============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 18 0.840 53.087 56.297 25.590 -99.200 -91.000 TYR 20 0.840 42.816 55.147 22.532 -99.200 -91.000 HIS 39 0.900 55.653 65.642 34.757 -99.200 -91.000 TRP 59 1.040 47.880 52.618 31.858 -99.200 -91.000 TRP6 59 1.020 49.225 53.557 30.166 -99.200 -91.000 HIS 65 0.900 54.329 58.326 36.918 -99.200 -91.000 PHE 71 1.000 38.247 64.433 22.597 -99.200 -91.000 HIS 75 0.900 35.362 60.520 12.176 -99.200 -91.000 TRP 76 1.040 29.702 62.953 12.423 -99.200 -91.000 TRP6 76 1.020 27.885 61.537 12.887 -99.200 -91.000 HIS 77 0.900 30.759 58.386 11.927 -99.200 -91.000 TYR 86 0.840 36.416 60.476 32.461 -99.200 -91.000 TYR 95 0.840 41.571 73.671 22.211 -99.200 -91.000 HIS 114 0.900 37.969 76.244 23.724 -99.200 -91.000 PHE 116 1.000 40.033 72.997 13.656 -99.200 -91.000 TYR 132 0.840 47.461 71.254 8.836 -99.200 -91.000 TYR 133 0.840 37.296 69.779 5.698 -99.200 -91.000 HIS 138 0.900 34.796 57.293 8.435 -99.200 -91.000 TRP 146 1.040 52.608 67.417 10.552 -99.200 -91.000 TRP6 146 1.020 53.416 65.242 10.156 -99.200 -91.000 PHE 154 1.000 44.104 59.631 15.476 -99.200 -91.000 TRP 178 1.040 38.593 58.673 1.817 -99.200 -91.000 TRP6 178 1.020 37.254 56.957 2.730 -99.200 -91.000 PHE 189 1.000 50.053 66.367 7.139 -99.200 -91.000 TYR 194 0.840 56.358 54.717 13.996 -99.200 -91.000 HIS 199 0.900 37.707 51.994 13.318 -99.200 -91.000 TYR 202 0.840 52.020 51.570 14.872 -99.200 -91.000 HIS 210 0.900 45.907 49.129 1.495 -99.200 -91.000 TYR 218 0.840 32.153 52.105 -2.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4znbB1 VAL 22 H -0.02 0.46 0.15 -0.55 8.24 8.28 4znbB1 VAL 22 HA 0.01 0.15 0.87 -0.75 4.13 4.41 4znbB1 VAL 22 HB -0.02 -0.01 0.22 -0.04 2.12 2.26 4znbB1 VAL 22 HG13 0.12 0.03 -0.09 -0.04 0.97 0.98 4znbB1 VAL 22 HG23 0.12 0.00 -0.00 -0.04 0.95 1.03 4znbB1 LYS 23 H -0.03 0.18 0.08 -0.55 8.42 8.10 4znbB1 LYS 23 HA -0.11 0.01 0.69 -0.75 4.32 4.16 4znbB1 ILE 24 H -0.22 0.64 0.49 -0.55 8.25 8.61 4znbB1 ILE 24 HA -0.27 0.15 0.78 -0.75 4.18 4.09 4znbB1 ILE 24 HB -0.38 -0.02 -0.02 -0.04 1.89 1.42 4znbB1 ILE 24 HG12 -1.83 0.03 -0.10 -0.04 1.49 -0.45 4znbB1 ILE 24 HG13 -0.76 0.09 -0.11 -0.04 1.21 0.38 4znbB1 ILE 24 HG23 -0.35 -0.02 -0.14 -0.04 0.93 0.39 4znbB1 ILE 24 HD13 -1.20 -0.02 -0.14 -0.04 0.88 -0.52 4znbB1 SER 25 H -0.13 0.48 0.32 -0.55 8.46 8.59 4znbB1 ASP 26 H -0.03 0.16 0.13 -0.55 8.40 8.11 4znbB1 ASP 26 HA -0.03 0.12 0.41 -0.75 4.63 4.39 4znbB1 ASP 26 HB2 -0.02 -0.05 0.15 -0.04 2.71 2.75 4znbB1 ASP 26 HB3 -0.02 0.04 0.01 -0.04 2.70 2.69 4znbB1 ASP 27 H -0.04 -0.01 -0.26 -0.55 8.40 7.54 4znbB1 ASP 27 HA -0.02 0.32 1.05 -0.75 4.63 5.22 4znbB1 ASP 27 HB2 -0.01 0.12 0.32 -0.04 2.71 3.10 4znbB1 ASP 27 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.66 4znbB1 ILE 28 H -0.07 0.39 -0.15 -0.55 8.25 7.87 4znbB1 ILE 28 HA -0.04 0.42 1.03 -0.75 4.18 4.83 4znbB1 ILE 28 HB -0.17 -0.13 0.03 -0.04 1.89 1.58 4znbB1 ILE 28 HG12 -0.09 0.09 0.02 -0.04 1.49 1.47 4znbB1 ILE 28 HG13 -0.08 -0.20 -0.61 -0.04 1.21 0.28 4znbB1 ILE 28 HG23 -0.22 0.02 -0.13 -0.04 0.93 0.56 4znbB1 ILE 28 HD13 -0.15 -0.02 -0.04 -0.04 0.88 0.63 4znbB1 SER 29 H -0.04 0.59 0.39 -0.55 8.46 8.86 4znbB1 SER 29 HA -0.17 0.16 0.95 -0.75 4.49 4.67 4znbB1 SER 29 HB2 -0.06 0.04 -0.19 -0.04 3.95 3.70 4znbB1 SER 29 HB3 -0.05 -0.02 -0.16 -0.04 3.93 3.66 4znbB1 ILE 30 H -0.17 0.60 0.25 -0.55 8.25 8.38 4znbB1 ILE 30 HA -0.00 0.17 1.03 -0.75 4.18 4.62 4znbB1 ILE 30 HB -0.30 -0.05 -0.21 -0.04 1.89 1.29 4znbB1 ILE 30 HG12 0.20 0.00 -0.29 -0.04 1.49 1.36 4znbB1 ILE 30 HG13 0.10 0.07 -0.34 -0.04 1.21 0.99 4znbB1 ILE 30 HG23 -0.75 0.02 -0.01 -0.04 0.93 0.14 4znbB1 ILE 30 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.63 4znbB1 THR 31 H 0.03 0.72 0.37 -0.55 8.28 8.85 4znbB1 THR 31 HA 0.04 0.12 0.97 -0.75 4.39 4.77 4znbB1 THR 31 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 4znbB1 THR 31 HG23 0.02 0.08 -0.08 -0.04 1.22 1.20 4znbB1 GLN 32 H -0.00 0.14 0.16 -0.55 8.47 8.23 4znbB1 GLN 32 HA -0.57 0.05 0.56 -0.75 4.36 3.65 4znbB1 GLN 32 HB2 -0.16 -0.00 0.10 -0.04 2.15 2.05 4znbB1 GLN 32 HB3 -0.15 -0.02 0.09 -0.04 2.02 1.90 4znbB1 GLN 32 HG2 -0.39 -0.16 0.06 -0.04 2.40 1.87 4znbB1 GLN 32 HG3 -1.24 0.06 0.08 -0.04 2.39 1.25 4znbB1 GLN 32 HE21 -0.04 -0.09 -0.01 -0.04 6.97 6.78 4znbB1 GLN 32 HE22 -0.26 0.32 0.09 -0.04 7.69 7.80 4znbB1 LEU 33 H -0.43 0.70 0.51 -0.55 8.37 8.60 4znbB1 LEU 33 HA -0.42 0.20 0.97 -0.75 4.35 4.34 4znbB1 LEU 33 HB2 -0.32 0.01 -0.13 -0.04 1.64 1.16 4znbB1 LEU 33 HB3 -0.52 -0.05 0.06 -0.04 1.64 1.09 4znbB1 LEU 33 HG -0.46 0.01 -0.19 -0.04 1.64 0.97 4znbB1 LEU 33 HD13 -0.63 -0.03 -0.11 -0.04 0.93 0.12 4znbB1 LEU 33 HD23 -1.14 0.05 -0.16 -0.04 0.89 -0.40 4znbB1 SER 34 H -0.30 0.42 0.33 -0.55 8.46 8.37 4znbB1 SER 34 HA -0.06 0.11 0.30 -0.75 4.49 4.09 4znbB1 SER 34 HB2 -0.04 -0.04 0.27 -0.04 3.95 4.09 4znbB1 SER 34 HB3 -0.03 0.33 0.16 -0.04 3.93 4.35 4znbB1 ASP 35 H -0.05 0.18 0.18 -0.55 8.40 8.15 4znbB1 ASP 35 HA -0.06 0.12 0.37 -0.75 4.63 4.32 4znbB1 ASP 35 HB2 -0.03 -0.03 0.21 -0.04 2.71 2.82 4znbB1 ASP 35 HB3 -0.02 0.06 0.08 -0.04 2.70 2.78 4znbB1 LYS 36 H -0.05 -0.02 -0.08 -0.55 8.42 7.71 4znbB1 LYS 36 HA 0.05 0.27 0.77 -0.75 4.32 4.65 4znbB1 LYS 36 HB2 -0.04 -0.07 0.07 -0.04 1.87 1.78 4znbB1 LYS 36 HB3 -0.01 0.17 0.22 -0.04 1.79 2.14 4znbB1 LYS 36 HG2 -0.02 0.09 -0.00 -0.04 1.46 1.49 4znbB1 LYS 36 HG3 -0.03 -0.14 -0.03 -0.04 1.46 1.22 4znbB1 LYS 36 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.58 4znbB1 LYS 36 HD3 -0.03 0.07 0.07 -0.04 1.68 1.74 4znbB1 LYS 36 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.95 4znbB1 LYS 36 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 4znbB1 VAL 37 H -0.11 0.00 -0.22 -0.55 8.24 7.36 4znbB1 VAL 37 HA 0.03 0.36 1.18 -0.75 4.13 4.95 4znbB1 VAL 37 HB -0.13 -0.04 -0.06 -0.04 2.12 1.85 4znbB1 VAL 37 HG13 -0.10 0.01 -0.19 -0.04 0.97 0.64 4znbB1 VAL 37 HG23 -0.08 -0.02 -0.15 -0.04 0.95 0.66 4znbB1 TYR 38 H 0.15 0.52 0.37 -0.55 8.29 8.77 4znbB1 TYR 38 HA -0.08 0.12 0.94 -0.75 4.56 4.79 4znbB1 TYR 38 HB2 0.05 -0.01 0.05 -0.04 3.06 3.11 4znbB1 TYR 38 HB3 0.03 -0.00 -0.13 -0.04 2.98 2.84 4znbB1 TYR 38 HD2 0.06 0.04 -0.28 -0.04 7.15 6.92 4znbB1 TYR 38 HE2 0.10 0.05 -0.11 -0.04 6.85 6.84 4znbB1 THR 39 H -0.01 0.68 0.32 -0.55 8.28 8.72 4znbB1 THR 39 HA -0.15 0.22 1.14 -0.75 4.39 4.85 4znbB1 THR 39 HB -0.24 -0.06 -0.01 -0.04 4.32 3.98 4znbB1 THR 39 HG23 -0.26 -0.01 0.05 -0.04 1.22 0.96 4znbB1 TYR 40 H -0.32 0.47 0.23 -0.55 8.29 8.12 4znbB1 TYR 40 