============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 2 0.840 12.571 93.129 31.808 -99.200 -91.000 HIS 7 0.900 16.049 90.205 34.058 -99.200 -91.000 HIS 23 0.900 21.027 111.970 29.301 -99.200 -91.000 PHE 60 1.000 22.260 102.064 42.849 -99.200 -91.000 PHE 64 1.000 11.166 112.860 37.774 -99.200 -91.000 TYR 65 0.840 16.183 110.615 31.395 -99.200 -91.000 HIS 81 0.900 7.586 113.243 33.431 -99.200 -91.000 PHE 82 1.000 8.265 116.172 38.494 -99.200 -91.000 TRP 88 1.040 4.258 104.400 35.973 -99.200 -91.000 TRP6 88 1.020 3.126 102.331 36.063 -99.200 -91.000 TRP 89 1.040 10.946 107.837 40.241 -99.200 -91.000 TRP6 89 1.020 13.046 106.966 40.928 -99.200 -91.000 HIS 90 0.900 6.969 107.425 45.158 -99.200 -91.000 HIS 94 0.900 4.514 101.846 47.356 -99.200 -91.000 PHE 133 1.000 25.709 106.170 49.414 -99.200 -91.000 TRP 137 1.040 13.633 114.185 46.371 -99.200 -91.000 TRP6 137 1.020 14.809 112.359 47.334 -99.200 -91.000 HIS 138 0.900 15.008 119.870 50.627 -99.200 -91.000 TYR 150 0.840 9.085 102.038 55.498 -99.200 -91.000 TYR 172 0.840 32.260 112.514 49.054 -99.200 -91.000 TRP 179 1.040 26.048 109.000 59.199 -99.200 -91.000 TRP6 179 1.020 24.594 110.596 58.188 -99.200 -91.000 TYR 186 0.840 33.405 95.002 49.755 -99.200 -91.000 PHE 191 1.000 30.298 97.506 44.558 -99.200 -91.000 TRP 196 1.040 27.374 89.430 39.499 -99.200 -91.000 TRP6 196 1.020 25.861 87.709 39.083 -99.200 -91.000 HIS 208 0.900 12.822 78.062 54.166 -99.200 -91.000 PHE 217 1.000 15.131 92.002 60.928 -99.200 -91.000 HIS 218 0.900 10.896 96.792 55.391 -99.200 -91.000 TRP 221 1.040 10.369 101.485 62.628 -99.200 -91.000 TRP6 221 1.020 12.689 101.721 63.005 -99.200 -91.000 PHE 231 1.000 1.356 88.825 63.015 -99.200 -91.000 HIS 242 0.900 11.060 74.537 53.782 -99.200 -91.000 HIS 244 0.900 17.020 74.913 55.049 -99.200 -91.000 PHE 245 1.000 14.602 72.138 62.628 -99.200 -91.000 PHE 252 1.000 24.083 72.108 67.452 -99.200 -91.000 HIS 256 0.900 28.595 68.932 60.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nzyA1 MET 1 HA -0.12 -0.05 0.20 -0.75 4.52 3.80 1nzyA1 MET 1 HB2 -0.15 0.01 0.05 -0.04 2.15 2.02 1nzyA1 MET 1 HB3 -0.38 -0.08 0.06 -0.04 2.03 1.59 1nzyA1 MET 1 HG2 -0.25 -0.02 -0.07 -0.04 2.63 2.25 1nzyA1 MET 1 HG3 -0.20 0.01 -0.02 -0.04 2.56 2.31 1nzyA1 MET 1 HE3 -0.49 0.00 -0.05 -0.04 2.10 1.53 1nzyA1 TYR 2 H -0.10 0.11 0.09 -0.55 8.29 7.84 1nzyA1 TYR 2 HA -0.07 0.03 0.53 -0.75 4.56 4.30 1nzyA1 TYR 2 HB2 -0.04 0.13 0.06 -0.04 3.06 3.16 1nzyA1 TYR 2 HB3 -0.08 -0.24 0.06 -0.04 2.98 2.68 1nzyA1 TYR 2 HD2 -0.11 -0.01 -0.02 -0.04 7.15 6.97 1nzyA1 TYR 2 HE2 -0.59 0.01 -0.05 -0.04 6.85 6.17 1nzyA1 GLU 3 H 0.07 0.04 0.19 -0.55 8.60 8.35 1nzyA1 GLU 3 HA 0.01 0.39 1.12 -0.75 4.29 5.06 1nzyA1 GLU 3 HB2 -0.02 -0.05 -0.03 -0.04 2.09 1.94 1nzyA1 GLU 3 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 1nzyA1 GLU 3 HG2 -0.01 0.15 0.03 -0.04 2.34 2.47 1nzyA1 GLU 3 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.27 1nzyA1 ALA 4 H -0.01 -0.01 0.05 -0.55 8.40 7.89 1nzyA1 ALA 4 HA -0.06 0.30 0.95 -0.75 4.34 4.78 1nzyA1 ALA 4 HB3 -0.10 -0.02 -0.03 -0.04 1.41 1.22 1nzyA1 ILE 5 H -0.03 0.14 0.02 -0.55 8.25 7.83 1nzyA1 ILE 5 HA -0.10 0.17 0.94 -0.75 4.18 4.44 1nzyA1 ILE 5 HB -0.14 0.16 0.11 -0.04 1.89 1.98 1nzyA1 ILE 5 HG12 -0.34 -0.20 -0.09 -0.04 1.49 0.82 1nzyA1 ILE 5 HG13 -0.16 0.04 -0.36 -0.04 1.21 0.69 1nzyA1 ILE 5 HG23 -0.21 -0.05 -0.12 -0.04 0.93 0.50 1nzyA1 ILE 5 HD13 -0.65 0.03 -0.22 -0.04 0.88 -0.00 1nzyA1 GLY 6 H -0.03 0.63 0.33 -0.55 8.43 8.82 1nzyA1 GLY 6 HA2 0.06 0.21 0.89 -0.51 4.01 4.65 1nzyA1 GLY 6 HA3 0.03 -0.00 0.32 -0.51 4.01 3.85 1nzyA1 HIS 7 H 0.15 0.26 0.19 -0.55 8.41 8.47 1nzyA1 HIS 7 HA 0.04 0.46 0.98 -0.75 4.63 5.36 1nzyA1 HIS 7 HB2 0.05 -0.02 -0.37 -0.04 3.26 2.89 1nzyA1 HIS 7 HB3 0.23 -0.03 0.00 -0.04 3.20 3.36 1nzyA1 HIS 7 HD2 0.01 0.03 -0.10 -0.04 6.97 6.86 1nzyA1 HIS 7 HE1 0.12 0.00 -0.12 -0.04 7.75 7.70 1nzyA1 ARG 8 H -0.35 0.54 0.34 -0.55 8.46 8.45 1nzyA1 ARG 8 HA -0.19 0.12 0.64 -0.75 4.34 4.15 1nzyA1 ARG 8 HB2 -0.01 -0.00 0.10 -0.04 1.90 1.95 1nzyA1 ARG 8 HB3 0.00 0.06 -0.24 -0.04 1.80 1.58 1nzyA1 ARG 8 HG2 0.14 -0.02 -0.06 -0.04 1.67 1.69 1nzyA1 ARG 8 HG3 0.17 0.02 -0.39 -0.04 1.67 1.43 1nzyA1 ARG 8 HD2 0.01 0.01 -0.13 -0.04 3.22 3.08 1nzyA1 ARG 8 HD3 0.03 -0.01 -0.10 -0.04 3.22 3.11 1nzyA1 VAL 9 H -0.05 0.22 0.15 -0.55 8.24 8.00 1nzyA1 VAL 9 HA 0.01 0.47 1.15 -0.75 4.13 5.01 1nzyA1 VAL 9 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 1nzyA1 VAL 9 HG13 0.04 0.00 -0.27 -0.04 0.97 0.70 1nzyA1 VAL 9 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.67 1nzyA1 GLU 10 H 0.21 0.72 0.29 -0.55 8.60 9.26 1nzyA1 GLU 10 HA 0.08 0.13 0.83 -0.75 4.29 4.57 1nzyA1 GLU 10 HB2 0.20 0.01 -0.04 -0.04 2.09 2.22 1nzyA1 GLU 10 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 1nzyA1 GLU 10 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 1nzyA1 GLU 10 HG3 0.04 -0.08 -0.61 -0.04 2.34 1.65 1nzyA1 ASP 11 H 0.07 0.17 0.16 -0.55 8.40 8.25 1nzyA1 ASP 11 HA 0.08 0.06 0.36 -0.75 4.63 4.38 1nzyA1 ASP 11 HB2 0.37 0.13 -0.04 -0.04 2.71 3.13 1nzyA1 ASP 11 HB3 0.15 0.05 0.20 -0.04 2.70 3.06 1nzyA1 GLY 12 H 0.08 0.01 -0.33 -0.55 8.43 7.64 1nzyA1 GLY 12 HA2 0.04 0.42 0.42 -0.51 4.01 4.38 1nzyA1 GLY 12 HA3 0.04 0.16 0.54 -0.51 4.01 4.25 1nzyA1 VAL 13 H 0.10 0.41 -0.33 -0.55 8.24 7.87 1nzyA1 VAL 13 HA -0.06 0.34 1.01 -0.75 4.13 4.66 1nzyA1 VAL 13 HB -0.19 -0.02 0.05 -0.04 2.12 1.92 1nzyA1 VAL 13 HG13 -0.53 -0.03 -0.40 -0.04 0.97 -0.03 1nzyA1 VAL 13 HG23 -0.19 0.05 -0.29 -0.04 0.95 0.47 1nzyA1 ALA 14 H -0.04 0.73 0.39 -0.55 8.40 8.94 1nzyA1 ALA 14 HA -0.03 0.10 0.88 -0.75 4.34 4.53 1nzyA1 ALA 14 HB3 0.07 -0.00 0.10 -0.04 1.41 1.53 1nzyA1 GLU 15 H -0.06 0.95 0.41 -0.55 8.60 9.35 1nzyA1 GLU 15 HA -0.08 0.24 1.11 -0.75 4.29 4.80 1nzyA1 GLU 15 HB2 -0.07 0.00 -0.06 -0.04 2.09 1.93 1nzyA1 GLU 15 HB3 0.15 -0.06 0.12 -0.04 1.99 2.16 1nzyA1 GLU 15 HG2 0.06 0.01 -0.46 -0.04 2.34 1.91 1nzyA1 GLU 15 HG3 -0.06 0.02 -0.13 -0.04 2.34 2.12 1nzyA1 ILE 16 H 0.00 0.91 0.42 -0.55 8.25 9.04 1nzyA1 ILE 16 HA 0.07 0.25 0.99 -0.75 4.18 4.73 1nzyA1 ILE 16 HB -0.00 0.02 0.18 -0.04 1.89 2.04 1nzyA1 ILE 16 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.39 1nzyA1 ILE 16 HG13 0.11 -0.04 -0.34 -0.04 1.21 0.91 1nzyA1 ILE 16 HG23 -0.09 -0.03 -0.13 -0.04 0.93 0.64 1nzyA1 ILE 16 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1nzyA1 THR 17 H 0.01 0.62 0.26 -0.55 8.28 8.63 1nzyA1 THR 17 HA -0.01 0.40 1.04 -0.75 4.39 5.07 1nzyA1 THR 17 HB 0.01 -0.16 0.10 -0.04 4.32 4.23 1nzyA1 THR 17 HG23 0.00 0.00 -0.44 -0.04 1.22 0.74 1nzyA1 ILE 18 H -0.12 0.86 0.46 -0.55 8.25 8.91 1nzyA1 ILE 18 HA -0.16 -0.00 0.59 -0.75 4.18 3.84 1nzyA1 ILE 18 HB -0.29 0.15 0.25 -0.04 1.89 1.96 1nzyA1 ILE 18 HG12 -0.22 -0.06 -0.02 -0.04 1.49 1.14 1nzyA1 ILE 18 HG13 -0.21 0.06 0.03 -0.04 1.21 1.05 1nzyA1 ILE 18 HG23 -0.21 -0.05 -0.08 -0.04 0.93 0.55 1nzyA1 ILE 18 HD13 -0.48 -0.00 -0.08 -0.04 0.88 0.28 1nzyA1 LYS 19 H -0.13 0.25 0.23 -0.55 8.42 8.22 1nzyA1 LYS 19 HA -0.08 0.05 0.98 -0.75 4.32 4.51 1nzyA1 LYS 19 HB2 -0.06 0.12 -0.11 -0.04 1.87 1.77 1nzyA1 LYS 19 HB3 -0.07 0.09 0.12 -0.04 1.79 1.88 1nzyA1 LYS 19 HG2 -0.05 -0.04 -0.09 -0.04 1.46 1.24 1nzyA1 LYS 19 HG3 -0.03 -0.02 -0.10 -0.04 1.46 1.28 1nzyA1 LYS 19 HD2 -0.01 -0.01 -0.24 -0.04 1.69 1.38 1nzyA1 LYS 19 HD3 -0.03 0.04 -0.20 -0.04 1.68 1.44 1nzyA1 LYS 19 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 1nzyA1 LYS 19 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1nzyA1 LEU 20 H -0.10 0.14 -0.10 -0.55 8.37 7.77 1nzyA1 LEU 20 HA -0.12 0.18 0.59 -0.75 4.35 4.25 1nzyA1 LEU 20 HB2 -0.22 0.16 -0.16 -0.04 1.64 1.38 1nzyA1 LEU 20 HB3 -0.20 -0.04 0.03 -0.04 1.64 1.39 1nzyA1 LEU 20 HG -0.15 -0.22 0.11 -0.04 1.64 1.34 1nzyA1 LEU 20 HD13 -0.12 0.03 0.08 -0.04 0.93 0.87 1nzyA1 LEU 20 HD23 -0.63 0.02 0.00 -0.04 0.89 0.24 1nzyA1 PRO 21 HA -0.04 0.06 0.38 -0.51 4.44 4.32 1nzyA1 PRO 21 HB2 -0.04 0.09 -0.07 -0.04 2.28 2.22 1nzyA1 PRO 21 HB3 -0.03 0.08 -0.01 -0.04 2.02 2.02 1nzyA1 PRO 21 HG2 -0.05 0.11 -0.01 -0.04 2.03 2.05 1nzyA1 PRO 21 HG3 -0.04 0.07 -0.00 -0.04 2.03 2.01 1nzyA1 PRO 21 HD2 -0.08 0.14 -0.01 -0.04 3.68 3.69 1nzyA1 PRO 21 HD3 -0.07 0.18 -0.26 -0.04 3.65 3.46 1nzyA1 ARG 22 H -0.12 0.14 -0.31 -0.55 8.46 7.62 1nzyA1 ARG 22 HA -0.08 0.12 0.40 -0.75 4.34 4.03 1nzyA1 ARG 22 HB2 -0.19 0.05 0.10 -0.04 1.90 1.82 1nzyA1 ARG 22 HB3 -0.16 -0.00 0.07 -0.04 1.80 1.66 1nzyA1 ARG 22 HG2 -0.76 0.02 -0.29 -0.04 1.67 0.60 1nzyA1 ARG 22 HG3 -0.72 0.03 -0.12 -0.04 1.67 0.82 1nzyA1 ARG 22 HD2 -0.18 0.04 -0.01 -0.04 3.22 3.02 1nzyA1 ARG 22 HD3 -0.20 -0.08 -0.04 -0.04 3.22 2.86 1nzyA1 HIS 23 H -0.06 0.51 -0.33 -0.55 8.41 7.98 1nzyA1 HIS 23 HA 0.03 0.26 0.89 -0.75 4.63 5.05 1nzyA1 HIS 23 HB2 -0.08 0.00 0.09 -0.04 3.26 3.24 1nzyA1 HIS 23 HB3 0.13 -0.05 0.18 -0.04 3.20 3.42 1nzyA1 HIS 23 HD2 0.05 0.18 0.03 -0.04 6.97 7.19 1nzyA1 HIS 23 HE1 0.11 0.02 -0.04 -0.04 7.75 7.80 1nzyA1 ARG 24 H 0.03 0.49 -0.33 -0.55 8.46 8.09 1nzyA1 ARG 24 HA 0.00 0.09 0.24 -0.75 4.34 3.91 1nzyA1 ARG 24 HB2 0.04 0.14 -0.24 -0.04 1.90 1.80 1nzyA1 ARG 24 HB3 0.01 -0.06 0.10 -0.04 1.80 1.81 1nzyA1 ARG 24 HG2 0.05 0.05 -0.14 -0.04 1.67 1.58 1nzyA1 ARG 24 HG3 0.03 0.02 -0.10 -0.04 1.67 1.58 1nzyA1 ARG 24 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 1nzyA1 ARG 24 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 1nzyA1 ASN 25 H -0.05 0.37 -0.54 -0.55 8.53 7.77 1nzyA1 ASN 25 HA -0.12 -0.11 0.04 -0.75 4.76 3.82 1nzyA1 ASN 25 HB2 -0.09 0.11 -0.49 -0.04 2.88 2.37 1nzyA1 ASN 25 HB3 -0.16 0.06 0.07 -0.04 2.79 2.73 1nzyA1 ASN 25 HD21 -0.04 0.33 0.10 -0.04 7.03 7.39 1nzyA1 ASN 25 HD22 -0.06 0.31 -0.28 -0.04 7.74 7.68 1nzyA1 ALA 26 H -0.06 0.33 -0.36 -0.55 8.40 7.76 1nzyA1 ALA 26 HA 0.03 -0.04 0.31 -0.75 4.34 3.88 1nzyA1 ALA 26 HB3 0.03 0.03 -0.13 -0.04 1.41 1.30 1nzyA1 LEU 27 H 0.08 0.48 0.08 -0.55 8.37 8.47 1nzyA1 LEU 27 HA -0.26 0.05 0.70 -0.75 4.35 4.08 1nzyA1 LEU 27 HB2 -0.20 0.04 -0.01 -0.04 1.64 1.43 1nzyA1 LEU 27 HB3 -0.49 -0.06 0.08 -0.04 1.64 1.13 1nzyA1 LEU 27 HG -0.59 0.02 -0.18 -0.04 1.64 0.84 1nzyA1 LEU 27 HD13 -0.30 0.01 -0.12 -0.04 0.93 0.48 1nzyA1 LEU 27 HD23 -0.94 0.01 -0.07 -0.04 0.89 -0.16 1nzyA1 SER 28 H -0.26 0.21 0.15 -0.55 8.46 8.01 1nzyA1 SER 28 HA 0.03 0.11 0.51 -0.75 4.49 4.39 1nzyA1 SER 28 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1nzyA1 SER 28 HB3 -0.13 0.15 0.12 -0.04 3.93 4.02 1nzyA1 VAL 29 H -0.06 0.21 0.19 -0.55 8.24 