -0.41 -0.04 1.49 1.21 2cziA1 ILE 238 HG13 0.13 0.16 -0.13 -0.04 1.21 1.33 2cziA1 ILE 238 HG23 0.15 0.00 -0.17 -0.04 0.93 0.87 2cziA1 ILE 238 HD13 0.16 -0.01 -0.39 -0.04 0.88 0.59 2cziA1 ILE 239 H 0.03 0.67 -0.10 -0.55 8.25 8.30 2cziA1 ILE 239 HA 0.03 0.00 0.21 -0.75 4.18 3.66 2cziA1 ILE 239 HB 0.01 0.04 -0.16 -0.04 1.89 1.73 2cziA1 ILE 239 HG12 -0.00 0.07 -0.14 -0.04 1.49 1.37 2cziA1 ILE 239 HG13 -0.01 0.04 -0.27 -0.04 1.21 0.93 2cziA1 ILE 239 HG23 0.01 -0.00 -0.43 -0.04 0.93 0.47 2cziA1 ILE 239 HD13 -0.05 -0.06 -0.26 -0.04 0.88 0.47 2cziA1 ARG 240 H 0.03 0.62 -0.48 -0.55 8.46 8.07 2cziA1 ARG 240 HA 0.01 0.32 0.37 -0.75 4.34 4.29 2cziA1 ARG 240 HB2 0.02 0.10 0.04 -0.04 1.90 2.02 2cziA1 ARG 240 HB3 0.01 -0.04 -0.08 -0.04 1.80 1.65 2cziA1 ARG 240 HG2 0.00 0.01 -0.04 -0.04 1.67 1.60 2cziA1 ARG 240 HG3 0.00 -0.05 -0.15 -0.04 1.67 1.43 2cziA1 ARG 240 HD2 -0.01 -0.02 -0.23 -0.04 3.22 2.92 2cziA1 ARG 240 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.11 2cziA1 GLU 241 H 0.04 0.71 0.08 -0.55 8.60 8.89 2cziA1 GLU 241 HA 0.03 -0.00 0.52 -0.75 4.29 4.08 2cziA1 GLU 241 HB2 0.07 0.30 0.09 -0.04 2.09 2.51 2cziA1 GLU 241 HB3 0.08 -0.19 -0.08 -0.04 1.99 1.76 2cziA1 GLU 241 HG2 0.08 0.60 0.30 -0.04 2.34 3.28 2cziA1 GLU 241 HG3 0.06 -0.28 0.32 -0.04 2.34 2.40 2cziA1 ALA 242 H 0.03 0.26 -0.75 -0.55 8.40 7.40 2cziA1 ALA 242 HA -0.01 0.17 0.59 -0.75 4.34 4.34 2cziA1 ALA 242 HB3 0.03 0.05 -0.03 -0.04 1.41 1.42 2cziA1 GLY 243 H 0.01 0.32 -0.26 -0.55 8.43 7.96 2cziA1 GLY 243 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2cziA1 GLY 243 HA3 0.00 0.10 0.92 -0.51 4.01 4.52 2cziA1 GLY 244 H 0.02 0.10 -0.00 -0.55 8.43 8.00 2cziA1 GLY 244 HA2 0.01 0.03 0.22 -0.51 4.01 3.77 2cziA1 GLY 244 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 2cziA1 ILE 245 H 0.01 0.34 0.07 -0.55 8.25 8.13 2cziA1 ILE 245 HA 0.00 0.22 0.79 -0.75 4.18 4.44 2cziA1 ILE 245 HB 0.00 0.05 -0.02 -0.04 1.89 1.88 2cziA1 ILE 245 HG12 0.01 -0.10 -0.20 -0.04 1.49 1.16 2cziA1 ILE 245 HG13 0.01 0.04 -0.61 -0.04 1.21 0.61 2cziA1 ILE 245 HG23 0.00 0.04 -0.33 -0.04 0.93 0.61 2cziA1 ILE 245 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 2cziA1 VAL 246 H -0.00 0.25 0.03 -0.55 8.24 7.97 2cziA1 VAL 246 HA 0.01 0.15 0.89 -0.75 4.13 4.43 2cziA1 VAL 246 HB -0.01 0.01 -0.00 -0.04 2.12 2.08 2cziA1 VAL 246 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.70 2cziA1 VAL 246 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.62 2cziA1 ILE 247 H 0.00 0.79 0.13 -0.55 8.25 8.62 2cziA1 ILE 247 HA -0.01 0.14 0.68 -0.75 4.18 4.23 2cziA1 ILE 247 HB -0.01 0.04 -0.19 -0.04 1.89 1.69 2cziA1 ILE 247 HG12 -0.00 0.05 -0.12 -0.04 1.49 1.39 2cziA1 ILE 247 HG13 -0.01 0.06 -0.45 -0.04 1.21 0.77 2cziA1 ILE 247 HG23 -0.01 -0.04 -0.31 -0.04 0.93 0.53 2cziA1 ILE 247 HD13 -0.01 -0.04 -0.25 -0.04 0.88 0.54 2cziA1 ASP 248 H -0.01 0.61 0.04 -0.55 8.40 8.48 2cziA1 ASP 248 HA -0.04 0.03 0.62 -0.75 4.63 4.48 2cziA1 ASP 248 HB2 -0.01 0.21 0.16 -0.04 2.71 3.03 2cziA1 ASP 248 HB3 -0.01 -0.08 0.07 -0.04 2.70 2.65 2cziA1 THR 249 H -0.08 0.05 -0.05 -0.55 8.28 7.66 2cziA1 THR 249 HA -0.05 0.14 0.12 -0.75 4.39 3.84 2cziA1 THR 249 HB 0.11 0.12 -0.07 -0.04 4.32 4.44 2cziA1 THR 249 HG23 -0.64 -0.01 -0.04 -0.04 1.22 0.49 2cziA1 SER 250 H 0.01 -0.15 -0.63 -0.55 8.46 7.15 2cziA1 SER 250 HA 0.03 0.11 0.47 -0.75 4.49 4.34 2cziA1 SER 250 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 2cziA1 SER 250 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 2cziA1 GLY 251 H 0.00 0.13 0.07 -0.55 8.43 8.08 2cziA1 GLY 251 HA2 -0.00 0.16 0.23 -0.51 4.01 3.89 2cziA1 GLY 251 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 2cziA1 GLY 252 H -0.00 0.12 0.10 -0.55 8.43 8.09 2cziA1 GLY 252 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 2cziA1 GLY 252 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 2cziA1 PRO 253 HA -0.01 0.10 0.50 -0.51 4.44 4.52 2cziA1 PRO 253 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.20 2cziA1 PRO 253 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2cziA1 PRO 253 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.98 2cziA1 PRO 253 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 2cziA1 PRO 253 HD2 -0.01 0.17 0.11 -0.04 3.68 3.92 2cziA1 PRO 253 HD3 -0.01 0.07 0.18 -0.04 3.65 3.85 2cziA1 LEU 254 H -0.02 0.23 0.12 -0.55 8.37 8.15 2cziA1 LEU 254 HA -0.02 0.07 0.67 -0.75 4.35 4.31 2cziA1 LEU 254 HB2 -0.02 0.17 -0.09 -0.04 1.64 1.66 2cziA1 LEU 254 HB3 -0.03 0.00 0.12 -0.04 1.64 1.70 2cziA1 LEU 254 HG -0.03 0.05 -0.27 -0.04 1.64 1.35 2cziA1 LEU 254 HD13 -0.04 -0.03 -0.32 -0.04 0.93 0.49 2cziA1 LEU 254 HD23 -0.04 0.01 -0.33 -0.04 0.89 0.49 2cziA1 ASP 255 H -0.02 0.16 -0.02 -0.55 8.40 7.97 2cziA1 ASP 255 HA -0.02 0.15 0.70 -0.75 4.63 4.70 2cziA1 ASP 255 HB2 -0.01 0.05 0.01 -0.04 2.71 2.73 2cziA1 ASP 255 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.76 2cziA1 LEU 256 H -0.04 0.30 0.12 -0.55 8.37 8.20 2cziA1 LEU 256 HA -0.06 0.07 0.27 -0.75 4.35 3.88 2cziA1 LEU 256 HB2 -0.05 0.08 0.11 -0.04 1.64 1.74 2cziA1 LEU 256 HB3 -0.05 0.01 0.03 -0.04 1.64 1.60 2cziA1 LEU 256 HG -0.06 -0.07 -0.06 -0.04 1.64 1.42 2cziA1 LEU 256 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 