HA -0.07 0.17 1.24 -0.75 4.56 5.14 4znbB1 TYR 40 HB2 -0.12 0.07 0.12 -0.04 3.06 3.08 4znbB1 TYR 40 HB3 -0.10 -0.05 -0.11 -0.04 2.98 2.69 4znbB1 TYR 40 HD2 -0.06 -0.03 -0.40 -0.04 7.15 6.63 4znbB1 TYR 40 HE2 -0.02 0.08 -0.20 -0.04 6.85 6.68 4znbB1 VAL 41 H 0.18 0.56 0.33 -0.55 8.24 8.76 4znbB1 VAL 41 HA -0.00 0.31 0.89 -0.75 4.13 4.57 4znbB1 VAL 41 HB 0.03 -0.08 0.11 -0.04 2.12 2.14 4znbB1 VAL 41 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 4znbB1 VAL 41 HG23 0.01 0.01 -0.29 -0.04 0.95 0.64 4znbB1 SER 42 H 0.15 0.66 0.34 -0.55 8.46 9.05 4znbB1 SER 42 HA 0.05 0.36 1.23 -0.75 4.49 5.37 4znbB1 SER 42 HB2 0.03 -0.01 0.10 -0.04 3.95 4.02 4znbB1 SER 42 HB3 0.05 -0.02 0.04 -0.04 3.93 3.96 4znbB1 LEU 43 H 0.02 0.54 0.23 -0.55 8.37 8.61 4znbB1 LEU 43 HA 0.04 0.21 0.56 -0.75 4.35 4.40 4znbB1 LEU 43 HB2 0.00 -0.02 0.10 -0.04 1.64 1.69 4znbB1 LEU 43 HB3 0.01 -0.01 -0.17 -0.04 1.64 1.43 4znbB1 LEU 43 HG 0.03 -0.09 -0.24 -0.04 1.64 1.29 4znbB1 LEU 43 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 4znbB1 LEU 43 HD23 0.02 -0.01 -0.27 -0.04 0.89 0.59 4znbB1 ALA 44 H 0.03 0.58 0.15 -0.55 8.40 8.61 4znbB1 ALA 44 HA 0.01 0.06 0.66 -0.75 4.34 4.31 4znbB1 ALA 44 HB3 0.02 0.02 -0.06 -0.04 1.41 1.34 4znbB1 GLU 45 H 0.00 0.13 0.11 -0.55 8.60 8.29 4znbB1 ILE 46 H 0.00 0.18 -23.56 -0.55 8.25 -15.68 4znbB1 ILE 46 HA 0.00 0.25 0.77 -0.75 4.18 4.45 4znbB1 ILE 46 HB -0.01 0.04 0.14 -0.04 1.89 2.02 4znbB1 ILE 46 HG12 0.01 0.09 -0.30 -0.04 1.49 1.24 4znbB1 ILE 46 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.08 4znbB1 ILE 46 HG23 -0.01 -0.00 0.08 -0.04 0.93 0.96 4znbB1 ILE 46 HD13 0.00 0.04 -0.09 -0.04 0.88 0.79 4znbB1 MET 51 HA 0.01 -0.10 -0.13 -0.75 4.52 3.55 4znbB1 MET 51 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 4znbB1 MET 51 HB3 0.01 -0.01 -0.15 -0.04 2.03 1.84 4znbB1 MET 51 HG2 0.00 -0.04 0.00 -0.04 2.63 2.55 4znbB1 MET 51 HG3 0.00 0.04 -0.04 -0.04 2.56 2.52 4znbB1 MET 51 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 4znbB1 VAL 52 H 0.01 0.71 0.23 -0.55 8.24 8.64 4znbB1 VAL 52 HA 0.01 0.21 0.93 -0.75 4.13 4.52 4znbB1 VAL 52 HB 0.02 0.01 0.14 -0.04 2.12 2.24 4znbB1 VAL 52 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 4znbB1 VAL 52 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 4znbB1 PRO 53 HA 0.07 0.20 0.53 -0.51 4.44 4.73 4znbB1 PRO 53 HB2 0.06 -0.01 -0.06 -0.04 2.28 2.23 4znbB1 PRO 53 HB3 0.04 0.04 -0.02 -0.04 2.02 2.04 4znbB1 PRO 53 HG2 0.10 -0.04 0.13 -0.04 2.03 2.18 4znbB1 PRO 53 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 4znbB1 PRO 53 HD2 0.03 0.05 0.30 -0.04 3.68 4.02 4znbB1 PRO 53 HD3 0.03 0.30 0.24 -0.04 3.65 4.18 4znbB1 SER 54 H 0.07 0.32 0.32 -0.55 8.46 8.63 4znbB1 SER 54 HA -0.09 0.17 0.96 -0.75 4.49 4.77 4znbB1 SER 54 HB2 -0.07 0.13 0.13 -0.04 3.95 4.09 4znbB1 SER 54 HB3 0.12 -0.04 -0.03 -0.04 3.93 3.93 4znbB1 ASN 55 H -0.21 0.80 0.44 -0.55 8.53 9.02 4znbB1 ASN 55 HA -0.35 0.25 1.08 -0.75 4.76 4.99 4znbB1 ASN 55 HB2 -0.01 0.09 0.05 -0.04 2.88 2.98 4znbB1 ASN 55 HB3 -0.17 -0.02 0.08 -0.04 2.79 2.64 4znbB1 ASN 55 HD21 0.05 0.50 -0.16 -0.04 7.03 7.37 4znbB1 ASN 55 HD22 0.06 0.29 -0.29 -0.04 7.74 7.76 4znbB1 GLY 56 H -0.96 0.36 0.35 -0.55 8.43 7.64 4znbB1 GLY 56 HA2 -0.54 0.13 0.77 -0.51 4.01 