8.03 1nzyA1 VAL 29 HA -0.22 0.12 0.40 -0.75 4.13 3.68 1nzyA1 VAL 29 HB -0.07 -0.02 0.15 -0.04 2.12 2.15 1nzyA1 VAL 29 HG13 -0.21 0.03 -0.12 -0.04 0.97 0.62 1nzyA1 VAL 29 HG23 -0.05 0.02 0.08 -0.04 0.95 0.96 1nzyA1 LYS 30 H -0.14 0.09 -0.11 -0.55 8.42 7.70 1nzyA1 LYS 30 HA -0.26 0.13 0.42 -0.75 4.32 3.85 1nzyA1 LYS 30 HB2 -0.12 0.06 0.09 -0.04 1.87 1.85 1nzyA1 LYS 30 HB3 -0.11 -0.05 0.08 -0.04 1.79 1.67 1nzyA1 LYS 30 HG2 -0.08 0.07 -0.04 -0.04 1.46 1.37 1nzyA1 LYS 30 HG3 -0.11 -0.04 -0.23 -0.04 1.46 1.04 1nzyA1 LYS 30 HD2 -0.17 -0.07 0.08 -0.04 1.69 1.49 1nzyA1 LYS 30 HD3 -0.15 0.04 0.03 -0.04 1.68 1.56 1nzyA1 LYS 30 HE2 -0.06 0.04 -0.02 -0.04 2.99 2.91 1nzyA1 LYS 30 HE3 -0.05 -0.09 -0.01 -0.04 2.99 2.80 1nzyA1 ALA 31 H -0.20 0.01 -0.30 -0.55 8.40 7.37 1nzyA1 ALA 31 HA -0.20 0.00 0.29 -0.75 4.34 3.68 1nzyA1 ALA 31 HB3 -0.23 0.04 0.06 -0.04 1.41 1.24 1nzyA1 MET 32 H -0.33 0.51 -0.26 -0.55 8.47 7.84 1nzyA1 MET 32 HA -0.34 0.03 0.35 -0.75 4.52 3.81 1nzyA1 MET 32 HB2 -0.36 0.08 0.07 -0.04 2.15 1.90 1nzyA1 MET 32 HB3 -0.23 0.05 -0.21 -0.04 2.03 1.61 1nzyA1 MET 32 HG2 -0.79 0.02 -0.05 -0.04 2.63 1.78 1nzyA1 MET 32 HG3 -0.81 -0.06 -0.09 -0.04 2.56 1.56 1nzyA1 MET 32 HE3 -0.17 0.02 -0.09 -0.04 2.10 1.81 1nzyA1 GLN 33 H -0.33 0.42 -0.25 -0.55 8.47 7.77 1nzyA1 GLN 33 HA -0.18 0.04 0.47 -0.75 4.36 3.94 1nzyA1 GLN 33 HB2 -0.39 0.15 0.18 -0.04 2.15 2.05 1nzyA1 GLN 33 HB3 -0.41 -0.02 0.02 -0.04 2.02 1.57 1nzyA1 GLN 33 HG2 -1.61 -0.01 0.04 -0.04 2.40 0.77 1nzyA1 GLN 33 HG3 -0.88 0.04 0.07 -0.04 2.39 1.58 1nzyA1 GLN 33 HE21 -0.83 -0.03 -0.04 -0.04 6.97 6.03 1nzyA1 GLN 33 HE22 -3.19 -0.01 -0.02 -0.04 7.69 4.43 1nzyA1 GLU 34 H -0.23 0.41 -0.19 -0.55 8.60 8.04 1nzyA1 GLU 34 HA -0.15 0.04 0.45 -0.75 4.29 3.87 1nzyA1 GLU 34 HB2 -0.28 0.10 0.10 -0.04 2.09 1.97 1nzyA1 GLU 34 HB3 -0.58 -0.03 0.01 -0.04 1.99 1.35 1nzyA1 GLU 34 HG2 0.04 0.03 0.01 -0.04 2.34 2.39 1nzyA1 GLU 34 HG3 -0.13 0.24 0.05 -0.04 2.34 2.45 1nzyA1 VAL 35 H -0.25 0.50 -0.14 -0.55 8.24 7.80 1nzyA1 VAL 35 HA -0.25 0.03 0.37 -0.75 4.13 3.52 1nzyA1 VAL 35 HB -0.18 0.12 0.11 -0.04 2.12 2.14 1nzyA1 VAL 35 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.66 1nzyA1 VAL 35 HG23 -0.22 0.05 -0.03 -0.04 0.95 0.72 1nzyA1 THR 36 H -0.11 0.46 -0.23 -0.55 8.28 7.85 1nzyA1 THR 36 HA -0.02 0.07 0.40 -0.75 4.39 4.09 1nzyA1 THR 36 HB 0.01 0.08 0.12 -0.04 4.32 4.50 1nzyA1 THR 36 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.11 1nzyA1 ASP 37 H -0.07 0.54 -0.14 -0.55 8.40 8.18 1nzyA1 ASP 37 HA 0.02 0.01 0.39 -0.75 4.63 4.30 1nzyA1 ASP 37 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1nzyA1 ASP 37 HB3 0.03 0.09 0.16 -0.04 2.70 2.94 1nzyA1 ALA 38 H -0.17 0.64 -0.24 -0.55 8.40 8.08 1nzyA1 ALA 38 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 1nzyA1 ALA 38 HB3 -0.32 0.02 0.05 -0.04 1.41 1.11 1nzyA1 LEU 39 H -0.04 0.48 -0.34 -0.55 8.37 7.93 1nzyA1 LEU 39 HA 0.02 0.04 0.42 -0.75 4.35 4.07 1nzyA1 LEU 39 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 1nzyA1 LEU 39 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 1nzyA1 LEU 39 HG -0.02 0.08 -0.02 -0.04 1.64 1.64 1nzyA1 LEU 39 HD13 0.00 -0.03 -0.19 -0.04 0.93 0.67 1nzyA1 LEU 39 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 1nzyA1 ASN 40 H 0.01 0.55 -0.11 -0.55 8.53 8.43 1nzyA1 ASN 40 HA 0.03 0.03 0.36 -0.75 4.76 4.43 1nzyA1 ASN 40 HB2 0.03 0.11 0.18 -0.04 2.88 3.16 1nzyA1 ASN 40 HB3 0.03 -0.05 -0.05 -0.04 2.79 2.67 1nzyA1 ASN 40 HD21 0.04 -0.06 -0.09 -0.04 7.03 6.88 1nzyA1 ASN 40 HD22 0.03 -0.05 -0.05 -0.04 7.74 7.63 1nzyA1 ARG 41 H 0.03 0.62 -0.16 -0.55 8.46 8.40 1nzyA1 ARG 41 HA 0.04 0.02 0.47 -0.75 4.34 4.12 1nzyA1 ARG 41 HB2 0.06 0.08 0.10 -0.04 1.90 2.10 1nzyA1 ARG 41 HB3 0.06 -0.06 -0.03 -0.04 1.80 1.73 1nzyA1 ARG 41 HG2 0.03 -0.04 -0.03 -0.04 1.67 1.59 1nzyA1 ARG 41 HG3 0.04 0.18 0.02 -0.04 1.67 1.87 1nzyA1 ARG 41 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.11 1nzyA1 ARG 41 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1nzyA1 ALA 42 H 0.06 0.51 -0.28 -0.55 8.40 8.14 1nzyA1 ALA 42 HA 0.07 -0.04 0.36 -0.75 4.34 3.97 1nzyA1 ALA 42 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 1nzyA1 GLU 43 H 0.04 0.37 -0.34 -0.55 8.60 8.12 1nzyA1 GLU 43 HA 0.03 0.14 0.35 -0.75 4.29 4.06 1nzyA1 GLU 43 HB2 0.03 0.05 0.08 -0.04 2.09 2.20 1nzyA1 GLU 43 HB3 0.03 0.16 0.08 -0.04 1.99 2.22 1nzyA1 GLU 43 HG2 0.02 0.00 -0.06 -0.04 2.34 2.26 1nzyA1 GLU 43 HG3 0.02 0.01 0.08 -0.04 2.34 2.42 1nzyA1 GLU 44 H 0.03 0.29 -0.50 -0.55 8.60 7.87 1nzyA1 GLU 44 HA 0.03 0.16 0.78 -0.75 4.29 4.50 1nzyA1 GLU 44 HB2 0.03 0.09 0.09 -0.04 2.09 2.26 1nzyA1 GLU 44 HB3 0.02 -0.12 0.13 -0.04 1.99 1.98 1nzyA1 GLU 44 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.26 1nzyA1 GLU 44 HG3 0.02 0.09 -0.05 -0.04 2.34 2.36 1nzyA1 ASP 45 H 0.04 0.40 -0.37 -0.55 8.40 7.92 1nzyA1 ASP 45 HA 0.03 0.02 0.83 -0.75 4.63 4.76 1nzyA1 ASP 45 HB2 0.05 0.14 0.04 -0.04 2.71 2.90 1nzyA1 ASP 45 HB3 0.05 0.07 0.16 -0.04 2.70 2.94 1nzyA1 ASP 46 H 0.03 0.16 0.17 -0.55 8.40 8.22 1nzyA1 ASP 46 HA 0.03 0.19 0.37 -0.75 4.63 4.47 1nzyA1 ASP 46 HB2 0.03 -0.08 0.11 -0.04 2.71 2.73 1nzyA1 ASP 46 HB3 0.03 0.01 0.05 -0.04 2.70 2.74 1nzyA1 SER 47 H 0.03 -0.03 -0.38 -0.55 8.46 7.53 1nzyA1 SER 47 HA 0.03 0.16 0.57 -0.75 4.49 4.49 1nzyA1 SER 47 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 1nzyA1 SER 47 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 1nzyA1 VAL 48 H 0.04 0.70 -0.33 -0.55 8.24 8.09 1nzyA1 VAL 48 HA 0.03 0.03 0.86 -0.75 4.13 4.29 1nzyA1 VAL 48 HB 0.04 0.33 0.21 -0.04 2.12 2.65 1nzyA1 VAL 48 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.78 1nzyA1 VAL 48 HG23 0.05 -0.09 -0.20 -0.04 0.95 0.67 1nzyA1 GLY 49 H 0.02 0.75 0.43 -0.55 8.43 9.07 1nzyA1 GLY 49 HA2 0.02 0.13 0.98 -0.51 4.01 4.63 1nzyA1 GLY 49 HA3 0.02 0.21 0.48 -0.51 4.01 4.22 1nzyA1 ALA 50 H -0.01 0.27 0.32 -0.55 8.40 8.44 1nzyA1 ALA 50 HA -0.01 0.20 0.59 -0.75 4.34 4.37 1nzyA1 ALA 50 HB3 -0.05 0.02 -0.14 -0.04 1.41 1.21 1nzyA1 VAL 51 H -0.02 0.77 0.36 -0.55 8.24 8.80 1nzyA1 VAL 51 HA -0.04 0.20 1.15 -0.75 4.13 4.69 1nzyA1 VAL 51 HB 0.00 0.02 0.09 -0.04 2.12 2.19 1nzyA1 VAL 51 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1nzyA1 VAL 51 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 1nzyA1 MET 52 H -0.09 0.69 0.42 -0.55 8.47 8.94 1nzyA1 MET 52 HA -0.07 0.29 1.23 -0.75 4.52 5.22 1nzyA1 MET 52 HB2 -0.30 0.01 -0.08 -0.04 2.15 1.74 1nzyA1 MET 52 HB3 -0.29 -0.09 0.04 -0.04 2.03 1.64 1nzyA1 MET 52 HG2 -0.08 -0.08 -0.41 -0.04 2.63 2.01 1nzyA1 MET 52 HG3 -0.09 0.14 -0.02 -0.04 2.56 2.55 1nzyA1 MET 52 HE3 -0.27 -0.02 -0.17 -0.04 2.10 1.60 1nzyA1 ILE 53 H 0.05 0.68 0.38 -0.55 8.25 8.81 1nzyA1 ILE 53 HA 0.04 0.33 1.20 -0.75 4.18 4.99 1nzyA1 ILE 53 HB 0.18 -0.01 0.10 -0.04 1.89 2.11 1nzyA1 ILE 53 HG12 0.02 0.00 -0.06 -0.04 1.49 1.41 1nzyA1 ILE 53 HG13 0.04 -0.03 -0.27 -0.04 1.21 0.91 1nzyA1 ILE 53 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.85 1nzyA1 ILE 53 HD13 0.06 0.01 -0.10 -0.04 0.88 0.81 1nzyA1 THR 54 H 0.07 0.70 0.47 -0.55 8.28 8.96 1nzyA1 THR 54 HA 0.54 0.14 0.70 -0.75 4.39 5.02 1nzyA1 THR 54 HB 0.15 -0.03 -0.27 -0.04 4.32 4.13 1nzyA1 THR 54 HG23 0.11 0.01 -0.23 -0.04 1.22 1.07 1nzyA1 GLY 55 H 0.23 0.14 0.27 -0.55 8.43 8.53 1nzyA1 GLY 55 HA2 -0.11 0.09 1.17 -0.51 4.01 4.66 1nzyA1 GLY 55 HA3 -0.07 0.32 0.57 -0.51 4.01 4.32 1nzyA1 ALA 56 H -0.04 0.48 0.33 -0.55 8.40 8.61 1nzyA1 ALA 56 HA 0.03 0.06 0.51 -0.75 4.34 4.19 1nzyA1 ALA 56 HB3 -0.02 -0.04 0.10 -0.04 1.41 1.41 1nzyA1 GLU 57 H 0.03 0.10 0.15 -0.55 8.60 8.34 1nzyA1 GLU 57 HA 0.03 0.03 0.37 -0.75 4.29 3.96 1nzyA1 GLU 57 HB2 -0.00 0.07 -0.03 -0.04 2.09 2.09 1nzyA1 GLU 57 HB3 0.01 -0.03 0.20 -0.04 1.99 2.13 1nzyA1 GLU 57 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 1nzyA1 GLU 57 HG3 -0.01 -0.06 -0.09 -0.04 2.34 2.15 1nzyA1 ASP 58 H 0.01 0.05 0.18 -0.55 8.40 8.09 1nzyA1 ASP 58 HA 0.03 0.45 1.24 -0.75 4.63 5.60 1nzyA1 ASP 58 HB2 0.00 -0.03 0.10 -0.04 2.71 2.74 1nzyA1 ASP 58 HB3 0.00 0.01 0.22 -0.04 2.70 2.90 1nzyA1 ALA 59 H 0.01 0.39 -0.12 -0.55 8.40 8.14 1nzyA1 ALA 59 HA 0.00 -0.02 0.85 -0.75 4.34 4.41 1nzyA1 ALA 59 HB3 -0.01 0.01 -0.14 -0.04 1.41 1.24 1nzyA1 PHE 60 H 0.10 0.32 -0.16 -0.55 8.34 8.05 1nzyA1 PHE 60 HA -0.01 0.05 0.67 -0.75 4.62 4.58 1nzyA1 PHE 60 HB2 -0.07 -0.22 -0.09 -0.04 3.15 2.74 1nzyA1 PHE 60 HB3 -0.07 0.16 -0.19 -0.04 3.06 2.92 1nzyA1 PHE 60 HD2 0.03 -0.08 0.05 -0.04 7.28 7.23 1nzyA1 PHE 60 HE2 0.07 0.14 -0.15 -0.04 7.38 7.40 1nzyA1 PHE 60 HZ 0.07 0.04 -0.19 -0.04 7.32 7.20 1nzyA1 CYS 61 H 0.11 0.51 0.24 -0.55 8.50 8.81 1nzyA1 CYS 61 HA -0.13 0.31 0.58 -0.75 4.58 4.59 1nzyA1 CYS 61 HB2 -0.52 0.18 -0.11 -0.04 2.97 2.48 1nzyA1 CYS 61 HB3 -0.12 -0.11 0.06 -0.04 2.97 2.76 1nzyA1 ALA 62 H -0.01 0.43 -0.24 -0.55 8.40 8.03 1nzyA1 ALA 62 HA -0.00 0.00 0.58 -0.75 4.34 4.17 1nzyA1 ALA 62 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1nzyA1 GLY 63 H 0.10 0.06 -0.38 -0.55 8.43 7.67 1nzyA1 GLY 63 HA2 0.16 -0.12 0.34 -0.51 4.01 3.88 1nzyA1 GLY 63 HA3 -0.07 0.08 0.63 -0.51 4.01 4.13 1nzyA1 PHE 64 H 0.06 0.03 0.21 -0.55 8.34 8.08 1nzyA1 PHE 64 HA 0.54 0.06 0.39 -0.75 4.62 4.86 1nzyA1 PHE 64 HB2 -0.08 -0.04 0.14 -0.04 3.15 3.13 1nzyA1 PHE 64 HB3 0.04 0.04 -0.01 -0.04 3.06 3.09 1nzyA1 PHE 64 HD2 0.01 -0.06 -0.37 -0.04 7.28 6.81 1nzyA1 PHE 64 HE2 -0.06 0.03 -0.11 -0.04 7.38 7.19 1nzyA1 PHE 64 HZ -0.63 0.01 -0.10 -0.04 7.32 6.56 1nzyA1 TYR 65 H -0.23 0.22 0.08 -0.55 8.29 7.81 1nzyA1 TYR 65 HA 0.04 0.16 0.63 -0.75 4.56 4.62 1nzyA1 TYR 65 HB2 -0.08 0.05 -0.53 -0.04 3.06 2.46 1nzyA1 TYR 65 HB3 -0.13 -0.06 0.07 -0.04 2.98 2.82 1nzyA1 TYR 65 HD2 -0.03 -0.01 -0.00 -0.04 7.15 7.06 1nzyA1 TYR 65 HE2 -0.08 0.06 -0.04 -0.04 6.85 6.75 1nzyA1 LEU 66 H 0.21 0.44 0.05 -0.55 8.37 8.52 1nzyA1 LEU 66 HA 0.24 0.07 0.33 -0.75 4.35 4.23 1nzyA1 LEU 66 HB2 0.02 0.02 0.01 -0.04 1.64 1.64 1nzyA1 LEU 66 HB3 0.04 0.05 0.04 -0.04 1.64 1.72 1nzyA1 LEU 66 HG 0.21 0.18 -0.03 -0.04 1.64 1.96 1nzyA1 LEU 66 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 1nzyA1 LEU 66 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1nzyA1 ARG 67 H -0.54 0.07 -0.26 -0.55 8.46 7.17 1nzyA1 ARG 67 HA -0.23 0.20 0.60 -0.75 4.34 4.16 1nzyA1 ARG 67 HB2 -0.82 -0.05 0.01 -0.04 1.90 1.01 1nzyA1 ARG 67 HB3 -0.32 0.04 0.08 -0.04 1.80 1.56 1nzyA1 ARG 67 HG2 -0.19 0.06 0.01 -0.04 1.67 1.50 1nzyA1 ARG 67 HG3 -0.23 -0.06 -0.06 -0.04 1.67 1.28 1nzyA1 ARG 67 HD2 -0.82 -0.03 -0.00 -0.04 3.22 