2cziA1 LEU 256 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 2cziA1 MET 257 H -0.03 0.09 -0.08 -0.55 8.47 7.90 2cziA1 MET 257 HA -0.03 0.08 0.47 -0.75 4.52 4.28 2cziA1 MET 257 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.19 2cziA1 MET 257 HB3 0.01 -0.03 0.05 -0.04 2.03 2.02 2cziA1 MET 257 HG2 0.02 -0.05 0.24 -0.04 2.63 2.80 2cziA1 MET 257 HG3 0.01 0.23 0.25 -0.04 2.56 3.01 2cziA1 MET 257 HE3 0.07 -0.03 0.06 -0.04 2.10 2.16 2cziA1 ALA 258 H -0.02 0.28 -1.08 -0.55 8.40 7.03 2cziA1 ALA 258 HA 0.18 0.09 0.64 -0.75 4.34 4.49 2cziA1 ALA 258 HB3 0.02 0.00 0.11 -0.04 1.41 1.51 2cziA1 CYS 259 H -0.09 0.06 0.09 -0.55 8.50 8.01 2cziA1 CYS 259 HA -0.30 0.29 0.74 -0.75 4.58 4.55 2cziA1 CYS 259 HB2 -0.74 -0.17 0.18 -0.04 2.97 2.20 2cziA1 CYS 259 HB3 -0.53 -0.00 0.29 -0.04 2.97 2.69 2cziA1 ARG 260 H -0.13 0.35 0.01 -0.55 8.46 8.14 2cziA1 ARG 260 HA -0.23 0.39 0.97 -0.75 4.34 4.72 2cziA1 ARG 260 HB2 -0.56 0.09 0.15 -0.04 1.90 1.53 2cziA1 ARG 260 HB3 -0.13 -0.02 0.01 -0.04 1.80 1.62 2cziA1 ARG 260 HG2 -0.05 -0.14 0.05 -0.04 1.67 1.49 2cziA1 ARG 260 HG3 -0.09 -0.05 -0.08 -0.04 1.67 1.40 2cziA1 ARG 260 HD2 0.15 0.08 -0.03 -0.04 3.22 3.38 2cziA1 ARG 260 HD3 0.15 -0.04 -0.05 -0.04 3.22 3.23 2cziA1 VAL 261 H -0.25 0.45 0.34 -0.55 8.24 8.22 2cziA1 VAL 261 HA -0.07 0.20 0.65 -0.75 4.13 4.15 2cziA1 VAL 261 HB -0.04 0.00 -0.38 -0.04 2.12 1.67 2cziA1 VAL 261 HG13 0.14 -0.01 -0.26 -0.04 0.97 0.80 2cziA1 VAL 261 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 2cziA1 VAL 262 H -0.01 0.47 0.04 -0.55 8.24 8.19 2cziA1 VAL 262 HA 0.06 0.22 0.68 -0.75 4.13 4.33 2cziA1 VAL 262 HB -0.02 0.00 -0.45 -0.04 2.12 1.61 2cziA1 VAL 262 HG13 0.00 0.02 -0.26 -0.04 0.97 0.69 2cziA1 VAL 262 HG23 -0.05 0.01 -0.23 -0.04 0.95 0.63 2cziA1 ALA 263 H 0.14 0.30 0.07 -0.55 8.40 8.36 2cziA1 ALA 263 HA 0.03 0.39 1.16 -0.75 4.34 5.17 2cziA1 ALA 263 HB3 0.04 -0.03 -0.09 -0.04 1.41 1.29 2cziA1 ALA 264 H 0.03 0.37 0.21 -0.55 8.40 8.47 2cziA1 ALA 264 HA 0.06 0.21 1.11 -0.75 4.34 4.96 2cziA1 ALA 264 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.34 2cziA1 SER 265 H 0.02 0.16 0.26 -0.55 8.46 8.35 2cziA1 SER 265 HA 0.02 0.15 0.57 -0.75 4.49 4.48 2cziA1 SER 265 HB2 0.01 -0.46 0.21 -0.04 3.95 3.67 2cziA1 SER 265 HB3 0.02 0.13 0.31 -0.04 3.93 4.34 2cziA1 THR 266 H 0.01 0.06 -0.02 -0.55 8.28 7.78 2cziA1 THR 266 HA 0.01 0.33 0.68 -0.75 4.39 4.65 2cziA1 THR 266 HB 0.00 -0.17 0.09 -0.04 4.32 4.20 2cziA1 THR 266 HG23 0.00 0.02 -0.23 -0.04 1.22 0.97 2cziA1 ARG 267 H 0.00 0.30 0.12 -0.55 8.46 8.33 2cziA1 ARG 267 HA 0.00 0.09 0.33 -0.75 4.34 4.01 2cziA1 ARG 267 HB2 0.00 0.10 0.12 -0.04 1.90 2.08 2cziA1 ARG 267 HB3 -0.00 0.01 0.05 -0.04 1.80 1.81 2cziA1 ARG 267 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.58 2cziA1 ARG 267 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 2cziA1 ARG 267 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2cziA1 ARG 267 HD3 -0.00 0.05 0.02 -0.04 3.22 3.25 2cziA1 GLU 268 H -0.00 0.07 -0.30 -0.55 8.60 7.82 2cziA1 GLU 268 HA -0.00 0.13 0.47 -0.75 4.29 4.13 2cziA1 GLU 268 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.09 2cziA1 GLU 268 HB3 -0.00 0.07 -0.02 -0.04 1.99 2.00 2cziA1 GLU 268 HG2 -0.00 0.06 -0.00 -0.04 2.34 2.35 2cziA1 GLU 268 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 2cziA1 MET 269 H -0.00 0.07 -0.07 -0.55 8.47 7.92 2cziA1 MET 269 HA -0.01 0.12 0.32 -0.75 4.52 4.19 2cziA1 MET 269 HB2 -0.01 0.07 0.00 -0.04 2.15 2.17 2cziA1 MET 269 HB3 0.00 -0.08 0.13 -0.04 2.03 2.04 2cziA1 MET 269 HG2 0.00 -0.07 -0.13 -0.04 2.63 2.40 2cziA1 MET 269 HG3 0.00 0.06 -0.32 -0.04 2.56 2.26 2cziA1 MET 269 HE3 -0.03 -0.02 -0.56 -0.04 2.10 1.45 2cziA1 ALA 270 H 0.00 0.49 -0.33 -0.55 8.40 8.02 2cziA1 ALA 270 HA 0.00 0.00 0.18 -0.75 4.34 3.77 2cziA1 ALA 270 HB3 0.00 0.04 -0.05 -0.04 1.41 1.36 2cziA1 MET 271 H -0.01 0.36 -0.13 -0.55 8.47 8.15 2cziA1 MET 271 HA -0.01 0.05 0.40 -0.75 4.52 4.20 2cziA1 MET 271 HB2 -0.01 -0.00 0.17 -0.04 2.15 2.27 2cziA1 MET 271 HB3 -0.01 0.11 0.18 -0.04 2.03 2.28 2cziA1 MET 271 HG2 -0.01 -0.01 -0.09 -0.04 2.63 2.48 2cziA1 MET 271 HG3 -0.01 -0.04 0.08 -0.04 2.56 2.55 2cziA1 MET 271 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 2cziA1 LEU 272 H -0.01 0.52 -0.38 -0.55 8.37 7.95 2cziA1 LEU 272 HA -0.02 -0.01 0.34 -0.75 4.35 3.91 2cziA1 LEU 272 HB2 -0.01 0.10 0.08 -0.04 1.64 1.77 2cziA1 LEU 272 HB3 -0.02 0.09 0.13 -0.04 1.64 1.80 2cziA1 LEU 272 HG -0.02 -0.01 -0.06 -0.04 1.64 1.51 2cziA1 LEU 272 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2cziA1 LEU 272 HD23 -0.01 -0.06 0.03 -0.04 0.89 0.81 2cziA1 ILE 273 H -0.02 0.62 -0.01 -0.55 8.25 8.28 2cziA1 ILE 273 HA -0.07 0.02 0.26 -0.75 4.18 3.64 2cziA1 ILE 273 HB -0.04 0.07 -0.11 -0.04 1.89 1.77 2cziA1 ILE 273 HG12 -0.02 0.36 0.02 -0.04 1.49 1.80 2cziA1 ILE 273 HG13 -0.00 -0.14 -0.16 -0.04 1.21 0.87 2cziA1 ILE 273 HG23 -0.15 -0.02 -0.02 -0.04 0.93 0.70 2cziA1 ILE 273 HD13 -0.03 -0.04 -0.11 -0.04 0.88 0.66 2cziA1 ALA 274 H -0.03 0.23 -1.04 -0.55 8.40 7.02 2cziA1 ALA 274 HA -0.02 0.09 0.67 -0.75 4.34 4.32 2cziA1 ALA 274 HB3 -0.01 0.09 0.15 -0.04 1.41 1.60 2cziA1 GLN 275 H -0.02 0.49 0.16 -0.55 8.47 8.56 