3.86 4znbB1 GLY 56 HA3 -0.70 0.11 0.31 -0.51 4.01 3.22 4znbB1 MET 57 H -0.32 0.60 0.43 -0.55 8.47 8.62 4znbB1 MET 57 HA -0.20 0.26 1.20 -0.75 4.52 5.02 4znbB1 MET 57 HB2 -0.22 -0.09 0.09 -0.04 2.15 1.89 4znbB1 MET 57 HB3 -0.17 0.04 0.11 -0.04 2.03 1.97 4znbB1 MET 57 HG2 -1.54 -0.03 -0.12 -0.04 2.63 0.90 4znbB1 MET 57 HG3 -0.42 -0.04 -0.03 -0.04 2.56 2.02 4znbB1 MET 57 HE3 -0.12 -0.02 -0.14 -0.04 2.10 1.77 4znbB1 ILE 58 H 0.05 0.68 0.23 -0.55 8.25 8.66 4znbB1 ILE 58 HA 0.09 0.20 0.85 -0.75 4.18 4.57 4znbB1 ILE 58 HB 0.19 -0.08 0.05 -0.04 1.89 2.00 4znbB1 ILE 58 HG12 0.21 -0.06 -0.51 -0.04 1.49 1.09 4znbB1 ILE 58 HG13 0.10 -0.02 -0.18 -0.04 1.21 1.07 4znbB1 ILE 58 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 4znbB1 ILE 58 HD13 0.08 0.03 -0.03 -0.04 0.88 0.92 4znbB1 VAL 59 H 0.05 0.63 0.25 -0.55 8.24 8.62 4znbB1 VAL 59 HA 0.05 0.28 1.04 -0.75 4.13 4.74 4znbB1 VAL 59 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 4znbB1 VAL 59 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.81 4znbB1 VAL 59 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 4znbB1 ILE 60 H 0.06 0.71 0.36 -0.55 8.25 8.83 4znbB1 ILE 60 HA 0.03 0.37 1.23 -0.75 4.18 5.05 4znbB1 ILE 60 HB 0.07 0.02 0.08 -0.04 1.89 2.02 4znbB1 ILE 60 HG12 0.03 -0.04 -0.39 -0.04 1.49 1.05 4znbB1 ILE 60 HG13 0.11 0.04 -0.35 -0.04 1.21 0.96 4znbB1 ILE 60 HG23 0.00 -0.02 -0.28 -0.04 0.93 0.59 4znbB1 ILE 60 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 4znbB1 ASN 61 H -0.00 0.79 0.25 -0.55 8.53 9.02 4znbB1 ASN 61 HA -0.04 0.06 0.74 -0.75 4.76 4.77 4znbB1 ASN 61 HB2 -0.02 -0.01 -0.18 -0.04 2.88 2.63 4znbB1 ASN 61 HB3 -0.02 0.06 -0.03 -0.04 2.79 2.76 4znbB1 ASN 61 HD21 -0.02 0.09 -0.14 -0.04 7.03 6.92 4znbB1 ASN 61 HD22 -0.02 0.18 -0.17 -0.04 7.74 7.70 4znbB1 ASN 62 H -0.10 0.15 0.11 -0.55 8.53 8.15 4znbB1 ASN 62 HA -0.19 0.03 0.39 -0.75 4.76 4.23 4znbB1 ASN 62 HB2 -0.01 0.11 -0.03 -0.04 2.88 2.92 4znbB1 ASN 62 HB3 0.00 0.01 0.17 -0.04 2.79 2.94 4znbB1 ASN 62 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 4znbB1 ASN 62 HD22 -0.01 0.04 0.05 -0.04 7.74 7.79 4znbB1 HIS 63 H -0.30 0.08 -0.10 -0.55 8.41 7.55 4znbB1 HIS 63 HA 0.01 0.17 0.34 -0.75 4.63 4.39 4znbB1 HIS 63 HB2 0.00 0.12 -0.08 -0.04 3.26 3.27 4znbB1 HIS 63 HB3 0.00 0.00 0.18 -0.04 3.20 3.34 4znbB1 HIS 63 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.78 4znbB1 HIS 63 HE1 -0.03 0.00 0.03 -0.04 7.75 7.71 4znbB1 GLN 64 H 0.02 0.17 -0.49 -0.55 8.47 7.62 4znbB1 GLN 64 HA 0.05 0.16 1.02 -0.75 4.36 4.83 4znbB1 GLN 64 HB2 0.02 0.19 0.07 -0.04 2.15 2.39 4znbB1 GLN 64 HB3 0.03 -0.07 0.04 -0.04 2.02 1.97 4znbB1 GLN 64 HG2 0.04 -0.02 0.02 -0.04 2.40 2.41 4znbB1 GLN 64 HG3 0.06 0.09 -0.56 -0.04 2.39 1.94 4znbB1 GLN 64 HE21 0.03 -0.15 0.04 -0.04 6.97 6.84 4znbB1 GLN 64 HE22 0.05 0.54 0.15 -0.04 7.69 8.39 4znbB1 ALA 65 H 0.04 0.75 -0.07 -0.55 8.40 8.58 4znbB1 ALA 65 HA 0.04 0.47 1.18 -0.75 4.34 5.27 4znbB1 ALA 65 HB3 0.04 -0.02 -0.30 -0.04 1.41 1.08 4znbB1 ALA 66 H 0.05 0.77 0.33 -0.55 8.40 9.00 4znbB1 ALA 66 HA 0.10 0.15 0.91 -0.75 4.34 4.75 4znbB1 ALA 66 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.36 4znbB1 LEU 67 H 0.18 0.61 0.22 -0.55 8.37 8.83 4znbB1 LEU 67 HA 0.14 0.24 0.96 -0.75 4.35 4.94 4znbB1 LEU 67 HB2 