2.32 1nzyA1 ARG 67 HD3 -0.44 0.01 -0.00 -0.04 3.22 2.74 1nzyA1 GLU 68 H -0.45 0.32 -0.41 -0.55 8.60 7.52 1nzyA1 GLU 68 HA -0.24 0.32 1.07 -0.75 4.29 4.68 1nzyA1 GLU 68 HB2 -0.10 -0.01 0.15 -0.04 2.09 2.10 1nzyA1 GLU 68 HB3 -0.23 -0.04 -0.07 -0.04 1.99 1.60 1nzyA1 GLU 68 HG2 -0.18 0.23 0.08 -0.04 2.34 2.42 1nzyA1 GLU 68 HG3 -0.07 0.04 -0.03 -0.04 2.34 2.24 1nzyA1 ILE 69 H -0.21 0.26 -0.38 -0.55 8.25 7.36 1nzyA1 ILE 69 HA -0.67 0.09 0.60 -0.75 4.18 3.44 1nzyA1 ILE 69 HB -0.04 0.09 0.09 -0.04 1.89 1.99 1nzyA1 ILE 69 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.40 1nzyA1 ILE 69 HG13 0.07 -0.09 -0.01 -0.04 1.21 1.14 1nzyA1 ILE 69 HG23 0.11 0.04 -0.09 -0.04 0.93 0.95 1nzyA1 ILE 69 HD13 0.14 0.01 0.01 -0.04 0.88 0.99 1nzyA1 PRO 70 HA -0.05 0.06 0.40 -0.51 4.44 4.33 1nzyA1 PRO 70 HB2 0.03 -0.10 -0.14 -0.04 2.28 2.03 1nzyA1 PRO 70 HB3 0.00 -0.01 0.02 -0.04 2.02 2.00 1nzyA1 PRO 70 HG2 0.07 0.12 0.08 -0.04 2.03 2.26 1nzyA1 PRO 70 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 1nzyA1 PRO 70 HD2 -0.09 0.06 0.26 -0.04 3.68 3.87 1nzyA1 PRO 70 HD3 -0.37 0.40 0.32 -0.04 3.65 3.96 1nzyA1 LEU 71 H -0.02 0.11 0.17 -0.55 8.37 8.08 1nzyA1 LEU 71 HA 0.01 0.27 1.02 -0.75 4.35 4.90 1nzyA1 LEU 71 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 1nzyA1 LEU 71 HB3 -0.00 -0.00 0.14 -0.04 1.64 1.73 1nzyA1 LEU 71 HG -0.03 0.14 -0.16 -0.04 1.64 1.56 1nzyA1 LEU 71 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1nzyA1 LEU 71 HD23 0.00 0.05 -0.16 -0.04 0.89 0.74 1nzyA1 ASP 72 H 0.00 0.07 0.03 -0.55 8.40 7.95 1nzyA1 ASP 72 HA 0.01 0.23 0.83 -0.75 4.63 4.94 1nzyA1 ASP 72 HB2 0.01 0.05 0.23 -0.04 2.71 2.95 1nzyA1 ASP 72 HB3 0.00 0.05 0.06 -0.04 2.70 2.77 1nzyA1 LYS 73 H 0.02 0.12 -0.33 -0.55 8.42 7.68 1nzyA1 LYS 73 HA 0.02 0.25 0.66 -0.75 4.32 4.49 1nzyA1 LYS 73 HB2 0.04 -0.04 0.01 -0.04 1.87 1.84 1nzyA1 LYS 73 HB3 0.03 -0.00 0.19 -0.04 1.79 1.97 1nzyA1 LYS 73 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 1nzyA1 LYS 73 HG3 0.02 0.12 -0.79 -0.04 1.46 0.77 1nzyA1 LYS 73 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.54 1nzyA1 LYS 73 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1nzyA1 LYS 73 HE2 0.02 0.05 -0.02 -0.04 2.99 2.99 1nzyA1 LYS 73 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1nzyA1 GLY 74 H 0.02 0.15 -0.04 -0.55 8.43 8.01 1nzyA1 GLY 74 HA2 0.02 0.15 0.34 -0.51 4.01 4.00 1nzyA1 GLY 74 HA3 0.02 0.08 0.43 -0.51 4.01 4.03 1nzyA1 VAL 75 H 0.02 0.22 0.20 -0.55 8.24 8.13 1nzyA1 VAL 75 HA 0.03 0.12 0.46 -0.75 4.13 3.99 1nzyA1 VAL 75 HB 0.01 0.02 0.13 -0.04 2.12 2.23 1nzyA1 VAL 75 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 1nzyA1 VAL 75 HG23 0.00 0.02 0.08 -0.04 0.95 1.02 1nzyA1 ALA 76 H 0.03 0.10 -0.17 -0.55 8.40 7.81 1nzyA1 ALA 76 HA 0.04 0.08 0.44 -0.75 4.34 4.15 1nzyA1 ALA 76 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 1nzyA1 GLY 77 H 0.05 0.44 -0.30 -0.55 8.43 8.07 1nzyA1 GLY 77 HA2 0.08 0.02 0.34 -0.51 4.01 3.94 1nzyA1 GLY 77 HA3 0.06 -0.02 0.14 -0.51 4.01 3.68 1nzyA1 VAL 78 H 0.08 0.40 -0.33 -0.55 8.24 7.84 1nzyA1 VAL 78 HA 0.21 0.08 0.48 -0.75 4.13 4.15 1nzyA1 VAL 78 HB 0.07 0.03 0.19 -0.04 2.12 2.37 1nzyA1 VAL 78 HG13 0.14 -0.01 -0.09 -0.04 0.97 0.97 1nzyA1 VAL 78 HG23 0.08 0.04 -0.01 -0.04 0.95 1.01 1nzyA1 ARG 79 H 0.10 0.77 0.03 -0.55 8.46 8.81 1nzyA1 ARG 79 HA 0.13 -0.02 0.38 -0.75 4.34 4.08 1nzyA1 ARG 79 HB2 0.06 0.17 0.26 -0.04 1.90 2.35 1nzyA1 ARG 79 HB3 0.07 -0.01 -0.03 -0.04 1.80 1.79 1nzyA1 ARG 79 HG2 0.03 -0.03 0.05 -0.04 1.67 1.67 1nzyA1 ARG 79 HG3 0.01 -0.01 0.07 -0.04 1.67 1.70 1nzyA1 ARG 79 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 1nzyA1 ARG 79 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.15 1nzyA1 ASP 80 H 0.12 0.67 -0.20 -0.55 8.40 8.45 1nzyA1 ASP 80 HA 0.10 0.01 0.42 -0.75 4.63 4.41 1nzyA1 ASP 80 HB2 0.11 0.06 0.12 -0.04 2.71 2.96 1nzyA1 ASP 80 HB3 0.10 -0.05 0.02 -0.04 2.70 2.72 1nzyA1 HIS 81 H 0.27 0.56 -0.13 -0.55 8.41 8.56 1nzyA1 HIS 81 HA 0.11 -0.00 0.56 -0.75 4.63 4.53 1nzyA1 HIS 81 HB2 0.08 0.03 0.23 -0.04 3.26 3.56 1nzyA1 HIS 81 HB3 0.13 0.15 0.29 -0.04 3.20 3.73 1nzyA1 HIS 81 HD2 0.04 -0.01 0.11 -0.04 6.97 7.06 1nzyA1 HIS 81 HE1 -0.07 -0.04 -0.09 -0.04 7.75 7.49 1nzyA1 PHE 82 H 0.45 0.65 -0.06 -0.55 8.34 8.84 1nzyA1 PHE 82 HA 0.24 -0.05 0.38 -0.75 4.62 4.43 1nzyA1 PHE 82 HB2 0.09 0.13 0.12 -0.04 3.15 3.45 1nzyA1 PHE 82 HB3 0.08 -0.04 -0.02 -0.04 3.06 3.04 1nzyA1 PHE 82 HD2 0.06 0.11 0.01 -0.04 7.28 7.42 1nzyA1 PHE 82 HE2 -0.40 -0.01 -0.03 -0.04 7.38 6.90 1nzyA1 PHE 82 HZ -0.47 0.02 -0.05 -0.04 7.32 6.78 1nzyA1 ARG 83 H 0.18 0.52 -0.23 -0.55 8.46 8.37 1nzyA1 ARG 83 HA 0.11 0.01 0.42 -0.75 4.34 4.13 1nzyA1 ARG 83 HB2 0.08 0.12 0.17 -0.04 1.90 2.22 1nzyA1 ARG 83 HB3 0.04 -0.05 -0.01 -0.04 1.80 1.74 1nzyA1 ARG 83 HG2 0.07 -0.06 0.05 -0.04 1.67 1.69 1nzyA1 ARG 83 HG3 0.09 0.19 0.04 -0.04 1.67 1.95 1nzyA1 ARG 83 HD2 0.04 -0.00 0.00 -0.04 3.22 3.22 1nzyA1 ARG 83 HD3 0.03 -0.02 0.01 -0.04 3.22 3.19 1nzyA1 ILE 84 H 0.06 0.49 -0.12 -0.55 8.25 8.13 1nzyA1 ILE 84 HA 0.04 0.04 0.50 -0.75 4.18 4.01 1nzyA1 ILE 84 HB -0.01 0.17 0.29 -0.04 1.89 2.30 1nzyA1 ILE 84 HG12 0.12 -0.04 0.06 -0.04 1.49 1.59 1nzyA1 ILE 84 HG13 0.08 0.10 0.12 -0.04 1.21 1.47 1nzyA1 ILE 84 HG23 0.26 -0.03 -0.07 -0.04 0.93 1.05 1nzyA1 ILE 84 HD13 0.11 -0.01 0.02 -0.04 0.88 0.95 1nzyA1 ALA 85 H -0.08 0.76 0.08 -0.55 8.40 8.62 1nzyA1 ALA 85 HA 0.17 -0.03 0.45 -0.75 4.34 4.17 1nzyA1 ALA 85 HB3 -0.06 -0.00 0.09 -0.04 1.41 1.40 1nzyA1 ALA 86 H 0.22 0.68 -0.31 -0.55 8.40 8.45 1nzyA1 ALA 86 HA 0.47 -0.08 0.43 -0.75 4.34 4.41 1nzyA1 ALA 86 HB3 0.24 0.01 0.12 -0.04 1.41 1.74 1nzyA1 LEU 87 H -0.02 0.46 -0.24 -0.55 8.37 8.03 1nzyA1 LEU 87 HA -0.13 0.02 0.47 -0.75 4.35 3.95 1nzyA1 LEU 87 HB2 -0.28 0.03 0.16 -0.04 1.64 1.51 1nzyA1 LEU 87 HB3 -0.54 0.18 0.29 -0.04 1.64 1.53 1nzyA1 LEU 87 HG -1.47 -0.02 -0.37 -0.04 1.64 -0.26 1nzyA1 LEU 87 HD13 -0.36 -0.01 0.04 -0.04 0.93 0.56 1nzyA1 LEU 87 HD23 -0.90 -0.00 0.01 -0.04 0.89 -0.05 1nzyA1 TRP 88 H -0.22 0.51 -0.04 -0.55 7.97 7.67 1nzyA1 TRP 88 HA -0.03 0.07 0.45 -0.75 4.62 4.37 1nzyA1 TRP 88 HB2 -0.14 0.01 0.09 -0.04 3.23 3.14 1nzyA1 TRP 88 HB3 -0.14 -0.05 -0.00 -0.04 3.23 2.99 1nzyA1 TRP 88 HD1 -0.06 0.03 -0.06 -0.04 7.22 7.09 1nzyA1 TRP 88 HE1 -0.02 -0.03 0.01 -0.04 10.20 10.11 1nzyA1 TRP 88 HE3 -0.05 -0.02 -0.01 -0.04 7.59 7.46 1nzyA1 TRP 88 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 1nzyA1 TRP 88 HZ3 -0.02 0.03 -0.02 -0.04 7.13 7.08 1nzyA1 TRP 88 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 1nzyA1 TRP 89 H 0.31 0.76 -0.05 -0.55 7.97 8.45 1nzyA1 TRP 89 HA -0.04 0.02 0.40 -0.75 4.62 4.25 1nzyA1 TRP 89 HB2 -0.04 0.11 0.15 -0.04 3.23 3.42 1nzyA1 TRP 89 HB3 -0.42 -0.09 -0.09 -0.04 3.23 2.59 1nzyA1 TRP 89 HD1 0.05 0.09 -0.15 -0.04 7.22 7.17 1nzyA1 TRP 89 HE1 -0.39 -0.07 -0.01 -0.04 10.20 9.69 1nzyA1 TRP 89 HE3 -0.07 0.03 0.04 -0.04 7.59 7.54 1nzyA1 TRP 89 HZ2 -0.05 0.04 -0.49 -0.04 7.44 6.90 1nzyA1 TRP 89 HZ3 0.02 0.19 -0.05 -0.04 7.13 7.25 1nzyA1 TRP 89 HH2 -0.03 -0.03 -0.19 -0.04 7.19 6.89 1nzyA1 HIS 90 H 0.17 0.52 -0.22 -0.55 8.41 8.34 1nzyA1 HIS 90 HA -0.12 -0.03 0.67 -0.75 4.63 4.40 1nzyA1 HIS 90 HB2 -0.14 0.17 0.14 -0.04 3.26 3.38 1nzyA1 HIS 90 HB3 -0.45 -0.01 0.07 -0.04 3.20 2.77 1nzyA1 HIS 90 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 1nzyA1 HIS 90 HE1 0.11 0.01 0.06 -0.04 7.75 7.89 1nzyA1 GLN 91 H -0.05 0.56 -0.05 -0.55 8.47 8.39 1nzyA1 GLN 91 HA -0.03 0.06 0.43 -0.75 4.36 4.06 1nzyA1 GLN 91 HB2 0.10 0.05 0.16 -0.04 2.15 2.42 1nzyA1 GLN 91 HB3 0.09 -0.02 0.02 -0.04 2.02 2.07 1nzyA1 GLN 91 HG2 -0.22 0.22 0.08 -0.04 2.40 2.43 1nzyA1 GLN 91 HG3 -0.23 -0.05 -0.01 -0.04 2.39 2.05 1nzyA1 GLN 91 HE21 0.05 0.01 -0.01 -0.04 6.97 6.99 1nzyA1 GLN 91 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 1nzyA1 MET 92 H 0.02 0.40 -0.35 -0.55 8.47 7.99 1nzyA1 MET 92 HA 0.01 0.03 0.37 -0.75 4.52 4.19 1nzyA1 MET 92 HB2 -0.06 0.04 0.08 -0.04 2.15 2.17 1nzyA1 MET 92 HB3 -0.05 0.11 0.16 -0.04 2.03 2.20 1nzyA1 MET 92 HG2 -0.00 0.03 -0.39 -0.04 2.63 2.23 1nzyA1 MET 92 HG3 -0.05 -0.02 -0.09 -0.04 2.56 2.36 1nzyA1 MET 92 HE3 -0.21 -0.01 -0.01 -0.04 2.10 1.83 1nzyA1 ILE 93 H 0.01 0.48 0.00 -0.55 8.25 8.19 1nzyA1 ILE 93 HA 0.09 0.06 0.38 -0.75 4.18 3.96 1nzyA1 ILE 93 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 1nzyA1 ILE 93 HG12 0.21 0.13 0.10 -0.04 1.49 1.89 1nzyA1 ILE 93 HG13 0.09 -0.23 -0.04 -0.04 1.21 1.00 1nzyA1 ILE 93 HG23 0.14 0.00 -0.28 -0.04 0.93 0.75 1nzyA1 ILE 93 HD13 0.23 0.04 -0.13 -0.04 0.88 0.98 1nzyA1 HIS 94 H -0.07 0.63 -0.17 -0.55 8.41 8.26 1nzyA1 HIS 94 HA -0.06 0.03 0.38 -0.75 4.63 4.23 1nzyA1 HIS 94 HB2 0.01 0.13 0.09 -0.04 3.26 3.45 1nzyA1 HIS 94 HB3 -0.04 -0.03 -0.03 -0.04 3.20 3.06 1nzyA1 HIS 94 HD2 -0.02 -0.05 -0.04 -0.04 6.97 6.82 1nzyA1 HIS 94 HE1 -0.01 -0.05 -0.07 -0.04 7.75 7.58 1nzyA1 LYS 95 H 0.08 0.38 -0.34 -0.55 8.42 7.98 1nzyA1 LYS 95 HA 0.04 -0.01 0.38 -0.75 4.32 3.97 1nzyA1 LYS 95 HB2 0.05 0.05 0.11 -0.04 1.87 2.04 1nzyA1 LYS 95 HB3 0.03 0.05 0.10 -0.04 1.79 1.93 1nzyA1 LYS 95 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.40 1nzyA1 LYS 95 HG3 0.02 0.01 -0.11 -0.04 1.46 1.35 1nzyA1 LYS 95 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 1nzyA1 LYS 95 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.60 1nzyA1 LYS 95 HE2 0.02 -0.03 -0.20 -0.04 2.99 2.74 1nzyA1 LYS 95 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.87 1nzyA1 ILE 96 H 0.05 0.46 -0.20 -0.55 8.25 8.01 1nzyA1 ILE 96 HA 0.04 -0.01 0.36 -0.75 4.18 3.82 1nzyA1 ILE 96 HB 0.07 0.11 0.08 -0.04 1.89 2.11 1nzyA1 ILE 96 HG12 0.05 -0.05 -0.05 -0.04 1.49 1.40 1nzyA1 ILE 96 HG13 0.04 0.10 0.00 -0.04 1.21 1.31 1nzyA1 ILE 96 HG23 0.08 0.04 -0.34 -0.04 0.93 0.67 1nzyA1 ILE 96 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.83 1nzyA1 ILE 97 H 0.02 0.30 -0.29 -0.55 8.25 7.73 1nzyA1 ILE 97 HA -0.03 0.19 0.59 -0.75 4.18 4.17 1nzyA1 ILE 97 HB -0.10 0.01 0.15 -0.04 1.89 1.92 1nzyA1 ILE 97 HG12 0.03 0.13 0.08 -0.04 1.49 1.70 1nzyA1 ILE 97 HG13 0.05 -0.02 0.03 -0.04 1.21 1.22 1nzyA1 ILE 97 HG23 -0.60 -0.03 -0.12 -0.04 0.93 0.14 1nzyA1 ILE 97 HD13 0.01 -0.06 -0.03 -0.04 0.88 0.77 1nzyA1 ARG 98 H -0.02 0.38 -0.05 -0.55 8.46 8.21 1nzyA1 ARG 98 HA -0.06 0.16 0.79 -0.75 4.34 4.48 1nzyA1 ARG 98 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.80 1nzyA1 ARG 98 HB3 -0.03 -0.09 0.00 -0.04 1.80 1.65 1nzyA1 ARG 98 HG2 -0.08 0.15 -0.01 -0.04 1.67 1.69 1nzyA1 ARG 98 