2cziA1 GLN 275 HA -0.01 0.00 0.44 -0.75 4.36 4.03 2cziA1 GLN 275 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.23 2cziA1 GLN 275 HB3 -0.01 0.05 0.18 -0.04 2.02 2.19 2cziA1 GLN 275 HG2 -0.01 -0.05 0.10 -0.04 2.40 2.40 2cziA1 GLN 275 HG3 -0.02 0.02 0.21 -0.04 2.39 2.56 2cziA1 GLN 275 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 2cziA1 GLN 275 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 2cziA1 ALA 276 H -0.03 0.96 -0.99 -0.55 8.40 7.78 2cziA1 ALA 276 HA -0.04 -0.03 0.36 -0.75 4.34 3.87 2cziA1 ALA 276 HB3 -0.05 0.02 -0.09 -0.04 1.41 1.25 2cziA1 LEU 277 H -0.03 0.28 0.21 -0.55 8.37 8.28 2cziA1 LEU 277 HA -0.05 0.01 0.69 -0.75 4.35 4.24 2cziA1 LEU 277 HB2 -0.08 0.35 -0.26 -0.04 1.64 1.61 2cziA1 LEU 277 HB3 0.02 -0.00 0.13 -0.04 1.64 1.76 2cziA1 LEU 277 HG -0.05 -0.04 0.01 -0.04 1.64 1.52 2cziA1 LEU 277 HD13 0.40 -0.08 -0.10 -0.04 0.93 1.11 2cziA1 LEU 277 HD23 -0.32 -0.02 0.09 -0.04 0.89 0.60 2cziA1 GLN 278 H -0.02 0.17 0.14 -0.55 8.47 8.21 2cziA1 GLN 278 HA -0.01 0.16 0.89 -0.75 4.36 4.63 2cziA1 GLN 278 HB2 -0.05 0.02 -0.01 -0.04 2.15 2.07 2cziA1 GLN 278 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.92 2cziA1 GLN 278 HG2 -0.08 0.09 -0.06 -0.04 2.40 2.31 2cziA1 GLN 278 HG3 -0.04 -0.01 0.04 -0.04 2.39 2.34 2cziA1 GLN 278 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.83 2cziA1 GLN 278 HE22 -0.05 0.02 -0.00 -0.04 7.69 7.61 2cziA1 THR 279 H -0.04 0.13 0.13 -0.55 8.28 7.95 2cziA1 THR 279 HA -0.47 0.15 0.62 -0.75 4.39 3.93 2cziA1 THR 279 HB 0.06 -0.07 -0.06 -0.04 4.32 4.20 2cziA1 THR 279 HG23 0.23 0.02 -0.10 -0.04 1.22 1.33 2cziA1 ILE 280 H -0.77 0.19 0.11 -0.55 8.25 7.23 2cziA1 ILE 280 HA -0.12 0.06 0.49 -0.75 4.18 3.86 2cziA1 ILE 280 HB -0.12 -0.02 0.05 -0.04 1.89 1.76 2cziA1 ILE 280 HG12 -0.21 -0.05 -0.05 -0.04 1.49 1.14 2cziA1 ILE 280 HG13 -0.15 -0.01 -0.04 -0.04 1.21 0.96 2cziA1 ILE 280 HG23 -0.20 0.02 -0.32 -0.04 0.93 0.39 2cziA1 ILE 280 HD13 -0.98 0.00 0.01 -0.04 0.88 -0.13 2cziA1 ASN 281 H 0.02 0.24 0.14 -0.55 8.53 8.38 2cziA1 ASN 281 HA 0.02 0.17 0.64 -0.75 4.76 4.84 2cziA1 ASN 281 HB2 0.18 0.03 -0.04 -0.04 2.88 3.02 2cziA1 ASN 281 HB3 -0.07 -0.26 0.24 -0.04 2.79 2.66 2cziA1 ASN 281 HD21 0.43 0.02 -0.09 -0.04 7.03 7.35 2cziA1 ASN 281 HD22 0.22 0.03 -0.13 -0.04 7.74 7.82 2cziA1 TYR 282 H -0.22 0.12 0.11 -0.55 8.29 7.75 2cziA1 TYR 282 HA -0.00 0.08 0.22 -0.75 4.56 4.11 2cziA1 TYR 282 HB2 0.00 0.01 -0.13 -0.04 3.06 2.90 2cziA1 TYR 282 HB3 0.00 0.07 0.08 -0.04 2.98 3.09 2cziA1 TYR 282 HD2 0.00 -0.02 0.02 -0.04 7.15 7.11 2cziA1 TYR 282 HE2 -0.02 -0.02 0.04 -0.04 6.85 6.80