0.15 -0.03 0.02 -0.04 1.64 1.73 4znbB1 LEU 67 HB3 0.28 -0.03 0.16 -0.04 1.64 2.01 4znbB1 LEU 67 HG 0.37 0.01 -0.35 -0.04 1.64 1.63 4znbB1 LEU 67 HD13 0.20 0.06 -0.01 -0.04 0.93 1.14 4znbB1 LEU 67 HD23 0.08 -0.04 -0.08 -0.04 0.89 0.80 4znbB1 LEU 68 H 0.07 0.46 0.15 -0.55 8.37 8.50 4znbB1 LEU 68 HA -0.00 0.10 0.92 -0.75 4.35 4.60 4znbB1 LEU 68 HB2 -0.18 -0.14 0.26 -0.04 1.64 1.54 4znbB1 LEU 68 HB3 0.20 0.06 0.10 -0.04 1.64 1.96 4znbB1 LEU 68 HG 0.00 0.02 -0.13 -0.04 1.64 1.48 4znbB1 LEU 68 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 4znbB1 LEU 68 HD23 0.04 0.00 -0.18 -0.04 0.89 0.71 4znbB1 ASP 69 H 0.03 0.15 0.02 -0.55 8.40 8.05 4znbB1 ASP 69 HA 0.30 -0.03 0.50 -0.75 4.63 4.65 4znbB1 ASP 69 HB2 0.17 0.23 0.50 -0.04 2.71 3.57 4znbB1 ASP 69 HB3 0.20 0.23 0.13 -0.04 2.70 3.21 4znbB1 THR 70 H 0.31 0.48 0.15 -0.55 8.28 8.66 4znbB1 THR 70 HA 0.20 0.20 0.71 -0.75 4.39 4.75 4znbB1 THR 70 HB 0.01 0.00 -0.01 -0.04 4.32 4.28 4znbB1 THR 70 HG23 -0.14 0.00 -0.22 -0.04 1.22 0.82 4znbB1 PRO 71 HA 0.14 0.19 0.45 -0.51 4.44 4.71 4znbB1 PRO 71 HB2 -0.04 -0.11 -0.14 -0.04 2.28 1.95 4znbB1 PRO 71 HB3 -0.01 0.05 0.01 -0.04 2.02 2.02 4znbB1 PRO 71 HG2 -0.20 0.12 -0.38 -0.04 2.03 1.54 4znbB1 PRO 71 HG3 -0.22 0.12 -0.14 -0.04 2.03 1.75 4znbB1 PRO 71 HD2 -0.05 0.01 0.06 -0.04 3.68 3.66 4znbB1 PRO 71 HD3 -0.05 0.25 0.02 -0.04 3.65 3.83 4znbB1 ILE 72 H 0.05 0.18 0.02 -0.55 8.25 7.95 4znbB1 ILE 72 HA 0.04 0.26 0.18 -0.75 4.18 3.90 4znbB1 ILE 72 HB 0.04 0.06 0.03 -0.04 1.89 1.97 4znbB1 ILE 72 HG12 0.02 0.04 -0.05 -0.04 1.49 1.46 4znbB1 ILE 72 HG13 0.03 -0.00 0.10 -0.04 1.21 1.29 4znbB1 ILE 72 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 4znbB1 ILE 72 HD13 0.04 0.03 -0.31 -0.04 0.88 0.60 4znbB1 ASN 73 H -0.01 0.04 -0.54 -0.55 8.53 7.47 4znbB1 ASN 73 HA 0.00 0.38 0.51 -0.75 4.76 4.90 4znbB1 ASN 73 HB2 -0.01 -0.09 0.11 -0.04 2.88 2.85 4znbB1 ASN 73 HB3 -0.00 0.20 -0.23 -0.04 2.79 2.71 4znbB1 ASN 73 HD21 -0.02 0.04 -0.06 -0.04 7.03 6.95 4znbB1 ASN 73 HD22 -0.00 0.13 -0.17 -0.04 7.74 7.65 4znbB1 ASP 74 H -0.02 0.27 0.13 -0.55 8.40 8.23 4znbB1 ASP 74 HA -0.05 0.08 0.41 -0.75 4.63 4.32 4znbB1 ASP 74 HB2 -0.02 0.00 0.17 -0.04 2.71 2.83 4znbB1 ASP 74 HB3 -0.04 0.07 -0.01 -0.04 2.70 2.68 4znbB1 ALA 75 H -0.07 0.13 -0.08 -0.55 8.40 7.84 4znbB1 ALA 75 HA -0.14 0.12 0.35 -0.75 4.34 3.91 4znbB1 ALA 75 HB3 -0.06 0.03 0.05 -0.04 1.41 1.38 4znbB1 GLN 76 H -0.08 0.09 -0.25 -0.55 8.47 7.68 4znbB1 GLN 76 HA -0.11 0.06 0.36 -0.75 4.36 3.92 4znbB1 GLN 76 HB2 -0.06 -0.06 -0.01 -0.04 2.15 1.99 4znbB1 GLN 76 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 4znbB1 GLN 76 HG2 -0.06 0.00 -0.02 -0.04 2.40 2.28 4znbB1 GLN 76 HG3 -0.04 -0.06 -0.01 -0.04 2.39 2.23 4znbB1 GLN 76 HE21 -0.01 0.37 0.07 -0.04 6.97 7.36 4znbB1 GLN 76 HE22 -0.04 -0.16 -0.01 -0.04 7.69 7.44 4znbB1 THR 77 H -0.14 0.42 -0.28 -0.55 8.28 7.74 4znbB1 THR 77 HA -0.13 0.05 0.43 -0.75 4.39 3.98 4znbB1 THR 77 HB -0.14 0.07 0.16 -0.04 4.32 4.37 4znbB1 THR 77 HG23 0.07 0.02 -0.08 -0.04 1.22 1.19 4znbB1 GLU 78 H -0.43 0.64 -0.12 -0.55 8.60 8.15 4znbB1 GLU 78 HA -0.88 0.04 0.29 -0.75 4.29 2.99 4znbB1 GLU 78 HB2 -1.03 -0.02 0.06 -0.04 2.09 1.06 4znbB1 GLU 78 HB3 -0.36 0.09 0.17 -0.04 1.99 1.86 4znbB1 GLU 78 HG2 -0.15 -0.00 -0.20 -0.04 2.34 1.95 4znbB1 GLU 78 HG3 -0.20 -0.01 0.01 -0.04 2.34 2.10 4znbB1 THR 79 H -0.18 0.53 -0.08 -0.55 8.28 8.01 4znbB1 THR 79 HA -0.05 0.03 0.32 -0.75 4.39 3.93 4znbB1 THR 79 HB -0.11 0.05 0.12 -0.04 4.32 4.34 4znbB1 THR 79 HG23 -0.06 -0.02 -0.16 -0.04 1.22 0.95 4znbB1 LEU 80 H -0.14 0.58 -0.20 -0.55 8.37 8.06 4znbB1 LEU 80 HA -0.08 -0.02 0.33 -0.75 4.35 3.82 4znbB1 LEU 80 HB2 -0.29 -0.00 0.07 -0.04 1.64 1.37 4znbB1 LEU 80 HB3 -0.18 0.11 0.12 -0.04 1.64 1.64 4znbB1 LEU 80 HG -0.14 0.01 -0.24 -0.04 1.64 1.24 4znbB1 LEU 80 HD13 -0.25 -0.03 -0.05 -0.04 0.93 0.56 4znbB1 LEU 80 HD23 -0.86 -0.00 -0.12 -0.04 0.89 -0.14 4znbB1 VAL 81 H -0.03 0.69 -0.11 -0.55 8.24 8.25 4znbB1 VAL 81 HA 0.07 -0.01 0.38 -0.75 4.13 3.82 4znbB1 VAL 81 HB 0.21 0.07 0.14 -0.04 2.12 2.50 4znbB1 VAL 81 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.92 4znbB1 VAL 81 HG23 0.14 -0.02 -0.01 -0.04 0.95 1.03 4znbB1 ASN 82 H 0.03 0.70 -0.10 -0.55 8.53 8.62 4znbB1 ASN 82 HA 0.03 0.01 0.32 -0.75 4.76 4.36 4znbB1 ASN 82 HB2 0.03 0.10 0.16 -0.04 2.88 3.13 4znbB1 ASN 82 HB3 0.02 -0.06 0.04 -0.04 2.79 2.74 4znbB1 ASN 82 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 4znbB1 ASN 82 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.57 4znbB1 TRP 83 H 0.20 0.54 -0.21 -0.55 7.97 7.95 4znbB1 TRP 83 HA -0.08 -0.01 0.40 -0.75 4.62 4.18 4znbB1 TRP 83 HB2 -0.08 0.06 0.09 -0.04 3.23 3.25 4znbB1 TRP 83 HB3 -0.10 0.07 0.16 -0.04 3.23 3.32 4znbB1 TRP 83 HD1 -0.06 0.03 0.02 -0.04 7.22 7.17 4znbB1 TRP 83 HE1 -0.05 0.05 -0.04 -0.04 10.20 10.11 4znbB1 TRP 83 HE3 -0.15 0.02 -0.12 -0.04 7.59 7.30 4znbB1 TRP 83 HZ2 -0.05 0.03 -0.09 -0.04 7.44 7.29 4znbB1 TRP 83 HZ3 -0.37 0.00 -0.13 -0.04 7.13 6.59 4znbB1 TRP 83 HH2 -0.20 0.02 -0.13 -0.04 7.19 6.84 4znbB1 VAL 84 H 0.34 0.53 0.00 -0.55 8.24 8.56 4znbB1 VAL 84 HA -0.19 -0.04 0.28 -0.75 4.13 3.43 4znbB1 VAL 84 HB 0.05 0.23 0.10 -0.04 2.12 2.46 4znbB1 VAL 84 HG13 -0.02 0.02 -0.28 -0.04 0.97 0.64 4znbB1 VAL 84 HG23 0.17 0.03 -0.02 -0.04 0.95 1.09 4znbB1 ALA 85 H -0.09 0.33 -0.61 -0.55 8.40 7.49 4znbB1 ALA 85 HA -0.13 -0.02 0.59 -0.75 4.34 4.02 4znbB1 ALA 85 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 4znbB1 ASP 86 H -0.22 0.57 0.22 -0.55 8.40 8.42 4znbB1 ASP 86 HA -0.24 0.01 0.42 -0.75 4.63 4.07 4znbB1 ASP 86 HB2 -0.24 -0.00 0.19 -0.04 2.71 2.62 4znbB1 ASP 86 HB3 -0.18 -0.05 0.06 -0.04 2.70 2.49 4znbB1 SER 87 H -0.84 0.69 0.01 -0.55 8.46 7.78 4znbB1 SER 87 HA -0.57 0.12 0.61 -0.75 4.49 3.90 4znbB1 SER 87 HB2 -2.25 -0.02 -0.09 -0.04 3.95 1.54 4znbB1 SER 87 HB3 -0.69 -0.03 -0.01 -0.04 3.93 3.16 4znbB1 LEU 88 H -0.79 0.26 -0.16 -0.55 8.37 7.13 4znbB1 LEU 88 HA -0.28 0.14 0.75 -0.75 4.35 4.21 4znbB1 LEU 88 HB2 -0.32 0.29 0.14 -0.04 1.64 1.71 4znbB1 LEU 88 HB3 -0.19 -0.07 0.02 -0.04 1.64 1.36 4znbB1 LEU 88 HG -1.01 -0.08 -0.11 -0.04 1.64 0.40 4znbB1 LEU 88 HD13 -0.52 -0.02 -0.10 -0.04 0.93 0.24 4znbB1 LEU 88 HD23 -0.29 0.01 -0.22 -0.04 0.89 0.36 4znbB1 HIS 89 H -0.55 0.30 -0.40 -0.55 8.41 7.21 4znbB1 HIS 89 HA -0.08 0.16 0.39 -0.75 4.63 4.35 4znbB1 HIS 89 HB2 0.02 0.07 0.04 -0.04 3.26 3.35 4znbB1 HIS 89 HB3 -0.02 -0.11 0.15 -0.04 3.20 3.18 4znbB1 HIS 89 HD2 -0.08 -0.07 0.03 -0.04 6.97 6.80 4znbB1 HIS 89 HE1 -0.08 -0.07 0.00 -0.04 