HG3 -0.06 -0.12 -0.06 -0.04 1.67 1.39 1nzyA1 ARG 98 HD2 -0.07 -0.04 -0.01 -0.04 3.22 3.06 1nzyA1 ARG 98 HD3 -0.13 0.13 -0.15 -0.04 3.22 3.02 1nzyA1 VAL 99 H 0.01 0.48 -0.16 -0.55 8.24 8.03 1nzyA1 VAL 99 HA 0.02 -0.11 0.41 -0.75 4.13 3.69 1nzyA1 VAL 99 HB 0.02 0.06 0.09 -0.04 2.12 2.25 1nzyA1 VAL 99 HG13 0.03 0.05 -0.01 -0.04 0.97 0.99 1nzyA1 VAL 99 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 1nzyA1 LYS 100 H 0.02 0.05 0.12 -0.55 8.42 8.05 1nzyA1 LYS 100 HA 0.02 0.14 0.59 -0.75 4.32 4.32 1nzyA1 LYS 100 HB2 0.02 -0.02 0.20 -0.04 1.87 2.03 1nzyA1 LYS 100 HB3 0.03 -0.02 0.21 -0.04 1.79 1.96 1nzyA1 LYS 100 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 1nzyA1 LYS 100 HG3 0.01 0.11 0.03 -0.04 1.46 1.56 1nzyA1 LYS 100 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1nzyA1 LYS 100 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1nzyA1 LYS 100 HE2 0.00 0.06 0.01 -0.04 2.99 3.02 1nzyA1 LYS 100 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 1nzyA1 ARG 101 H 0.03 0.72 -0.43 -0.55 8.46 8.23 1nzyA1 ARG 101 HA 0.02 0.17 0.56 -0.75 4.34 4.33 1nzyA1 ARG 101 HB2 0.02 -0.11 -0.28 -0.04 1.90 1.49 1nzyA1 ARG 101 HB3 0.01 0.06 -0.18 -0.04 1.80 1.65 1nzyA1 ARG 101 HG2 0.03 -0.12 -0.52 -0.04 1.67 1.01 1nzyA1 ARG 101 HG3 0.02 -0.11 -0.40 -0.04 1.67 1.14 1nzyA1 ARG 101 HD2 0.02 -0.01 -0.27 -0.04 3.22 2.91 1nzyA1 ARG 101 HD3 0.03 0.16 0.16 -0.04 3.22 3.52 1nzyA1 PRO 102 HA 0.04 0.10 0.55 -0.51 4.44 4.63 1nzyA1 PRO 102 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 1nzyA1 PRO 102 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1nzyA1 PRO 102 HG2 -0.00 -0.07 0.16 -0.04 2.03 2.07 1nzyA1 PRO 102 HG3 0.00 0.13 0.07 -0.04 2.03 2.18 1nzyA1 PRO 102 HD2 0.01 0.27 0.25 -0.04 3.68 4.16 1nzyA1 PRO 102 HD3 0.01 0.06 0.13 -0.04 3.65 3.80 1nzyA1 VAL 103 H 0.04 0.17 0.25 -0.55 8.24 8.16 1nzyA1 VAL 103 HA 0.01 0.24 1.04 -0.75 4.13 4.66 1nzyA1 VAL 103 HB 0.05 -0.07 0.23 -0.04 2.12 2.29 1nzyA1 VAL 103 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.72 1nzyA1 VAL 103 HG23 0.03 0.06 -0.09 -0.04 0.95 0.91 1nzyA1 LEU 104 H -0.02 0.68 0.35 -0.55 8.37 8.84 1nzyA1 LEU 104 HA 0.01 0.20 0.97 -0.75 4.35 4.78 1nzyA1 LEU 104 HB2 -0.03 0.03 -0.06 -0.04 1.64 1.54 1nzyA1 LEU 104 HB3 -0.07 -0.01 0.15 -0.04 1.64 1.68 1nzyA1 LEU 104 HG -0.01 -0.06 -0.62 -0.04 1.64 0.91 1nzyA1 LEU 104 HD13 0.02 0.03 -0.27 -0.04 0.93 0.67 1nzyA1 LEU 104 HD23 -0.11 -0.02 -0.16 -0.04 0.89 0.56 1nzyA1 ALA 105 H 0.03 0.95 0.42 -0.55 8.40 9.25 1nzyA1 ALA 105 HA 0.11 0.14 0.89 -0.75 4.34 4.72 1nzyA1 ALA 105 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1nzyA1 ALA 106 H 0.14 0.75 0.27 -0.55 8.40 9.01 1nzyA1 ALA 106 HA 0.28 0.15 0.75 -0.75 4.34 4.77 1nzyA1 ALA 106 HB3 0.07 -0.01 0.02 -0.04 1.41 1.45 1nzyA1 ILE 107 H 0.07 0.69 0.14 -0.55 8.25 8.60 1nzyA1 ILE 107 HA -0.41 -0.00 0.61 -0.75 4.18 3.62 1nzyA1 ILE 107 HB -0.13 0.03 0.20 -0.04 1.89 1.95 1nzyA1 ILE 107 HG12 -0.91 -0.04 -0.05 -0.04 1.49 0.45 1nzyA1 ILE 107 HG13 -0.40 -0.05 -0.22 -0.04 1.21 0.50 1nzyA1 ILE 107 HG23 -0.48 -0.04 -0.03 -0.04 0.93 0.35 1nzyA1 ILE 107 HD13 0.05 0.03 -0.05 -0.04 0.88 0.87 1nzyA1 ASN 108 H 0.19 0.31 0.21 -0.55 8.53 8.69 1nzyA1 ASN 108 HA -0.49 -0.02 0.56 -0.75 4.76 4.05 1nzyA1 ASN 108 HB2 0.12 0.01 0.11 -0.04 2.88 3.08 1nzyA1 ASN 108 HB3 0.35 0.01 0.01 -0.04 2.79 3.12 1nzyA1 ASN 108 HD21 0.09 0.19 -0.53 -0.04 7.03 6.74 1nzyA1 ASN 108 HD22 0.09 0.22 -0.18 -0.04 7.74 7.83 1nzyA1 GLY 109 H -0.11 0.21 -0.37 -0.55 8.43 7.61 1nzyA1 GLY 109 HA2 -0.11 0.14 0.20 -0.51 4.01 3.73 1nzyA1 GLY 109 HA3 -0.03 0.21 0.30 -0.51 4.01 3.98 1nzyA1 VAL 110 H -0.06 0.24 0.23 -0.55 8.24 8.10 1nzyA1 VAL 110 HA -0.24 0.20 0.60 -0.75 4.13 3.94 1nzyA1 VAL 110 HB -0.08 0.07 0.10 -0.04 2.12 2.17 1nzyA1 VAL 110 HG13 -0.02 -0.01 0.00 -0.04 0.97 0.90 1nzyA1 VAL 110 HG23 -0.09 0.01 -0.22 -0.04 0.95 0.60 1nzyA1 ALA 111 H -0.25 0.67 0.37 -0.55 8.40 8.64 1nzyA1 ALA 111 HA 0.17 0.16 0.80 -0.75 4.34 4.72 1nzyA1 ALA 111 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 1nzyA1 ALA 112 H 0.02 0.65 0.28 -0.55 8.40 8.81 1nzyA1 ALA 112 HA -0.06 0.43 1.17 -0.75 4.34 5.13 1nzyA1 ALA 112 HB3 -0.08 0.00 -0.08 -0.04 1.41 1.21 1nzyA1 GLY 113 H -0.29 0.60 0.30 -0.55 8.43 8.49 1nzyA1 GLY 113 HA2 -1.79 0.21 0.54 -0.51 4.01 2.46 1nzyA1 GLY 113 HA3 -0.98 -0.04 0.50 -0.51 4.01 2.99 1nzyA1 GLY 114 H -0.58 0.06 0.31 -0.55 8.43 7.67 1nzyA1 GLY 114 HA2 -0.21 0.08 0.37 -0.51 4.01 3.74 1nzyA1 GLY 114 HA3 -1.02 0.04 0.35 -0.51 4.01 2.86 1nzyA1 GLY 115 H 0.01 0.62 -0.29 -0.55 8.43 8.22 1nzyA1 GLY 115 HA2 0.26 0.05 0.40 -0.51 4.01 4.22 1nzyA1 GLY 115 HA3 0.17 0.29 0.31 -0.51 4.01 4.28 1nzyA1 LEU 116 H 0.09 0.19 -0.65 -0.55 8.37 7.46 1nzyA1 LEU 116 HA 0.25 0.08 0.38 -0.75 4.35 4.31 1nzyA1 LEU 116 HB2 0.17 0.05 -0.09 -0.04 1.64 1.74 1nzyA1 LEU 116 HB3 0.16 0.15 0.01 -0.04 1.64 1.92 1nzyA1 LEU 116 HG 0.21 0.03 -0.35 -0.04 1.64 1.49 1nzyA1 LEU 116 HD13 0.19 0.00 -0.06 -0.04 0.93 1.02 1nzyA1 LEU 116 HD23 0.23 -0.03 -0.17 -0.04 0.89 0.89 1nzyA1 GLY 117 H 0.23 0.31 -0.26 -0.55 8.43 8.15 1nzyA1 GLY 117 HA2 0.22 0.02 0.32 -0.51 4.01 4.06 1nzyA1 GLY 117 HA3 0.25 -0.01 0.32 -0.51 4.01 4.06 1nzyA1 ILE 118 H 0.29 0.49 -0.21 -0.55 8.25 8.28 1nzyA1 ILE 118 HA 0.22 0.03 0.35 -0.75 4.18 4.02 1nzyA1 ILE 118 HB 0.41 0.09 0.13 -0.04 1.89 2.48 1nzyA1 ILE 118 HG12 0.21 -0.00 -0.01 -0.04 1.49 1.64 1nzyA1 ILE 118 HG13 0.43 0.12 0.07 -0.04 1.21 1.79 1nzyA1 ILE 118 HG23 0.28 0.00 -0.18 -0.04 0.93 0.99 1nzyA1 ILE 118 HD13 0.08 -0.04 -0.06 -0.04 0.88 0.82 1nzyA1 SER 119 H 0.27 0.31 -0.28 -0.55 8.46 8.21 1nzyA1 SER 119 HA 0.09 -0.01 0.32 -0.75 4.49 4.13 1nzyA1 SER 119 HB2 0.13 0.00 0.02 -0.04 3.95 4.06 1nzyA1 SER 119 HB3 0.04 0.00 0.02 -0.04 3.93 3.95 1nzyA1 LEU 120 H 0.14 0.45 -0.25 -0.55 8.37 8.17 1nzyA1 LEU 120 HA 0.04 0.16 0.48 -0.75 4.35 4.27 1nzyA1 LEU 120 HB2 0.11 0.04 -0.02 -0.04 1.64 1.72 1nzyA1 LEU 120 HB3 0.04 -0.05 -0.11 -0.04 1.64 1.48 1nzyA1 LEU 120 HG 0.11 0.23 -0.03 -0.04 1.64 1.91 1nzyA1 LEU 120 HD13 0.10 -0.08 -0.15 -0.04 0.93 0.76 1nzyA1 LEU 120 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 1nzyA1 ALA 121 H 0.14 0.35 -0.19 -0.55 8.40 8.15 1nzyA1 ALA 121 HA 0.16 0.02 0.50 -0.75 4.34 4.26 1nzyA1 ALA 121 HB3 0.13 -0.04 0.05 -0.04 1.41 1.51 1nzyA1 SER 122 H 0.10 0.23 -0.31 -0.55 8.46 7.93 1nzyA1 SER 122 HA 0.08 -0.01 0.37 -0.75 4.49 4.18 1nzyA1 SER 122 HB2 0.06 0.14 0.01 -0.04 3.95 4.12 1nzyA1 SER 122 HB3 0.06 -0.01 -0.01 -0.04 3.93 3.92 1nzyA1 ASP 123 H 0.06 0.19 0.35 -0.55 8.40 8.45 1nzyA1 ASP 123 HA 0.07 0.19 0.64 -0.75 4.63 4.77 1nzyA1 ASP 123 HB2 0.05 -0.05 0.19 -0.04 2.71 2.86 1nzyA1 ASP 123 HB3 0.06 -0.02 0.10 -0.04 2.70 2.80 1nzyA1 MET 124 H 0.03 0.40 0.28 -0.55 8.47 8.64 1nzyA1 MET 124 HA 0.01 0.25 0.84 -0.75 4.52 4.86 1nzyA1 MET 124 HB2 0.01 -0.07 0.00 -0.04 2.15 2.05 1nzyA1 MET 124 HB3 0.02 -0.06 -0.03 -0.04 2.03 1.92 1nzyA1 MET 124 HG2 0.01 0.12 0.03 -0.04 2.63 2.74 1nzyA1 MET 124 HG3 0.02 -0.02 -0.32 -0.04 2.56 2.20 1nzyA1 MET 124 HE3 0.02 -0.02 -0.10 -0.04 2.10 1.97 1nzyA1 ALA 125 H 0.02 0.25 0.17 -0.55 8.40 8.30 1nzyA1 ALA 125 HA 0.04 0.23 1.04 -0.75 4.34 4.90 1nzyA1 ALA 125 HB3 0.01 0.07 0.06 -0.04 1.41 1.51 1nzyA1 ILE 126 H 0.11 0.64 0.40 -0.55 8.25 8.85 1nzyA1 ILE 126 HA 0.12 0.09 0.85 -0.75 4.18 4.49 1nzyA1 ILE 126 HB 0.45 -0.00 -0.01 -0.04 1.89 2.29 1nzyA1 ILE 126 HG12 0.13 0.05 -0.06 -0.04 1.49 1.57 1nzyA1 ILE 126 HG13 0.40 -0.08 -0.12 -0.04 1.21 1.37 1nzyA1 ILE 126 HG23 0.16 -0.03 -0.18 -0.04 0.93 0.84 1nzyA1 ILE 126 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.68 1nzyA1 CYS 127 H 0.12 0.51 0.36 -0.55 8.50 8.95 1nzyA1 CYS 127 HA -0.22 0.20 1.00 -0.75 4.58 4.81 1nzyA1 CYS 127 HB2 -0.20 0.06 0.21 -0.04 2.97 3.00 1nzyA1 CYS 127 HB3 0.05 -0.01 -0.14 -0.04 2.97 2.83 1nzyA1 ALA 128 H -0.78 0.53 0.31 -0.55 8.40 7.91 1nzyA1 ALA 128 HA -0.21 0.24 0.70 -0.75 4.34 4.32 1nzyA1 ALA 128 HB3 -0.42 -0.02 0.09 -0.04 1.41 1.02 1nzyA1 ASP 129 H -0.03 0.37 0.25 -0.55 8.40 8.44 1nzyA1 ASP 129 HA -0.03 0.14 0.43 -0.75 4.63 4.41 1nzyA1 ASP 129 HB2 -0.01 0.07 0.09 -0.04 2.71 2.83 1nzyA1 ASP 129 HB3 -0.00 -0.01 -0.09 -0.04 2.70 2.56 1nzyA1 SER 130 H -0.08 -0.03 -0.36 -0.55 8.46 7.45 1nzyA1 SER 130 HA -0.01 0.19 0.67 -0.75 4.49 4.58 1nzyA1 SER 130 HB2 -0.03 0.06 0.11 -0.04 3.95 4.05 1nzyA1 SER 130 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.90 1nzyA1 ALA 131 H -0.13 0.44 -0.40 -0.55 8.40 7.76 1nzyA1 ALA 131 HA -0.20 -0.09 0.30 -0.75 4.34 3.60 1nzyA1 ALA 131 HB3 -0.33 0.02 0.00 -0.04 1.41 1.06 1nzyA1 LYS 132 H -0.50 0.31 -0.00 -0.55 8.42 7.67 1nzyA1 LYS 132 HA -0.36 0.22 0.61 -0.75 4.32 4.03 1nzyA1 LYS 132 HB2 -0.55 0.02 0.04 -0.04 1.87 1.33 1nzyA1 LYS 132 HB3 -0.24 0.16 -0.19 -0.04 1.79 1.48 1nzyA1 LYS 132 HG2 -0.18 -0.10 -0.12 -0.04 1.46 1.01 1nzyA1 LYS 132 HG3 -0.22 -0.05 -0.25 -0.04 1.46 0.89 1nzyA1 LYS 132 HD2 -0.08 -0.04 -0.10 -0.04 1.69 1.43 1nzyA1 LYS 132 HD3 -0.16 0.02 -0.11 -0.04 1.68 1.39 1nzyA1 LYS 132 HE2 0.05 0.13 -0.15 -0.04 2.99 2.98 1nzyA1 LYS 132 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.83 1nzyA1 PHE 133 H -0.13 0.59 0.30 -0.55 8.34 8.55 1nzyA1 PHE 133 HA -0.09 0.32 1.15 -0.75 4.62 5.24 1nzyA1 PHE 133 HB2 -0.16 -0.06 0.10 -0.04 3.15 2.99 1nzyA1 PHE 133 HB3 -0.07 0.01 -0.03 -0.04 3.06 2.94 1nzyA1 PHE 133 HD2 -0.12 0.06 -0.12 -0.04 7.28 7.06 1nzyA1 PHE 133 HE2 -0.13 0.01 -0.21 -0.04 7.38 7.00 1nzyA1 PHE 133 HZ -0.13 0.03 -0.21 -0.04 7.32 6.97 1nzyA1 VAL 134 H 0.03 0.63 0.38 -0.55 8.24 8.74 1nzyA1 VAL 134 HA 0.01 0.23 0.77 -0.75 4.13 4.39 1nzyA1 VAL 134 HB -0.07 0.06 -0.26 -0.04 2.12 1.81 1nzyA1 VAL 134 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 1nzyA1 VAL 134 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.74 1nzyA1 CYS 135 H 0.06 0.31 0.13 -0.55 8.50 8.45 1nzyA1 CYS 135 HA 0.25 0.08 0.60 -0.75 4.58 4.75 1nzyA1 CYS 135 HB2 0.09 0.11 0.24 -0.04 2.97 3.38 1nzyA1 CYS 135 HB3 0.33 -0.09 0.11 -0.04 2.97 3.28 1nzyA1 ALA 136 H 0.01 0.22 0.04 -0.55 8.40 8.13 1nzyA1 ALA 136 HA -0.02 0.08 0.34 -0.75 4.34 3.98 1nzyA1 ALA 136 HB3 -0.18 0.07 -0.08 -0.04 1.41 1.19 1nzyA1 TRP 137 H 0.10 0.24 -0.58 -0.55 7.97 7.18 1nzyA1 TRP 137 HA 0.01 0.01 0.31 -0.75 4.62 4.20 1nzyA1 TRP 137 HB2 -0.09 -0.09 0.06 -0.04 3.23 3.07 1nzyA1 TRP 137 HB3 0.12 0.43 -0.15 -0.04 3.23 3.59 1nzyA1 TRP 137 HD1 -0.02 0.09 -0.26 -0.04 7.22 7.00 1nzyA1 TRP 137 HE1 -0.08 -0.00 -0.01 -0.04 10.20 10.06 1nzyA1 TRP 137 HE3 -0.08 -0.07 0.05 -0.04 7.59 7.45 1nzyA1 TRP 137 HZ2 -0.17 -0.03 -0.27 -0.04 7.44 6.93 1nzyA1 TRP 137 HZ3 -0.02 0.04 0.08 -0.04 7.13 7.19 1nzyA1 TRP 137 HH2 -0.04 0.12 -0.14 -0.04 7.19 7.08 1nzyA1 HIS 138 H 0.20 0.09 -0.14 -0.55 8.41 8.02 1nzyA1 HIS 138 HA 0.09 0.10 0.35 -0.75 4.63 4.42 1nzyA1 HIS 138 HB2 0.08 0.02 0.04 -0.04 3.26 3.36 1nzyA1 HIS 138 HB3 0.05 0.06 0.01 -0.04 3.20 3.28 1nzyA1 HIS 138 HD2 0.14 0.10 -0.11 -0.04 6.97 7.06 1nzyA1 HIS 138 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.64 1nzyA1 THR 139 H 0.11 0.03 -0.31 -0.55 8.28 7.57 1nzyA1 THR 139 HA 0.07 0.12 0.42 -0.75 4.39 4.24 1nzyA1 THR 139 HB 0.03 0.01 0.10 -0.04 4.32 4.42 1nzyA1 THR 139 HG23 0.05 -0.01 0.03 -0.04 1.22 1.25 1nzyA1 ILE 140 H 0.05 0.43 -0.24 -0.55 8.25 7.94 1nzyA1 ILE 140 HA 0.01 0.11 0.71 -0.75 4.18 4.26 1nzyA1 ILE 140 HB -0.02 -0.04 0.03 -0.04 1.89 1.82 1nzyA1 ILE 140 HG12 0.00 0.02 0.05 -0.04 1.49 1.52 1nzyA1 ILE 140 HG13 -0.01 -0.08 0.02 -0.04 1.21 1.10 1nzyA1 ILE 140 HG23 -0.04 0.01 0.03 -0.04 0.93 0.89 1nzyA1 ILE 140 HD13 0.00 -0.00 0.09 -0.04 0.88 0.93 1nzyA1 GLY 141 H 0.08 0.36 -0.44 -0.55 8.43 7.88 1nzyA1 GLY 141 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1nzyA1 GLY 141 HA3 -0.01 0.06 0.53 -0.51 4.01 4.08 1nzyA1 ILE 142 H 0.13 0.42 -0.11 -0.55 8.25 8.14 1nzyA1 ILE 142 HA -0.02 0.13 0.79 -0.75 4.18 4.32 1nzyA1 ILE 142 HB 0.28 -0.09 -0.02 -0.04 1.89 2.02 1nzyA1 ILE 142 HG12 -0.19 0.04 -0.15 -0.04 1.49 1.15 1nzyA1 ILE 142 HG13 -0.01 0.09 -0.36 -0.04 1.21 0.87 1nzyA1 ILE 142 HG23 0.10 0.06 -0.03 -0.04 0.93 1.01 1nzyA1 ILE 142 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 1nzyA1 GLY 143 H -0.01 0.12 0.09 -0.55 8.43 8.09 1nzyA1 GLY 143 HA2 0.01 0.07 0.43 -0.51 4.01 4.01 1nzyA1 GLY 143 HA3 -0.05 0.05 0.27 -0.51 4.01 3.78 1nzyA1 ASN 144 H -0.19 0.12 0.12 -0.55 8.53 8.03 1nzyA1 ASN 144 HA -2.15 0.05 0.44 -0.75 4.76 2.35 1nzyA1 ASN 144 HB2 -1.42 -0.00 0.04 -0.04 2.88 1.45 1nzyA1 ASN 144 HB3 -0.63 0.00 0.09 -0.04 2.79 2.21 1nzyA1 ASN 144 HD21 -0.21 0.04 -0.14 -0.04 7.03 6.69 1nzyA1 ASN 144 HD22 -0.44 -0.05 -0.20 -0.04 7.74 7.01 1nzyA1 ASP 145 H -1.37 0.12 0.08 -0.55 8.40 6.68 1nzyA1 ASP 145 HA -0.17 0.16 0.65 -0.75 4.63 4.51 1nzyA1 ASP 145 HB2 0.22 -0.09 0.19 -0.04 2.71 3.00 1nzyA1 ASP 145 HB3 -0.02 0.20 -0.20 -0.04 2.70 2.64 1nzyA1 THR 146 H 0.75 0.23 0.13 -0.55 8.28 8.84 1nzyA1 THR 146 HA -0.03 0.11 0.28 -0.75 4.39 4.00 1nzyA1 THR 146 HB 0.10 0.12 0.15 -0.04 4.32 4.66 1nzyA1 THR 146 HG23 -0.41 -0.03 -0.02 -0.04 1.22 0.71 1nzyA1 ALA 147 H 0.19 0.02 -0.28 -0.55 8.40 7.79 1nzyA1 ALA 147 HA 0.11 -0.01 0.21 -0.75 4.34 3.89 1nzyA1 ALA 147 HB3 0.16 0.09 -0.01 -0.04 1.41 1.61 1nzyA1 THR 148 H -0.06 0.43 -0.43 -0.55 8.28 7.67 1nzyA1 THR 148 HA 0.02 0.09 0.35 -0.75 4.39 4.08 1nzyA1 THR 148 HB -0.15 -0.01 -0.01 -0.04 4.32 4.11 1nzyA1 THR 148 HG23 0.05 0.03 -0.03 -0.04 1.22 1.23 1nzyA1 SER 149 H -0.05 0.02 -0.39 -0.55 8.46 7.49 1nzyA1 SER 149 HA -0.05 0.12 0.41 -0.75 4.49 4.21 1nzyA1 SER 149 HB2 -0.02 0.06 0.07 -0.04 3.95 4.02 1nzyA1 SER 149 HB3 -0.07 -0.02 -0.01 -0.04 3.93 3.79 1nzyA1 TYR 150 H 0.11 0.30 -0.63 -0.55 8.29 7.52 1nzyA1 TYR 150 HA -0.06 0.20 0.82 -0.75 4.56 4.76 1nzyA1 TYR 150 HB2 -0.01 -0.11 -0.02 -0.04 3.06 2.88 1nzyA1 TYR 150 HB3 -0.01 0.09 0.19 -0.04 2.98 3.20 1nzyA1 TYR 150 HD2 -0.01 -0.03 -0.05 -0.04 7.15 7.02 1nzyA1 TYR 150 HE2 0.08 0.06 -0.03 -0.04 6.85 6.92 1nzyA1 SER 151 H 0.14 0.56 0.17 -0.55 8.46 8.78 1nzyA1 SER 151 HA -0.31 0.18 0.53 -0.75 4.49 4.13 1nzyA1 SER 151 HB2 0.03 0.24 -0.10 -0.04 3.95 4.08 1nzyA1 SER 151 HB3 0.22 0.02 -0.01 -0.04 3.93 4.12 1nzyA1 LEU 152 H -0.04 0.23 -0.01 -0.55 8.37 8.00 1nzyA1 LEU 152 HA -0.04 0.13 0.43 -0.75 4.35 4.12 1nzyA1 LEU 152 HB2 0.02 -0.04 0.10 -0.04 1.64 1.67 1nzyA1 LEU 152 HB3 -0.03 0.12 0.12 -0.04 1.64 1.81 1nzyA1 LEU 152 HG -0.00 -0.03 -0.21 -0.04 1.64 1.36 1nzyA1 LEU 152 HD13 0.08 0.01 -0.03 -0.04 0.93 0.95 1nzyA1 LEU 152 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.88 1nzyA1 ALA 153 H -0.10 0.21 -0.20 -0.55 8.40 7.77 1nzyA1 ALA 153 HA -0.08 0.14 0.28 -0.75 4.34 3.93 1nzyA1 ALA 153 HB3 -0.03 0.00 -0.12 -0.04 1.41 1.21 1nzyA1 ARG 154 H -0.33 0.20 -0.54 -0.55 8.46 7.24 1nzyA1 ARG 154 HA -0.76 0.00 0.44 -0.75 4.34 3.27 1nzyA1 ARG 154 HB2 -0.66 0.10 0.13 -0.04 1.90 1.42 1nzyA1 ARG 154 HB3 -0.94 0.05 -0.02 -0.04 1.80 0.85 1nzyA1 ARG 154 HG2 -3.37 -0.03 0.04 -0.04 1.67 -1.73 1nzyA1 ARG 154 HG3 -1.10 -0.07 0.02 -0.04 1.67 0.47 1nzyA1 ARG 154 HD2 -1.46 0.08 -0.13 -0.04 3.22 1.67 1nzyA1 ARG 154 HD3 -1.20 0.03 -0.02 -0.04 3.22 1.99 1nzyA1 ILE 155 H -0.19 0.19 -0.41 -0.55 8.25 7.29 1nzyA1 ILE 155 HA -0.11 0.17 0.77 -0.75 4.18 4.26 1nzyA1 ILE 155 HB -0.07 -0.08 0.14 -0.04 1.89 1.84 1nzyA1 ILE 155 HG12 -0.12 0.04 -0.02 -0.04 1.49 1.34 1nzyA1 ILE 155 HG13 -0.18 -0.00 -0.07 -0.04 1.21 0.92 1nzyA1 ILE 155 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.60 1nzyA1 ILE 155 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.80 1nzyA1 VAL 156 H -0.08 0.57 0.17 -0.55 8.24 8.36 1nzyA1 VAL 156 HA -0.11 0.40 0.96 -0.75 4.13 4.62 1nzyA1 VAL 156 HB -0.42 -0.10 0.14 -0.04 2.12 1.70 1nzyA1 VAL 156 HG13 0.16 0.04 -0.16 -0.04 0.97 0.97 1nzyA1 VAL 156 HG23 -0.11 0.07 -0.20 -0.04 0.95 0.67 1nzyA1 GLY 157 H -0.06 0.47 -0.15 -0.55 8.43 8.15 1nzyA1 GLY 157 HA2 -0.00 0.13 0.38 -0.51 4.01 4.01 1nzyA1 GLY 157 HA3 -0.11 0.09 0.65 -0.51 4.01 4.13 1nzyA1 MET 158 H -0.03 0.21 0.16 -0.55 8.47 8.27 1nzyA1 MET 158 HA -0.04 0.09 0.41 -0.75 4.52 4.22 1nzyA1 MET 158 HB2 -0.00 0.08 0.15 -0.04 2.15 2.33 1nzyA1 MET 158 HB3 -0.03 0.01 0.03 -0.04 2.03 2.00 1nzyA1 MET 158 HG2 -0.02 -0.06 0.03 -0.04 2.63 2.54 1nzyA1 MET 158 HG3 -0.01 0.02 0.04 -0.04 2.56 2.58 1nzyA1 MET 158 HE3 0.03 0.02 0.00 -0.04 2.10 2.11 1nzyA1 ARG 159 H -0.09 0.15 -0.07 -0.55 8.46 7.90 1nzyA1 ARG 159 HA -0.06 0.07 0.45 -0.75 4.34 4.05 1nzyA1 ARG 159 HB2 -0.07 0.02 0.10 -0.04 1.90 1.91 1nzyA1 ARG 159 HB3 -0.12 0.05 0.10 -0.04 1.80 1.79 1nzyA1 ARG 159 HG2 -0.09 0.04 -0.12 -0.04 1.67 1.47 1nzyA1 ARG 159 HG3 -0.05 -0.05 -0.02 -0.04 1.67 1.50 1nzyA1 ARG 159 HD2 -0.05 0.03 0.01 -0.04 3.22 3.17 1nzyA1 ARG 159 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1nzyA1 ARG 160 H -0.28 0.25 -0.17 -0.55 8.46 7.71 1nzyA1 ARG 160 HA -0.32 0.01 0.44 -0.75 4.34 3.72 1nzyA1 ARG 160 HB2 -0.77 0.33 0.03 -0.04 1.90 1.44 1nzyA1 ARG 160 HB3 -2.17 -0.04 0.00 -0.04 1.80 -0.45 1nzyA1 ARG 160 HG2 -0.80 -0.08 0.01 -0.04 1.67 0.76 1nzyA1 ARG 160 HG3 -0.53 -0.10 0.04 -0.04 1.67 1.04 1nzyA1 ARG 160 HD2 -0.82 0.21 0.10 -0.04 3.22 2.67 1nzyA1 ARG 160 HD3 -2.74 -0.02 0.04 -0.04 3.22 0.46 1nzyA1 ALA 161 H -0.15 0.45 -0.42 -0.55 8.40 7.74 1nzyA1 ALA 161 HA 0.02 0.03 0.38 -0.75 4.34 4.01 1nzyA1 ALA 161 HB3 -0.05 0.04 -0.08 -0.04 1.41 1.28 1nzyA1 MET 162 H -0.04 0.71 -0.08 -0.55 8.47 8.51 1nzyA1 MET 162 HA 0.00 -0.02 0.36 -0.75 4.52 4.11 1nzyA1 MET 162 HB2 -0.01 0.09 0.14 -0.04 2.15 2.33 1nzyA1 MET 162 HB3 0.01 -0.06 0.04 -0.04 2.03 1.97 1nzyA1 MET 162 HG2 -0.02 -0.02 0.08 -0.04 2.63 2.64 1nzyA1 MET 162 HG3 -0.02 0.01 -0.01 -0.04 2.56 2.49 1nzyA1 MET 162 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1nzyA1 GLU 163 H 0.00 0.63 -0.17 -0.55 8.60 8.51 1nzyA1 GLU 163 HA 0.06 -0.00 0.35 -0.75 4.29 3.95 1nzyA1 GLU 163 HB2 0.04 0.10 0.12 -0.04 2.09 2.31 1nzyA1 GLU 163 HB3 0.15 0.07 0.14 -0.04 1.99 2.31 1nzyA1 GLU 163 HG2 0.10 -0.07 0.03 -0.04 2.34 2.36 1nzyA1 GLU 163 HG3 0.11 0.01 -0.01 -0.04 2.34 2.40 1nzyA1 LEU 164 H 0.18 0.67 -0.12 -0.55 8.37 8.55 1nzyA1 LEU 164 HA 0.15 -0.02 0.42 -0.75 4.35 4.15 1nzyA1 LEU 164 HB2 0.45 0.10 0.12 -0.04 1.64 2.26 1nzyA1 LEU 164 HB3 0.19 0.09 0.09 -0.04 1.64 1.97 1nzyA1 LEU 164 HG 0.10 -0.16 -0.07 -0.04 1.64 1.48 1nzyA1 LEU 164 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1nzyA1 LEU 164 HD23 0.15 0.00 -0.09 -0.04 0.89 0.91 1nzyA1 MET 165 H 0.06 0.54 -0.25 -0.55 8.47 8.27 1nzyA1 MET 165 HA -0.01 -0.09 0.56 -0.75 4.52 4.23 1nzyA1 MET 165 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 1nzyA1 MET 165 HB3 -0.01 0.11 0.11 -0.04 2.03 2.21 1nzyA1 MET 165 HG2 -0.09 -0.00 -0.03 -0.04 2.63 2.47 1nzyA1 MET 165 HG3 -0.23 0.02 -0.11 -0.04 2.56 2.19 1nzyA1 MET 165 HE3 -0.21 0.02 -0.03 -0.04 2.10 1.84 1nzyA1 LEU 166 H 0.05 0.68 -0.02 -0.55 8.37 8.53 1nzyA1 LEU 166 HA 0.13 0.03 0.52 -0.75 4.35 4.29 1nzyA1 LEU 166 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 1nzyA1 LEU 166 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 1nzyA1 LEU 166 HG 0.05 0.18 0.11 -0.04 1.64 1.94 1nzyA1 LEU 166 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 1nzyA1 LEU 166 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 1nzyA1 THR 167 H 0.07 0.72 0.03 -0.55 8.28 8.55 1nzyA1 THR 167 HA 0.06 0.13 0.62 -0.75 4.39 4.44 1nzyA1 THR 167 HB 0.05 -0.04 0.05 -0.04 4.32 4.35 1nzyA1 THR 167 HG23 0.07 0.03 0.04 -0.04 1.22 1.32 1nzyA1 ASN 168 H 0.05 0.40 -0.19 -0.55 8.53 8.24 1nzyA1 ASN 168 HA 0.03 -0.04 0.39 -0.75 4.76 4.38 1nzyA1 ASN 168 HB2 0.06 0.07 -0.21 -0.04 2.88 2.76 1nzyA1 ASN 168 HB3 0.05 0.18 0.19 -0.04 2.79 3.17 1nzyA1 ASN 168 HD21 0.01 -0.09 0.10 -0.04 7.03 7.02 1nzyA1 ASN 168 HD22 0.03 0.14 0.11 -0.04 7.74 7.99 1nzyA1 ARG 169 H 0.04 0.03 -0.24 -0.55 8.46 7.73 1nzyA1 ARG 169 HA 0.02 0.17 0.61 -0.75 4.34 4.38 1nzyA1 ARG 169 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 1nzyA1 ARG 169 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 1nzyA1 ARG 169 HG2 0.03 -0.08 -0.05 -0.04 1.67 1.52 1nzyA1 ARG 169 HG3 -0.02 0.08 -0.47 -0.04 1.67 1.21 1nzyA1 ARG 169 HD2 0.03 0.02 -0.06 -0.04 3.22 3.18 1nzyA1 ARG 169 HD3 0.05 0.00 -0.04 -0.04 3.22 3.19 1nzyA1 THR 170 H -0.01 0.12 0.16 -0.55 8.28 7.99 1nzyA1 THR 170 HA -0.13 0.22 0.80 -0.75 4.39 4.53 1nzyA1 THR 170 HB -0.12 -0.03 0.09 -0.04 4.32 4.22 1nzyA1 THR 170 HG23 -0.59 0.00 -0.19 -0.04 1.22 0.41 1nzyA1 LEU 171 H -0.16 0.73 0.38 -0.55 8.37 8.77 1nzyA1 LEU 171 HA -0.22 0.05 0.73 -0.75 4.35 4.16 1nzyA1 LEU 171 HB2 -0.29 0.04 0.02 -0.04 1.64 1.37 1nzyA1 LEU 171 HB3 -0.10 -0.00 0.18 -0.04 1.64 1.68 1nzyA1 LEU 171 HG -0.34 0.02 -0.17 -0.04 1.64 1.11 1nzyA1 LEU 171 HD13 -1.12 0.01 -0.10 -0.04 0.93 -0.32 1nzyA1 LEU 171 HD23 -0.49 0.00 -0.11 -0.04 0.89 0.25 1nzyA1 TYR 172 H 0.01 0.11 0.17 -0.55 8.29 8.02 1nzyA1 TYR 172 HA -0.00 0.32 0.87 -0.75 4.56 4.99 1nzyA1 TYR 172 HB2 -0.06 -0.07 0.11 -0.04 3.06 3.00 1nzyA1 TYR 172 HB3 -0.04 0.06 0.13 -0.04 2.98 3.09 1nzyA1 TYR 172 HD2 -0.05 0.08 0.00 -0.04 7.15 7.14 1nzyA1 TYR 172 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.74 1nzyA1 PRO 173 HA 0.10 0.04 0.26 -0.51 4.44 4.33 1nzyA1 PRO 173 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1nzyA1 PRO 173 HB3 0.03 0.04 -0.06 -0.04 2.02 1.99 1nzyA1 PRO 173 HG2 0.02 0.17 0.07 -0.04 2.03 2.25 1nzyA1 PRO 173 HG3 -0.00 0.05 -0.06 -0.04 2.03 1.98 1nzyA1 PRO 173 HD2 0.18 0.06 0.22 -0.04 3.68 4.10 1nzyA1 PRO 173 HD3 0.10 0.41 0.25 -0.04 3.65 4.37 1nzyA1 GLU 174 H 0.02 0.14 -0.16 -0.55 8.60 8.06 1nzyA1 GLU 174 HA -0.02 0.12 0.42 -0.75 4.29 4.06 1nzyA1 GLU 174 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1nzyA1 GLU 174 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.94 1nzyA1 GLU 174 HG2 -0.01 0.00 -0.27 -0.04 2.34 2.02 1nzyA1 GLU 174 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1nzyA1 GLU 175 H -0.06 0.12 -0.20 -0.55 8.60 7.92 1nzyA1 GLU 175 HA -0.12 0.12 0.49 -0.75 4.29 4.02 1nzyA1 GLU 175 HB2 -0.14 -0.05 0.11 -0.04 2.09 1.97 1nzyA1 GLU 175 HB3 -0.34 0.02 0.08 -0.04 1.99 1.71 1nzyA1 GLU 175 HG2 -1.16 0.02 -0.10 -0.04 2.34 1.06 1nzyA1 GLU 175 HG3 -0.23 0.03 0.05 -0.04 2.34 2.14 1nzyA1 ALA 176 H -0.16 0.51 -0.19 -0.55 8.40 8.01 1nzyA1 ALA 176 HA -0.34 0.02 0.28 -0.75 4.34 3.55 1nzyA1 ALA 176 HB3 -0.30 0.02 -0.15 -0.04 1.41 0.94 1nzyA1 LYS 177 H -0.06 0.48 -0.36 -0.55 8.42 7.93 1nzyA1 LYS 177 HA -0.02 0.26 0.43 -0.75 4.32 4.24 1nzyA1 LYS 177 HB2 -0.04 -0.11 -0.14 -0.04 1.87 1.54 1nzyA1 LYS 177 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 1nzyA1 LYS 177 HG2 -0.00 0.01 -0.29 -0.04 1.46 1.13 1nzyA1 LYS 177 HG3 -0.02 0.18 -0.12 -0.04 1.46 1.46 1nzyA1 LYS 177 HD2 -0.06 -0.13 -0.15 -0.04 1.69 1.32 1nzyA1 LYS 177 HD3 -0.04 -0.09 -0.07 -0.04 1.68 1.44 1nzyA1 LYS 177 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1nzyA1 LYS 177 HE3 -0.02 0.20 0.03 -0.04 2.99 3.16 1nzyA1 ASP 178 H 0.00 0.40 -0.14 -0.55 8.40 8.12 1nzyA1 ASP 178 HA 0.07 0.04 0.41 -0.75 4.63 4.39 1nzyA1 ASP 178 HB2 0.06 -0.03 0.14 -0.04 2.71 2.83 1nzyA1 ASP 178 HB3 0.10 0.00 0.18 -0.04 2.70 2.95 1nzyA1 TRP 179 H 0.21 0.49 -0.31 -0.55 7.97 7.80 1nzyA1 TRP 179 HA -0.04 0.04 0.51 -0.75 4.62 4.38 1nzyA1 TRP 179 HB2 -0.09 -0.00 0.08 -0.04 3.23 3.17 1nzyA1 TRP 179 HB3 -0.08 -0.03 -0.01 -0.04 3.23 3.07 1nzyA1 TRP 179 HD1 -0.03 -0.00 -0.18 -0.04 7.22 6.97 1nzyA1 TRP 179 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.07 1nzyA1 TRP 179 HE3 -0.08 0.03 -0.08 -0.04 7.59 7.42 1nzyA1 TRP 179 HZ2 -0.00 -0.03 -0.03 -0.04 7.44 7.34 1nzyA1 TRP 179 HZ3 -0.03 -0.00 -0.07 -0.04 7.13 6.98 1nzyA1 TRP 179 HH2 -0.01 -0.05 0.00 -0.04 7.19 7.09 1nzyA1 GLY 180 H 0.09 0.35 -0.34 -0.55 8.43 7.99 1nzyA1 GLY 180 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 1nzyA1 GLY 180 HA3 0.02 0.18 0.67 -0.51 4.01 4.36 1nzyA1 LEU 181 H 0.05 0.26 -0.10 -0.55 8.37 8.03 1nzyA1 LEU 181 HA -0.06 0.11 0.31 -0.75 4.35 3.96 1nzyA1 LEU 181 HB2 -0.27 -0.04 0.02 -0.04 1.64 1.31 1nzyA1 LEU 181 HB3 -0.43 -0.07 -0.14 -0.04 1.64 0.96 1nzyA1 LEU 181 HG 0.14 0.05 -0.12 -0.04 1.64 1.67 1nzyA1 LEU 181 HD13 -0.32 -0.05 -0.09 -0.04 0.93 0.43 1nzyA1 LEU 181 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.71 1nzyA1 VAL 182 H -0.07 0.31 -0.27 -0.55 8.24 7.66 1nzyA1 VAL 182 HA -0.03 0.25 0.71 -0.75 4.13 4.31 1nzyA1 VAL 182 HB 0.02 -0.03 -0.05 -0.04 2.12 2.01 1nzyA1 VAL 182 HG13 0.02 -0.03 -0.34 -0.04 0.97 0.58 1nzyA1 VAL 182 HG23 -0.03 -0.05 -0.40 -0.04 0.95 0.43 1nzyA1 SER 183 H 0.02 0.70 0.34 -0.55 8.46 8.97 1nzyA1 SER 183 HA -0.00 0.19 0.69 -0.75 4.49 4.62 1nzyA1 SER 183 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 1nzyA1 SER 183 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 1nzyA1 ARG 184 H 0.01 0.16 0.19 -0.55 8.46 8.26 1nzyA1 ARG 184 HA -0.11 0.19 0.63 -0.75 4.34 4.30 1nzyA1 ARG 184 HB2 0.00 -0.11 -0.12 -0.04 1.90 1.63 1nzyA1 ARG 184 HB3 -0.47 0.02 -0.09 -0.04 1.80 1.22 1nzyA1 ARG 184 HG2 0.04 -0.08 -0.52 -0.04 1.67 1.07 1nzyA1 ARG 184 HG3 0.15 0.01 -0.19 -0.04 1.67 1.60 1nzyA1 ARG 184 HD2 0.00 0.19 -0.03 -0.04 3.22 3.34 1nzyA1 ARG 184 HD3 -0.05 0.00 0.16 -0.04 3.22 3.30 1nzyA1 VAL 185 H -0.34 0.28 0.15 -0.55 8.24 7.78 1nzyA1 VAL 185 HA -0.15 0.36 0.90 -0.75 4.13 4.48 1nzyA1 VAL 185 HB -0.12 -0.13 0.01 -0.04 2.12 1.84 1nzyA1 VAL 185 HG13 -0.05 0.01 -0.27 -0.04 0.97 0.61 1nzyA1 VAL 185 HG23 -0.06 0.02 -0.29 -0.04 0.95 0.58 1nzyA1 TYR 186 H 0.06 0.62 0.32 -0.55 8.29 8.73 1nzyA1 TYR 186 HA 0.09 0.16 1.05 -0.75 4.56 5.10 1nzyA1 TYR 186 HB2 0.43 -0.03 -0.13 -0.04 3.06 3.28 1nzyA1 TYR 186 HB3 0.16 0.01 -0.09 -0.04 2.98 3.02 1nzyA1 TYR 186 HD2 0.23 -0.04 -0.13 -0.04 7.15 7.17 1nzyA1 TYR 186 HE2 0.07 0.00 -0.30 -0.04 6.85 6.58 1nzyA1 PRO 187 HA 0.07 0.02 0.48 -0.51 4.44 4.50 1nzyA1 PRO 187 HB2 0.10 -0.10 0.02 -0.04 2.28 2.26 1nzyA1 PRO 187 HB3 0.07 0.09 0.11 -0.04 2.02 2.25 1nzyA1 PRO 187 HG2 0.10 0.10 0.06 -0.04 2.03 2.25 1nzyA1 PRO 187 HG3 0.08 0.12 0.05 -0.04 2.03 2.25 1nzyA1 PRO 187 HD2 0.27 0.14 0.18 -0.04 3.68 4.23 1nzyA1 PRO 187 HD3 0.14 0.17 0.14 -0.04 3.65 4.06 1nzyA1 LYS 188 H 0.05 0.16 0.28 -0.55 8.42 8.36 1nzyA1 LYS 188 HA 0.08 0.08 0.45 -0.75 4.32 4.17 1nzyA1 LYS 188 HB2 0.01 -0.07 0.21 -0.04 1.87 1.97 1nzyA1 LYS 188 HB3 0.03 0.01 0.18 -0.04 1.79 1.97 1nzyA1 LYS 188 HG2 0.05 0.04 -0.24 -0.04 1.46 1.27 1nzyA1 LYS 188 HG3 0.02 0.06 0.07 -0.04 1.46 1.58 1nzyA1 LYS 188 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1nzyA1 LYS 188 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1nzyA1 LYS 188 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 1nzyA1 LYS 188 HE3 0.01 0.09 0.03 -0.04 2.99 3.08 1nzyA1 ASP 189 H 0.07 0.07 -0.16 -0.55 8.40 7.83 1nzyA1 ASP 189 HA 0.07 0.13 0.45 -0.75 4.63 4.52 1nzyA1 ASP 189 HB2 0.05 -0.03 0.03 -0.04 2.71 2.72 1nzyA1 ASP 189 HB3 0.04 0.06 0.02 -0.04 2.70 2.78 1nzyA1 GLU 190 H 0.12 0.34 -0.32 -0.55 8.60 8.20 1nzyA1 GLU 190 HA 0.05 0.19 0.78 -0.75 4.29 4.55 1nzyA1 GLU 190 HB2 0.13 0.06 -0.07 -0.04 2.09 2.16 1nzyA1 GLU 190 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1nzyA1 GLU 190 HG2 0.05 0.05 -0.04 -0.04 2.34 2.35 1nzyA1 GLU 190 HG3 0.07 -0.10 -0.05 -0.04 2.34 2.22 1nzyA1 PHE 191 H 0.26 0.42 -0.18 -0.55 8.34 8.28 1nzyA1 PHE 191 HA 0.05 0.01 0.23 -0.75 4.62 4.15 1nzyA1 PHE 191 HB2 0.11 0.01 -0.09 -0.04 3.15 3.14 1nzyA1 PHE 191 HB3 0.07 0.09 0.07 -0.04 3.06 3.25 1nzyA1 PHE 191 HD2 0.19 0.01 -0.24 -0.04 7.28 7.20 1nzyA1 PHE 191 HE2 0.14 0.06 -0.47 -0.04 7.38 7.07 1nzyA1 PHE 191 HZ 0.05 0.06 -0.31 -0.04 7.32 7.08 1nzyA1 ARG 192 H 0.16 0.23 -0.14 -0.55 8.46 8.15 1nzyA1 ARG 192 HA -0.10 0.09 0.38 -0.75 4.34 3.96 1nzyA1 ARG 192 HB2 0.08 0.01 0.04 -0.04 1.90 1.99 1nzyA1 ARG 192 HB3 0.12 0.03 -0.05 -0.04 1.80 1.86 1nzyA1 ARG 192 HG2 0.23 -0.02 -0.01 -0.04 1.67 1.83 1nzyA1 ARG 192 HG3 0.17 0.04 0.03 -0.04 1.67 1.86 1nzyA1 ARG 192 HD2 0.11 -0.01 -0.02 -0.04 3.22 3.26 1nzyA1 ARG 192 HD3 0.17 0.01 -0.02 -0.04 3.22 3.34 1nzyA1 GLU 193 H 0.00 0.17 -0.27 -0.55 8.60 7.96 1nzyA1 GLU 193 HA 0.05 0.08 0.46 -0.75 4.29 4.13 1nzyA1 GLU 193 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1nzyA1 GLU 193 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.89 1nzyA1 GLU 193 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 1nzyA1 GLU 193 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 1nzyA1 VAL 194 H -0.13 0.56 -0.11 -0.55 8.24 8.01 1nzyA1 VAL 194 HA -0.17 0.04 0.38 -0.75 4.13 3.63 1nzyA1 VAL 194 HB -0.43 0.06 0.02 -0.04 2.12 1.73 1nzyA1 VAL 194 HG13 -0.95 -0.00 -0.18 -0.04 0.97 -0.20 1nzyA1 VAL 194 HG23 -0.22 0.04 -0.04 -0.04 0.95 0.69 1nzyA1 ALA 195 H -0.38 0.63 -0.26 -0.55 8.40 7.84 1nzyA1 ALA 195 HA -0.27 0.06 0.41 -0.75 4.34 3.78 1nzyA1 ALA 195 HB3 -0.57 0.00 -0.02 -0.04 1.41 0.79 1nzyA1 TRP 196 H 0.10 0.59 -0.10 -0.55 7.97 8.01 1nzyA1 TRP 196 HA -0.07 0.02 0.37 -0.75 4.62 4.18 1nzyA1 TRP 196 HB2 -0.08 0.12 0.17 -0.04 3.23 3.40 1nzyA1 TRP 196 HB3 -0.06 -0.01 -0.07 -0.04 3.23 3.06 1nzyA1 TRP 196 HD1 -0.06 0.06 -0.02 -0.04 7.22 7.16 1nzyA1 TRP 196 HE1 -0.03 -0.03 -0.09 -0.04 10.20 10.02 1nzyA1 TRP 196 HE3 -0.03 -0.01 -0.04 -0.04 7.59 7.47 1nzyA1 TRP 196 HZ2 -0.04 -0.02 -0.09 -0.04 7.44 7.25 1nzyA1 TRP 196 HZ3 -0.02 0.12 -0.07 -0.04 7.13 7.11 1nzyA1 TRP 196 HH2 -0.04 0.02 -0.02 -0.04 7.19 7.11 1nzyA1 LYS 197 H 0.06 0.47 -0.29 -0.55 8.42 8.10 1nzyA1 LYS 197 HA 0.09 0.03 0.46 -0.75 4.32 4.14 1nzyA1 LYS 197 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 1nzyA1 LYS 197 HB3 -0.03 0.09 0.11 -0.04 1.79 1.93 1nzyA1 LYS 197 HG2 0.00 0.03 -0.15 -0.04 1.46 1.31 1nzyA1 LYS 197 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1nzyA1 LYS 197 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1nzyA1 LYS 197 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 1nzyA1 LYS 197 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1nzyA1 LYS 197 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 1nzyA1 VAL 198 H -0.08 0.42 -0.24 -0.55 8.24 7.80 1nzyA1 VAL 198 HA -0.03 0.03 0.47 -0.75 4.13 3.85 1nzyA1 VAL 198 HB -0.10 0.07 0.14 -0.04 2.12 2.19 1nzyA1 VAL 198 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.67 1nzyA1 VAL 198 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 1nzyA1 ALA 199 H -0.16 0.68 -0.13 -0.55 8.40 8.24 1nzyA1 ALA 199 HA -0.13 0.02 0.30 -0.75 4.34 3.77 1nzyA1 ALA 199 HB3 -0.41 -0.00 -0.02 -0.04 1.41 0.94 1nzyA1 ARG 200 H -0.03 0.65 -0.10 -0.55 8.46 8.44 1nzyA1 ARG 200 HA 0.02 0.08 0.36 -0.75 4.34 4.04 1nzyA1 ARG 200 HB2 0.08 0.07 0.16 -0.04 1.90 2.18 1nzyA1 ARG 200 HB3 0.07 -0.03 -0.00 -0.04 1.80 1.79 1nzyA1 ARG 200 HG2 0.21 0.10 0.11 -0.04 1.67 2.05 1nzyA1 ARG 200 HG3 0.35 0.06 0.07 -0.04 1.67 2.10 1nzyA1 ARG 200 HD2 0.13 -0.01 -0.02 -0.04 3.22 3.29 1nzyA1 ARG 200 HD3 0.14 -0.05 0.01 -0.04 3.22 3.28 1nzyA1 GLU 201 H 0.00 0.44 -0.28 -0.55 8.60 8.22 1nzyA1 GLU 201 HA 0.02 0.01 0.46 -0.75 4.29 4.03 1nzyA1 GLU 201 HB2 0.00 0.04 0.17 -0.04 2.09 2.26 1nzyA1 GLU 201 HB3 0.01 0.18 0.18 -0.04 1.99 2.31 1nzyA1 GLU 201 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 1nzyA1 GLU 201 HG3 0.01 0.37 0.18 -0.04 2.34 2.87 1nzyA1 LEU 202 H -0.02 0.52 -0.14 -0.55 8.37 8.19 1nzyA1 LEU 202 HA -0.00 -0.03 0.34 -0.75 4.35 3.90 1nzyA1 LEU 202 HB2 -0.04 0.11 0.15 -0.04 1.64 1.82 1nzyA1 LEU 202 HB3 -0.03 0.02 -0.15 -0.04 1.64 1.44 1nzyA1 LEU 202 HG -0.01 -0.01 -0.06 -0.04 1.64 1.51 1nzyA1 LEU 202 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 1nzyA1 LEU 202 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1nzyA1 ALA 203 H -0.02 0.56 -0.23 -0.55 8.40 8.16 1nzyA1 ALA 203 HA -0.00 0.09 0.09 -0.75 4.34 3.76 1nzyA1 ALA 203 