7.75 7.56 4znbB1 ALA 90 H -0.07 0.32 -0.09 -0.55 8.40 8.02 4znbB1 ALA 90 HA 0.10 0.13 0.45 -0.75 4.34 4.26 4znbB1 ALA 90 HB3 0.00 -0.00 -0.40 -0.04 1.41 0.97 4znbB1 LYS 91 H 0.05 0.59 -0.05 -0.55 8.42 8.46 4znbB1 LYS 91 HA 0.02 0.14 0.81 -0.75 4.32 4.53 4znbB1 LYS 91 HB2 0.02 0.03 0.02 -0.04 1.87 1.90 4znbB1 LYS 91 HB3 0.04 0.04 0.24 -0.04 1.79 2.06 4znbB1 LYS 91 HG2 0.02 0.05 -0.36 -0.04 1.46 1.13 4znbB1 LYS 91 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.39 4znbB1 LYS 91 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 4znbB1 LYS 91 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 4znbB1 LYS 91 HE2 0.01 0.06 -0.09 -0.04 2.99 2.93 4znbB1 LYS 91 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 4znbB1 VAL 92 H 0.03 0.21 0.07 -0.55 8.24 8.00 4znbB1 VAL 92 HA 0.06 0.19 0.58 -0.75 4.13 4.20 4znbB1 VAL 92 HB 0.05 0.00 0.14 -0.04 2.12 2.28 4znbB1 VAL 92 HG13 0.10 -0.02 -0.14 -0.04 0.97 0.87 4znbB1 VAL 92 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.86 4znbB1 THR 93 H 0.07 0.52 0.50 -0.55 8.28 8.82 4znbB1 THR 93 HA 0.06 0.19 0.87 -0.75 4.39 4.75 4znbB1 THR 93 HB 0.06 -0.04 0.16 -0.04 4.32 4.46 4znbB1 THR 93 HG23 0.04 0.09 -0.07 -0.04 1.22 1.23 4znbB1 THR 94 H 0.11 0.30 0.34 -0.55 8.28 8.48 4znbB1 THR 94 HA 0.23 0.34 0.99 -0.75 4.39 5.19 4znbB1 THR 94 HB 0.08 -0.09 0.05 -0.04 4.32 4.32 4znbB1 THR 94 HG23 0.11 0.01 -0.07 -0.04 1.22 1.23 4znbB1 PHE 95 H 0.33 0.54 0.29 -0.55 8.34 8.95 4znbB1 PHE 95 HA 0.11 0.37 0.73 -0.75 4.62 5.08 4znbB1 PHE 95 HB2 0.09 0.03 -0.18 -0.04 3.15 3.05 4znbB1 PHE 95 HB3 0.10 -0.04 -0.19 -0.04 3.06 2.88 4znbB1 PHE 95 HD2 0.09 0.09 -0.13 -0.04 7.28 7.29 4znbB1 PHE 95 HE2 0.09 -0.04 -0.25 -0.04 7.38 7.14 4znbB1 PHE 95 HZ 0.08 0.12 -0.08 -0.04 7.32 7.40 4znbB1 ILE 96 H -0.53 0.37 0.22 -0.55 8.25 7.76 4znbB1 ILE 96 HA -0.22 0.45 0.86 -0.75 4.18 4.52 4znbB1 ILE 96 HB -0.04 -0.09 0.06 -0.04 1.89 1.78 4znbB1 ILE 96 HG12 0.12 0.12 -0.02 -0.04 1.49 1.67 4znbB1 ILE 96 HG13 0.02 -0.13 -0.57 -0.04 1.21 0.49 4znbB1 ILE 96 HG23 0.07 0.02 -0.22 -0.04 0.93 0.76 4znbB1 ILE 96 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 4znbB1 PRO 97 HA -0.11 0.03 0.74 -0.51 4.44 4.59 4znbB1 PRO 97 HB2 0.06 0.12 -0.07 -0.04 2.28 2.35 4znbB1 PRO 97 HB3 0.21 0.04 -0.09 -0.04 2.02 2.14 4znbB1 PRO 97 HG2 0.03 -0.05 0.02 -0.04 2.03 2.00 4znbB1 PRO 97 HG3 0.14 0.05 -0.07 -0.04 2.03 2.11 4znbB1 PRO 97 HD2 -0.06 0.35 0.29 -0.04 3.68 4.21 4znbB1 PRO 97 HD3 -0.40 0.09 -0.03 -0.04 3.65 3.27 4znbB1 ASN 98 H 0.00 0.13 0.18 -0.55 8.53 8.30 4znbB1 ASN 98 HA 0.02 0.11 0.29 -0.75 4.76 4.43 4znbB1 ASN 98 HB2 -0.13 0.08 0.10 -0.04 2.88 2.89 4znbB1 ASN 98 HB3 0.02 -0.11 0.09 -0.04 2.79 2.75 4znbB1 ASN 98 HD21 -0.02 0.15 0.06 -0.04 7.03 7.18 4znbB1 ASN 98 HD22 0.50 -0.13 -0.10 -0.04 7.74 7.97 4znbB1 HIS 99 H -0.23 0.17 -0.05 -0.55 8.41 7.77 4znbB1 HIS 99 HA 0.06 0.25 0.33 -0.75 4.63 4.53 4znbB1 HIS 99 HB2 -0.03 -0.21 0.03 -0.04 3.26 3.02 4znbB1 HIS 99 HB3 0.00 0.17 -0.19 -0.04 3.20 3.14 4znbB1 HIS 99 HD2 -0.90 -0.03 -0.06 -0.04 6.97 5.93 4znbB1 HIS 99 HE1 -0.07 -0.03 -0.02 -0.04 7.75 7.59 4znbB1 TRP 100 H 0.27 0.07 0.05 -0.55 7.97 7.81 4znbB1 TRP 100 HA -0.02 0.26 0.57 -0.75 4.62 4.68 4znbB1 TRP 100 HB2 -0.01 0.11 0.07 -0.04 3.23 3.36 4znbB1 