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 1nzyA1 ALA 204 H 0.02 0.50 -0.15 -0.55 8.40 8.23 1nzyA1 ALA 204 HA 0.03 -0.03 0.52 -0.75 4.34 4.11 1nzyA1 ALA 204 HB3 0.03 -0.04 0.11 -0.04 1.41 1.47 1nzyA1 ALA 205 H 0.01 0.38 -0.27 -0.55 8.40 7.98 1nzyA1 ALA 205 HA 0.02 -0.02 0.49 -0.75 4.34 4.07 1nzyA1 ALA 205 HB3 -0.00 0.02 0.07 -0.04 1.41 1.47 1nzyA1 PRO 206 HA -0.07 0.08 0.51 -0.51 4.44 4.46 1nzyA1 PRO 206 HB2 -0.53 -0.19 0.19 -0.04 2.28 1.71 1nzyA1 PRO 206 HB3 -0.60 0.02 0.13 -0.04 2.02 1.53 1nzyA1 PRO 206 HG2 -0.17 0.01 0.11 -0.04 2.03 1.93 1nzyA1 PRO 206 HG3 -0.09 0.08 0.11 -0.04 2.03 2.09 1nzyA1 PRO 206 HD2 -0.06 0.07 0.15 -0.04 3.68 3.80 1nzyA1 PRO 206 HD3 0.00 0.16 0.25 -0.04 3.65 4.02 1nzyA1 THR 207 H 0.01 0.31 0.32 -0.55 8.28 8.37 1nzyA1 THR 207 HA -0.02 0.14 0.40 -0.75 4.39 4.15 1nzyA1 THR 207 HB 0.06 -0.13 0.20 -0.04 4.32 4.42 1nzyA1 THR 207 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 1nzyA1 HIS 208 H 0.17 0.10 -0.09 -0.55 8.41 8.04 1nzyA1 HIS 208 HA -0.03 0.12 0.43 -0.75 4.63 4.40 1nzyA1 HIS 208 HB2 -0.03 0.02 0.07 -0.04 3.26 3.28 1nzyA1 HIS 208 HB3 -0.01 0.04 0.12 -0.04 3.20 3.31 1nzyA1 HIS 208 HD2 -0.19 0.02 -0.07 -0.04 6.97 6.69 1nzyA1 HIS 208 HE1 -0.84 0.03 0.04 -0.04 7.75 6.93 1nzyA1 LEU 209 H -0.79 0.19 -0.21 -0.55 8.37 7.01 1nzyA1 LEU 209 HA -0.24 0.05 0.52 -0.75 4.35 3.92 1nzyA1 LEU 209 HB2 -0.30 0.16 0.07 -0.04 1.64 1.53 1nzyA1 LEU 209 HB3 -0.20 -0.02 0.07 -0.04 1.64 1.44 1nzyA1 LEU 209 HG -1.30 -0.09 0.05 -0.04 1.64 0.26 1nzyA1 LEU 209 HD13 -0.20 0.01 0.02 -0.04 0.93 0.73 1nzyA1 LEU 209 HD23 -0.21 0.00 -0.02 -0.04 0.89 0.62 1nzyA1 GLN 210 H -0.14 0.44 -0.21 -0.55 8.47 8.02 1nzyA1 GLN 210 HA -0.03 -0.00 0.42 -0.75 4.36 4.00 1nzyA1 GLN 210 HB2 -0.02 0.16 0.17 -0.04 2.15 2.41 1nzyA1 GLN 210 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.92 1nzyA1 GLN 210 HG2 -0.03 -0.10 -0.05 -0.04 2.40 2.19 1nzyA1 GLN 210 HG3 -0.08 0.25 -0.12 -0.04 2.39 2.41 1nzyA1 GLN 210 HE21 -0.01 0.29 0.05 -0.04 6.97 7.26 1nzyA1 GLN 210 HE22 -0.01 -0.16 -0.07 -0.04 7.69 7.41 1nzyA1 VAL 211 H -0.02 0.69 -0.02 -0.55 8.24 8.33 1nzyA1 VAL 211 HA 0.02 0.06 0.39 -0.75 4.13 3.85 1nzyA1 VAL 211 HB 0.02 0.05 0.13 -0.04 2.12 2.28 1nzyA1 VAL 211 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.87 1nzyA1 VAL 211 HG23 0.02 0.05 -0.13 -0.04 0.95 0.85 1nzyA1 MET 212 H -0.04 0.48 -0.20 -0.55 8.47 8.16 1nzyA1 MET 212 HA -0.02 -0.02 0.38 -0.75 4.52 4.10 1nzyA1 MET 212 HB2 -0.08 0.14 0.16 -0.04 2.15 2.34 1nzyA1 MET 212 HB3 -0.05 -0.08 0.01 -0.04 2.03 1.87 1nzyA1 MET 212 HG2 0.00 -0.08 0.07 -0.04 2.63 2.59 1nzyA1 MET 212 HG3 -0.01 0.24 0.15 -0.04 2.56 2.90 1nzyA1 MET 212 HE3 0.09 -0.02 -0.01 -0.04 2.10 2.12 1nzyA1 ALA 213 H -0.06 0.55 -0.22 -0.55 8.40 8.12 1nzyA1 ALA 213 HA -0.28 -0.04 0.43 -0.75 4.34 3.70 1nzyA1 ALA 213 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1nzyA1 LYS 214 H 0.04 0.73 -0.00 -0.55 8.42 8.64 1nzyA1 LYS 214 HA 0.25 0.01 0.43 -0.75 4.32 4.26 1nzyA1 LYS 214 HB2 0.11 0.00 0.11 -0.04 1.87 2.05 1nzyA1 LYS 214 HB3 0.08 0.04 0.19 -0.04 1.79 2.06 1nzyA1 LYS 214 HG2 0.19 0.02 -0.15 -0.04 1.46 1.48 1nzyA1 LYS 214 HG3 0.21 -0.06 0.07 -0.04 1.46 1.65 1nzyA1 LYS 214 HD2 0.09 -0.16 -0.00 -0.04 1.69 1.58 1nzyA1 LYS 214 HD3 0.07 0.01 -0.04 -0.04 1.68 1.67 1nzyA1 LYS 214 HE2 0.05 0.12 -0.11 -0.04 2.99 3.01 1nzyA1 LYS 214 HE3 0.12 -0.08 0.09 -0.04 2.99 3.08 1nzyA1 GLU 215 H 0.05 0.66 -0.00 -0.55 8.60 8.75 1nzyA1 GLU 215 HA 0.11 0.04 0.48 -0.75 4.29 4.16 1nzyA1 GLU 215 HB2 -0.00 0.08 0.12 -0.04 2.09 2.24 1nzyA1 GLU 215 HB3 -0.01 -0.11 0.03 -0.04 1.99 1.86 1nzyA1 GLU 215 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1nzyA1 GLU 215 HG3 0.03 0.14 0.11 -0.04 2.34 2.58 1nzyA1 ARG 216 H -0.05 0.55 -0.23 -0.55 8.46 8.18 1nzyA1 ARG 216 HA -0.01 -0.06 0.43 -0.75 4.34 3.95 1nzyA1 ARG 216 HB2 -0.23 0.18 0.16 -0.04 1.90 1.97 1nzyA1 ARG 216 HB3 -0.13 -0.11 -0.00 -0.04 1.80 1.52 1nzyA1 ARG 216 HG2 -0.05 0.15 0.07 -0.04 1.67 1.80 1nzyA1 ARG 216 HG3 -0.06 -0.08 -0.03 -0.04 1.67 1.47 1nzyA1 ARG 216 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.09 1nzyA1 ARG 216 HD3 0.10 -0.05 -0.24 -0.04 3.22 2.99 1nzyA1 PHE 217 H 0.01 0.59 -0.18 -0.55 8.34 8.20 1nzyA1 PHE 217 HA 0.05 -0.03 0.50 -0.75 4.62 4.38 1nzyA1 PHE 217 HB2 -0.04 0.15 0.21 -0.04 3.15 3.43 1nzyA1 PHE 217 HB3 -0.10 -0.02 -0.00 -0.04 3.06 2.89 1nzyA1 PHE 217 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.20 1nzyA1 PHE 217 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.28 1nzyA1 PHE 217 HZ 0.01 -0.05 -0.00 -0.04 7.32 7.23 1nzyA1 HIS 218 H 0.25 0.55 -0.04 -0.55 8.41 8.62 1nzyA1 HIS 218 HA 0.15 0.04 0.45 -0.75 4.63 4.51 1nzyA1 HIS 218 HB2 0.10 0.11 0.19 -0.04 3.26 3.62 1nzyA1 HIS 218 HB3 0.14 -0.10 -0.00 -0.04 3.20 3.19 1nzyA1 HIS 218 HD2 0.11 0.16 0.07 -0.04 6.97 7.26 1nzyA1 HIS 218 HE1 0.21 -0.02 0.00 -0.04 7.75 7.90 1nzyA1 ALA 219 H 0.17 0.59 -0.07 -0.55 8.40 8.55 1nzyA1 ALA 219 HA 0.14 0.01 0.47 -0.75 4.34 4.21 1nzyA1 ALA 219 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1nzyA1 GLY 220 H 0.14 0.80 -0.06 -0.55 8.43 8.76 1nzyA1 GLY 220 HA2 0.11 -0.11 0.35 -0.51 4.01 3.85 1nzyA1 GLY 220 HA3 0.13 0.10 0.33 -0.51 4.01 4.06 1nzyA1 TRP 221 H 0.34 0.42 -0.41 -0.55 7.97 7.78 1nzyA1 TRP 221 HA 0.02 -0.01 0.39 -0.75 4.62 4.26 1nzyA1 TRP 221 HB2 -0.01 0.13 0.14 -0.04 3.23 3.45 1nzyA1 TRP 221 HB3 0.03 0.09 0.05 -0.04 3.23 3.36 1nzyA1 TRP 221 HD1 -0.01 -0.02 -0.21 -0.04 7.22 6.94 1nzyA1 TRP 221 HE1 -0.06 -0.09 -0.03 -0.04 10.20 9.97 1nzyA1 TRP 221 HE3 -0.06 0.05 0.07 -0.04 7.59 7.60 1nzyA1 TRP 221 HZ2 -0.09 -0.11 -0.05 -0.04 7.44 7.15 1nzyA1 TRP 221 HZ3 -0.09 0.07 0.09 -0.04 7.13 7.16 1nzyA1 TRP 221 HH2 -0.09 0.01 0.06 -0.04 7.19 7.13 1nzyA1 MET 222 H 0.25 0.42 -0.32 -0.55 8.47 8.28 1nzyA1 MET 222 HA 0.05 0.11 0.81 -0.75 4.52 4.73 1nzyA1 MET 222 HB2 0.16 0.08 0.04 -0.04 2.15 2.39 1nzyA1 MET 222 HB3 0.13 -0.11 0.15 -0.04 2.03 2.16 1nzyA1 MET 222 HG2 0.36 -0.04 -0.05 -0.04 2.63 2.86 1nzyA1 MET 222 HG3 0.44 0.05 -0.08 -0.04 2.56 2.93 1nzyA1 MET 222 HE3 0.20 0.05 0.01 -0.04 2.10 2.32 1nzyA1 GLN 223 H 0.07 0.45 -0.16 -0.55 8.47 8.29 1nzyA1 GLN 223 HA 0.05 0.18 1.03 -0.75 4.36 4.87 1nzyA1 GLN 223 HB2 0.09 0.01 0.04 -0.04 2.15 2.25 1nzyA1 GLN 223 HB3 0.10 -0.09 0.02 -0.04 2.02 2.00 1nzyA1 GLN 223 HG2 0.11 -0.04 -0.09 -0.04 2.40 2.33 1nzyA1 GLN 223 HG3 0.10 0.13 -0.24 -0.04 2.39 2.34 1nzyA1 GLN 223 HE21 -0.02 -0.02 -0.09 -0.04 6.97 6.81 1nzyA1 GLN 223 HE22 0.10 -0.02 -0.07 -0.04 7.69 7.66 1nzyA1 PRO 224 HA -0.02 0.16 0.51 -0.51 4.44 4.59 1nzyA1 PRO 224 HB2 -0.01 -0.13 0.08 -0.04 2.28 2.18 1nzyA1 PRO 224 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 1nzyA1 PRO 224 HG2 0.01 -0.14 0.08 -0.04 2.03 1.94 1nzyA1 PRO 224 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1nzyA1 PRO 224 HD2 0.05 0.08 0.24 -0.04 3.68 4.01 1nzyA1 PRO 224 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 1nzyA1 VAL 225 H -0.02 0.17 0.19 -0.55 8.24 8.04 1nzyA1 VAL 225 HA -0.00 0.16 0.43 -0.75 4.13 3.96 1nzyA1 VAL 225 HB -0.02 0.08 0.17 -0.04 2.12 2.31 1nzyA1 VAL 225 HG13 -0.02 0.00 0.05 -0.04 0.97 0.96 1nzyA1 VAL 225 HG23 -0.01 0.02 0.00 -0.04 0.95 0.91 1nzyA1 GLU 226 H -0.02 0.11 -0.09 -0.55 8.60 8.05 1nzyA1 GLU 226 HA -0.03 0.09 0.43 -0.75 4.29 4.02 1nzyA1 GLU 226 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 1nzyA1 GLU 226 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 1nzyA1 GLU 226 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1nzyA1 GLU 226 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 1nzyA1 GLU 227 H -0.01 0.21 -0.34 -0.55 8.60 7.91 1nzyA1 GLU 227 HA -0.13 0.09 0.61 -0.75 4.29 4.10 1nzyA1 GLU 227 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 1nzyA1 GLU 227 HB3 0.06 0.15 0.09 -0.04 1.99 2.25 1nzyA1 GLU 227 HG2 0.28 0.01 -0.18 -0.04 2.34 2.41 1nzyA1 GLU 227 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 1nzyA1 CYS 228 H 0.03 0.52 -0.05 -0.55 8.50 8.45 1nzyA1 CYS 228 HA 0.17 0.05 0.36 -0.75 4.58 4.41 1nzyA1 CYS 228 HB2 0.02 0.12 0.18 -0.04 2.97 3.25 1nzyA1 CYS 228 HB3 0.04 -0.03 -0.06 -0.04 2.97 2.87 1nzyA1 THR 229 H -0.02 0.51 -0.18 -0.55 8.28 8.04 1nzyA1 THR 229 HA -0.01 0.06 0.51 -0.75 4.39 4.19 1nzyA1 THR 229 HB -0.03 -0.04 0.06 -0.04 4.32 4.27 1nzyA1 THR 229 HG23 -0.02 0.05 0.02 -0.04 1.22 1.24 1nzyA1 GLU 230 H -0.14 0.32 -0.37 -0.55 8.60 7.87 1nzyA1 GLU 230 HA -0.14 0.02 0.44 -0.75 4.29 3.86 1nzyA1 GLU 230 HB2 -0.23 -0.00 0.15 -0.04 2.09 1.96 1nzyA1 GLU 230 HB3 -0.49 0.14 0.21 -0.04 1.99 1.82 1nzyA1 GLU 230 HG2 -0.47 -0.02 -0.02 -0.04 2.34 1.79 1nzyA1 GLU 230 HG3 -0.73 0.03 -0.39 -0.04 2.34 1.21 1nzyA1 PHE 231 H -0.22 0.48 -0.15 -0.55 8.34 7.90 1nzyA1 PHE 231 HA -0.01 0.02 0.51 -0.75 4.62 4.39 1nzyA1 PHE 231 HB2 -0.01 0.13 0.10 -0.04 3.15 3.33 1nzyA1 PHE 231 HB3 -0.01 -0.01 0.03 -0.04 3.06 3.03 1nzyA1 PHE 231 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 1nzyA1 PHE 231 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.28 1nzyA1 PHE 231 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1nzyA1 GLU 232 H 0.05 0.43 -0.21 -0.55 8.60 8.33 1nzyA1 GLU 232 HA 0.02 0.07 0.49 -0.75 4.29 4.12 1nzyA1 GLU 232 HB2 -0.01 0.02 0.20 -0.04 2.09 2.26 1nzyA1 GLU 232 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.87 1nzyA1 GLU 232 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 1nzyA1 GLU 232 HG3 0.02 0.21 0.04 -0.04 2.34 2.57 1nzyA1 ILE 233 H -0.02 0.79 -0.08 -0.55 8.25 8.39 1nzyA1 ILE 233 HA -0.02 -0.03 0.47 -0.75 4.18 3.84 1nzyA1 ILE 233 HB -0.04 0.10 0.19 -0.04 1.89 2.09 1nzyA1 ILE 233 HG12 -0.03 -0.07 0.05 -0.04 1.49 1.40 1nzyA1 ILE 233 HG13 -0.03 0.12 0.14 -0.04 1.21 1.39 1nzyA1 ILE 233 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.80 1nzyA1 ILE 233 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 1nzyA1 GLN 234 H 0.01 0.53 -0.15 -0.55 8.47 8.31 1nzyA1 GLN 234 HA 0.01 -0.02 0.39 -0.75 4.36 3.98 1nzyA1 GLN 234 HB2 0.11 0.16 0.13 -0.04 2.15 2.51 1nzyA1 GLN 234 HB3 0.07 -0.04 0.01 -0.04 2.02 2.02 1nzyA1 GLN 234 HG2 0.02 -0.07 0.05 -0.04 2.40 2.36 1nzyA1 GLN 234 HG3 -0.01 0.21 0.10 -0.04 2.39 2.65 1nzyA1 GLN 234 HE21 0.12 -0.03 -0.03 -0.04 6.97 6.99 1nzyA1 GLN 234 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.53 1nzyA1 ASN 235 H 0.03 0.42 -0.37 -0.55 8.53 8.07 1nzyA1 ASN 235 HA 0.02 -0.00 0.50 -0.75 4.76 4.53 1nzyA1 ASN 235 HB2 -0.01 0.19 0.24 -0.04 2.88 3.26 1nzyA1 ASN 235 HB3 -0.02 -0.07 0.05 -0.04 2.79 2.71 1nzyA1 ASN 235 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 1nzyA1 ASN 235 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 1nzyA1 VAL 236 H -0.02 0.61 0.01 -0.55 8.24 8.29 1nzyA1 VAL 236 HA -0.07 -0.00 0.37 -0.75 4.13 3.68 1nzyA1 VAL 236 HB -0.04 0.08 0.22 -0.04 2.12 2.34 1nzyA1 VAL 236 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.72 1nzyA1 VAL 236 HG23 -0.05 0.05 0.00 -0.04 0.95 0.92 1nzyA1 ILE 237 H -0.02 0.68 -0.04 -0.55 8.25 8.32 1nzyA1 ILE 237 HA -0.04 -0.01 0.38 -0.75 4.18 3.75 1nzyA1 ILE 237 HB -0.00 0.10 0.11 -0.04 1.89 2.06 1nzyA1 ILE 237 HG12 -0.02 0.21 0.07 -0.04 1.49 1.71 1nzyA1 ILE 237 HG13 -0.01 -0.05 -0.01 -0.04 1.21 1.10 1nzyA1 ILE 237 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1nzyA1 ILE 237 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 1nzyA1 ALA 238 H 0.01 0.51 -0.24 -0.55 8.40 8.14 1nzyA1 ALA 238 HA 0.03 0.01 0.48 -0.75 4.34 4.11 1nzyA1 ALA 238 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 1nzyA1 SER 239 H 0.01 0.79 -0.02 -0.55 8.46 8.69 1nzyA1 SER 239 HA 0.14 -0.04 0.49 -0.75 4.49 4.33 1nzyA1 SER 239 HB2 0.03 -0.10 0.07 -0.04 3.95 3.91 1nzyA1 SER 239 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 1nzyA1 VAL 240 H -0.10 0.61 -0.09 -0.55 8.24 8.11 1nzyA1 VAL 240 HA -0.32 0.06 0.58 -0.75 4.13 3.69 1nzyA1 VAL 240 HB -0.39 -0.07 0.15 -0.04 2.12 1.78 1nzyA1 VAL 240 HG13 -0.71 0.03 0.01 -0.04 0.97 0.25 1nzyA1 VAL 240 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.82 1nzyA1 THR 241 H 0.05 0.29 -0.58 -0.55 8.28 7.49 1nzyA1 THR 241 HA 0.08 0.05 0.70 -0.75 4.39 4.46 1nzyA1 THR 241 HB 0.04 0.18 0.19 -0.04 4.32 4.69 1nzyA1 THR 241 HG23 0.02 -0.04 -0.04 -0.04 1.22 1.12 1nzyA1 HIS 242 H 0.19 0.24 -0.08 -0.55 8.41 8.22 1nzyA1 HIS 242 HA 0.00 0.07 0.56 -0.75 4.63 4.50 1nzyA1 HIS 242 HB2 -0.01 0.16 0.23 -0.04 3.26 3.60 1nzyA1 HIS 242 HB3 0.09 0.11 0.24 -0.04 3.20 3.59 1nzyA1 HIS 242 HD2 -0.29 0.03 0.05 -0.04 6.97 6.72 1nzyA1 HIS 242 HE1 -0.11 0.04 0.05 -0.04 7.75 7.69 1nzyA1 PRO 243 HA 0.09 0.10 0.38 -0.51 4.44 4.50 1nzyA1 PRO 243 HB2 0.06 0.03 -0.02 -0.04 2.28 2.31 1nzyA1 PRO 243 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 1nzyA1 PRO 243 HG2 -0.18 0.03 0.10 -0.04 2.03 1.94 1nzyA1 PRO 243 HG3 -0.14 0.04 0.13 -0.04 2.03 2.02 1nzyA1 PRO 243 HD2 -1.37 0.06 0.27 -0.04 3.68 2.60 1nzyA1 PRO 243 HD3 -0.29 0.21 0.29 -0.04 3.65 3.82 1nzyA1 HIS 244 H 0.95 0.07 -0.37 -0.55 8.41 8.52 1nzyA1 HIS 244 HA 0.15 0.07 0.39 -0.75 4.63 4.48 1nzyA1 HIS 244 HB2 0.06 -0.02 0.09 -0.04 3.26 3.35 1nzyA1 HIS 244 HB3 0.04 0.03 0.04 -0.04 3.20 3.27 1nzyA1 HIS 244 HD2 0.16 0.01 -0.21 -0.04 6.97 6.89 1nzyA1 HIS 244 HE1 0.06 0.06 0.03 -0.04 7.75 7.86 1nzyA1 PHE 245 H 0.40 0.40 -0.26 -0.55 8.34 8.33 1nzyA1 PHE 245 HA 0.07 0.05 0.45 -0.75 4.62 4.43 1nzyA1 PHE 245 HB2 0.14 0.10 0.08 -0.04 3.15 3.42 1nzyA1 PHE 245 HB3 0.10 0.19 0.13 -0.04 3.06 3.44 1nzyA1 PHE 245 HD2 0.06 0.09 0.01 -0.04 7.28 7.40 1nzyA1 PHE 245 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 1nzyA1 PHE 245 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1nzyA1 MET 246 H 0.07 0.25 -0.03 -0.55 8.47 8.21 1nzyA1 MET 246 HA -0.56 -0.01 0.38 -0.75 4.52 3.58 1nzyA1 MET 246 HB2 -0.03 0.08 0.11 -0.04 2.15 2.27 1nzyA1 MET 246 HB3 -0.09 -0.05 -0.00 -0.04 2.03 1.85 1nzyA1 MET 246 HG2 0.09 0.10 0.07 -0.04 2.63 2.86 1nzyA1 MET 246 HG3 0.02 0.00 0.04 -0.04 2.56 2.59 1nzyA1 MET 246 HE3 -0.11 -0.03 0.04 -0.04 2.10 1.96 1nzyA1 PRO 247 HA -0.10 0.01 0.50 -0.51 4.44 4.34 1nzyA1 PRO 247 HB2 -0.13 0.10 0.02 -0.04 2.28 2.23 1nzyA1 PRO 247 HB3 -0.08 -0.02 0.10 -0.04 2.02 1.98 1nzyA1 PRO 247 HG2 -0.06 0.10 0.06 -0.04 2.03 2.09 1nzyA1 PRO 247 HG3 -0.05 -0.03 0.05 -0.04 2.03 1.96 1nzyA1 PRO 247 HD2 -0.07 0.23 -0.41 -0.04 3.68 3.40 1nzyA1 PRO 247 HD3 -0.05 0.03 0.06 -0.04 3.65 3.66 1nzyA1 CYS 248 H -0.21 0.53 -0.19 -0.55 8.50 8.08 1nzyA1 CYS 248 HA -0.08 0.02 0.46 -0.75 4.58 4.23 1nzyA1 CYS 248 HB2 -0.04 0.12 0.15 -0.04 2.97 3.15 1nzyA1 CYS 248 HB3 0.03 -0.05 0.01 -0.04 2.97 2.91 1nzyA1 LEU 249 H -0.43 0.48 -0.06 -0.55 8.37 7.81 1nzyA1 LEU 249 HA -0.06 0.02 0.43 -0.75 4.35 3.99 1nzyA1 LEU 249 HB2 -0.99 0.00 0.07 -0.04 1.64 0.68 1nzyA1 LEU 249 HB3 -0.46 0.14 0.18 -0.04 1.64 1.46 1nzyA1 LEU 249 HG -0.05 -0.01 -0.22 -0.04 1.64 1.31 1nzyA1 LEU 249 HD13 0.09 -0.01 0.04 -0.04 0.93 1.00 1nzyA1 LEU 249 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1nzyA1 THR 250 H -0.14 0.64 -0.16 -0.55 8.28 8.07 1nzyA1 THR 250 HA -0.02 -0.01 0.39 -0.75 4.39 3.99 1nzyA1 THR 250 HB -0.07 0.17 0.22 -0.04 4.32 4.60 1nzyA1 THR 250 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1nzyA1 ARG 251 H -0.04 0.52 -0.10 -0.55 8.46 8.28 1nzyA1 ARG 251 HA 0.03 -0.00 0.36 -0.75 4.34 3.98 1nzyA1 ARG 251 HB2 -0.04 0.15 0.20 -0.04 1.90 2.17 1nzyA1 ARG 251 HB3 -0.18 -0.05 0.02 -0.04 1.80 1.55 1nzyA1 ARG 251 HG2 -0.13 -0.04 0.09 -0.04 1.67 1.55 1nzyA1 ARG 251 HG3 -0.14 0.03 0.04 -0.04 1.67 1.55 1nzyA1 ARG 251 HD2 -0.52 0.00 0.01 -0.04 3.22 2.67 1nzyA1 ARG 251 HD3 -0.73 -0.02 0.04 -0.04 3.22 2.46 1nzyA1 PHE 252 H 0.16 0.56 -0.24 -0.55 8.34 8.26 1nzyA1 PHE 252 HA 0.08 0.26 0.36 -0.75 4.62 4.57 1nzyA1 PHE 252 HB2 0.03 0.02 0.10 -0.04 3.15 3.26 1nzyA1 PHE 252 HB3 0.01 0.07 0.13 -0.04 3.06 3.22 1nzyA1 PHE 252 HD2 0.04 0.13 -0.11 -0.04 7.28 7.29 1nzyA1 PHE 252 HE2 0.03 -0.08 -0.04 -0.04 7.38 7.25 1nzyA1 PHE 252 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.24 1nzyA1 LEU 253 H 0.10 0.63 -0.16 -0.55 8.37 8.40 1nzyA1 LEU 253 HA -0.12 -0.00 0.52 -0.75 4.35 3.99 1nzyA1 LEU 253 HB2 0.03 0.12 0.16 -0.04 1.64 1.91 1nzyA1 LEU 253 HB3 0.01 -0.09 0.09 -0.04 1.64 1.60 1nzyA1 LEU 253 HG 0.20 0.14 0.06 -0.04 1.64 2.00 1nzyA1 LEU 253 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.87 1nzyA1 LEU 253 HD23 0.16 -0.02 0.02 -0.04 0.89 1.01 1nzyA1 ASP 254 H -0.00 0.36 -0.54 -0.55 8.40 7.67 1nzyA1 ASP 254 HA -0.05 0.06 0.66 -0.75 4.63 4.54 1nzyA1 ASP 254 HB2 0.03 0.01 0.06 -0.04 2.71 2.77 1nzyA1 ASP 254 HB3 0.17 0.03 0.16 -0.04 2.70 3.02 1nzyA1 GLY 255 H -0.30 0.35 -0.67 -0.55 8.43 7.27 1nzyA1 GLY 255 HA2 -0.31 -0.04 0.27 -0.51 4.01 3.42 1nzyA1 GLY 255 HA3 -0.26 0.01 0.42 -0.51 4.01 3.66 1nzyA1 HIS 256 H 0.07 0.67 -0.18 -0.55 8.41 8.42 1nzyA1 HIS 256 HA -0.01 0.01 0.70 -0.75 4.63 4.58 1nzyA1 HIS 256 HB2 0.03 -0.05 -0.15 -0.04 3.26 3.05 1nzyA1 HIS 256 HB3 0.03 0.00 -0.03 -0.04 3.20 3.16 1nzyA1 HIS 256 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.88 1nzyA1 HIS 256 HE1 -0.03 -0.03 0.04 -0.04 7.75 7.69 1nzyA1 ARG 257 H 0.08 0.13 0.18 -0.55 8.46 8.30 1nzyA1 ARG 257 HA 0.31 0.07 0.43 -0.75 4.34 4.39 1nzyA1 ARG 257 HB2 0.08 0.02 0.12 -0.04 1.90 2.08 1nzyA1 ARG 257 HB3 0.11 -0.14 0.05 -0.04 1.80 1.78 1nzyA1 ARG 257 HG2 0.11 -0.01 0.03 -0.04 1.67 1.77 1nzyA1 ARG 257 HG3 0.03 0.18 0.07 -0.04 1.67 1.90 1nzyA1 ARG 257 HD2 0.03 0.00 0.05 -0.04 3.22 3.26 1nzyA1 ARG 257 HD3 0.05 -0.04 0.02 -0.04 3.22 3.21 1nzyA1 ALA 258 H 0.21 0.15 0.16 -0.55 8.40 8.37 1nzyA1 ALA 258 HA 0.11 0.21 0.58 -0.75 4.34 4.49 1nzyA1 ALA 258 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1nzyA1 ASP 259 H 0.09 -0.01 -0.51 -0.55 8.40 7.42 1nzyA1 ASP 259 HA 0.05 0.20 0.64 -0.75 4.63 4.77 1nzyA1 ASP 259 HB2 0.04 0.02 0.11 -0.04 2.71 2.84 1nzyA1 ASP 259 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1nzyA1 ARG 260 H 0.08 0.18 -0.53 -0.55 8.46 7.63 1nzyA1 ARG 260 HA 0.05 0.03 0.42 -0.75 4.34 4.09 1nzyA1 ARG 260 HB2 0.08 -0.01 0.05 -0.04 1.90 1.98 1nzyA1 ARG 260 HB3 0.07 0.01 0.01 -0.04 1.80 1.85 1nzyA1 ARG 260 HG2 0.05 0.22 -0.22 -0.04 1.67 1.68 1nzyA1 ARG 260 HG3 0.05 -0.07 0.01 -0.04 1.67 1.62 1nzyA1 ARG 260 HD2 0.04 0.00 -0.05 -0.04 3.22 3.17 1nzyA1 ARG 260 HD3 0.06 -0.07 -0.03 -0.04 3.22 3.14 1nzyA1 PRO 261 HA 0.04 0.09 0.37 -0.51 4.44 4.42 1nzyA1 PRO 261 HB2 0.03 -0.04 -0.40 -0.04 2.28 1.83 1nzyA1 PRO 261 HB3 0.03 0.08 0.00 -0.04 2.02 2.09 1nzyA1 PRO 261 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.98 1nzyA1 PRO 261 HG3 0.03 0.02 0.03 -0.04 2.03 2.08 1nzyA1 PRO 261 HD2 0.04 0.01 0.20 -0.04 3.68 3.88 1nzyA1 PRO 261 HD3 0.04 0.31 0.24 -0.04 3.65 4.20 1nzyA1 GLN 262 H 0.03 0.08 0.16 -0.55 8.47 8.19 1nzyA1 GLN 262 HA 0.03 0.16 0.62 -0.75 4.36 4.43 1nzyA1 GLN 262 HB2 0.02 -0.05 0.10 -0.04 2.15 2.18 1nzyA1 GLN 262 HB3 0.02 0.04 0.00 -0.04 2.02 2.04 1nzyA1 GLN 262 HG2 0.03 0.05 -0.04 -0.04 2.40 2.41 1nzyA1 GLN 262 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 1nzyA1 GLN 262 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 1nzyA1 GLN 262 HE22 0.06 0.07 -0.10 -0.04 7.69 7.67 1nzyA1 VAL 263 H 0.03 0.07 0.06 -0.55 8.24 7.84 1nzyA1 VAL 263 HA 0.02 0.19 0.75 -0.75 4.13 4.34 1nzyA1 VAL 263 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 1nzyA1 VAL 263 HG13 0.01 0.00 -0.16 -0.04 0.97 0.79 1nzyA1 VAL 263 HG23 0.01 0.00 -0.35 -0.04 0.95 0.57 1nzyA1 GLU 264 H 0.02 0.22 0.00 -0.55 8.60 8.30 1nzyA1 GLU 264 HA 0.03 0.19 0.91 -0.75 4.29 4.66 1nzyA1 GLU 264 HB2 0.02 0.03 -0.04 -0.04 2.09 2.06 1nzyA1 GLU 264 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1nzyA1 GLU 264 HG2 0.03 -0.05 -0.13 -0.04 2.34 2.15 1nzyA1 GLU 264 HG3 0.03 0.05 -0.22 -0.04 2.34 2.17 1nzyA1 LEU 265 H 0.05 0.23 0.03 -0.55 8.37 8.13 1nzyA1 LEU 265 HA 0.07 0.15 0.70 -0.75 4.35 4.52 1nzyA1 LEU 265 HB2 0.07 -0.02 0.11 -0.04 1.64 1.76 1nzyA1 LEU 265 HB3 0.13 0.10 -0.11 -0.04 1.64 1.72 1nzyA1 LEU 265 HG 0.05 -0.00 -0.16 -0.04 1.64 1.48 1nzyA1 LEU 265 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1nzyA1 LEU 265 HD23 0.08 0.00 -0.15 -0.04 0.89 0.78 1nzyA1 PRO 266 HA 0.08 0.05 0.36 -0.51 4.44 4.42 1nzyA1 PRO 266 HB2 0.22 -0.09 -0.10 -0.04 2.28 2.27 1nzyA1 PRO 266 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 1nzyA1 PRO 266 HG2 -0.25 -0.03 0.01 -0.04 2.03 1.72 1nzyA1 PRO 266 HG3 -0.05 0.06 0.02 -0.04 2.03 2.02 1nzyA1 PRO 266 HD2 0.02 0.06 0.16 -0.04 3.68 3.87 1nzyA1 PRO 266 HD3 -0.00 0.48 0.16 -0.04 3.65 4.25 1nzyA1 ALA 267 H 0.10 0.08 0.15 -0.55 8.40 8.18 1nzyA1 ALA 267 HA 0.07 0.13 0.36 -0.75 4.34 4.15 1nzyA1 ALA 267 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 1nzyA1 GLY 268 H 0.22 -0.07 -0.21 -0.55 8.43 7.83 1nzyA1 GLY 268 HA2 0.28 -0.11 0.28 -0.51 4.01 3.96 1nzyA1 GLY 268 HA3 -0.30 0.22 0.45 -0.51 4.01 3.88 1nzyA1 VAL 269 H -0.11 0.58 0.20 -0.55 8.24 8.37 1nzyA1 VAL 269 HA -0.00 0.26 0.73 -0.75 4.13 4.36 1nzyA1 VAL 269 HB 0.00 0.02 0.02 -0.04 2.12 2.12 1nzyA1 VAL 269 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1nzyA1 VAL 269 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75