TRP 100 HB3 -0.03 0.01 0.07 -0.04 3.23 3.24 4znbB1 TRP 100 HD1 -0.08 -0.11 0.03 -0.04 7.22 7.02 4znbB1 TRP 100 HE1 -0.20 -0.05 0.02 -0.04 10.20 9.93 4znbB1 TRP 100 HE3 0.06 0.05 -0.13 -0.04 7.59 7.53 4znbB1 TRP 100 HZ2 0.08 0.01 -0.04 -0.04 7.44 7.45 4znbB1 TRP 100 HZ3 0.12 0.06 -0.06 -0.04 7.13 7.21 4znbB1 TRP 100 HH2 0.15 0.04 -0.05 -0.04 7.19 7.29 4znbB1 HIS 101 H -0.66 -0.02 -0.23 -0.55 8.41 6.96 4znbB1 HIS 101 HA -0.60 0.22 0.52 -0.75 4.63 4.02 4znbB1 HIS 101 HB2 -0.19 -0.02 0.02 -0.04 3.26 3.03 4znbB1 HIS 101 HB3 -0.19 -0.03 0.07 -0.04 3.20 3.01 4znbB1 HIS 101 HD2 -1.77 0.10 -0.06 -0.04 6.97 5.20 4znbB1 HIS 101 HE1 -0.38 0.06 -0.03 -0.04 7.75 7.35 4znbB1 GLY 102 H -0.02 0.21 0.16 -0.55 8.43 8.23 4znbB1 GLY 102 HA2 0.05 0.10 0.35 -0.51 4.01 4.00 4znbB1 GLY 102 HA3 0.02 0.14 0.34 -0.51 4.01 4.01 4znbB1 ASP 103 H 0.03 0.04 -0.37 -0.55 8.40 7.55 4znbB1 ASP 103 HA 0.06 0.17 0.46 -0.75 4.63 4.57 4znbB1 ASP 103 HB2 0.02 0.10 0.14 -0.04 2.71 2.94 4znbB1 ASP 103 HB3 0.11 0.01 0.02 -0.04 2.70 2.80 4znbB1 CYS 104 H 0.00 0.29 -0.57 -0.55 8.50 7.67 4znbB1 CYS 104 HA 0.08 0.18 1.00 -0.75 4.58 5.08 4znbB1 CYS 104 HB2 -0.14 0.22 0.07 -0.04 2.97 3.08 4znbB1 CYS 104 HB3 -0.06 -0.12 0.10 -0.04 2.97 2.85 4znbB1 ILE 105 H 0.07 0.37 0.02 -0.55 8.25 8.16 4znbB1 ILE 105 HA 0.20 0.21 1.07 -0.75 4.18 4.91 4znbB1 ILE 105 HB 0.13 -0.04 0.13 -0.04 1.89 2.07 4znbB1 ILE 105 HG12 0.13 -0.00 -0.13 -0.04 1.49 1.45 4znbB1 ILE 105 HG13 0.13 -0.00 -0.23 -0.04 1.21 1.06 4znbB1 ILE 105 HG23 0.32 0.01 -0.16 -0.04 0.93 1.07 4znbB1 ILE 105 HD13 0.18 0.05 -0.03 -0.04 0.88 1.03 4znbB1 GLY 106 H 0.07 0.42 -0.12 -0.55 8.43 8.25 4znbB1 GLY 106 HA2 0.05 0.02 0.41 -0.51 4.01 3.98 4znbB1 GLY 106 HA3 0.04 0.30 0.28 -0.51 4.01 4.12 4znbB1 GLY 107 H 0.01 0.13 -0.55 -0.55 8.43 7.48 4znbB1 GLY 107 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 4znbB1 GLY 107 HA3 -0.02 0.07 0.05 -0.51 4.01 3.60 4znbB1 LEU 108 H -0.05 0.56 -0.39 -0.55 8.37 7.95 4znbB1 LEU 108 HA -0.30 0.02 0.20 -0.75 4.35 3.52 4znbB1 LEU 108 HB2 -0.06 0.01 0.04 -0.04 1.64 1.58 4znbB1 LEU 108 HB3 -0.01 0.07 0.03 -0.04 1.64 1.68 4znbB1 LEU 108 HG -0.04 -0.01 -0.32 -0.04 1.64 1.23 4znbB1 LEU 108 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.57 4znbB1 LEU 108 HD23 0.10 0.01 -0.46 -0.04 0.89 0.50 4znbB1 GLY 109 H -0.01 0.21 -0.22 -0.55 8.43 7.86 4znbB1 GLY 109 HA2 -0.02 0.08 0.22 -0.51 4.01 3.78 4znbB1 GLY 109 HA3 0.01 0.07 0.28 -0.51 4.01 3.85 4znbB1 TYR 110 H 0.10 0.14 -0.32 -0.55 8.29 7.66 4znbB1 TYR 110 HA -0.04 0.06 0.30 -0.75 4.56 4.12 4znbB1 TYR 110 HB2 -0.04 -0.10 0.07 -0.04 3.06 2.95 4znbB1 TYR 110 HB3 -0.07 0.17 0.10 -0.04 2.98 3.15 4znbB1 TYR 110 HD2 -0.05 -0.01 -0.14 -0.04 7.15 6.92 4znbB1 TYR 110 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 4znbB1 LEU 111 H -0.06 0.36 -0.10 -0.55 8.37 8.02 4znbB1 LEU 111 HA -0.37 0.08 0.39 -0.75 4.35 3.70 4znbB1 LEU 111 HB2 -0.22 0.08 0.05 -0.04 1.64 1.50 4znbB1 LEU 111 HB3 -0.14 -0.02 -0.08 -0.04 1.64 1.36 4znbB1 LEU 111 HG -0.09 0.06 -0.09 -0.04 1.64 1.48 4znbB1 LEU 111 HD13 -0.59 -0.01 -0.17 -0.04 0.93 0.12 4znbB1 LEU 111 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 4znbB1 GLN 112 H -0.12 0.61 -0.19 -0.55 8.47 8.22 4znbB1 GLN 112 HA -0.08 0.08 0.40 -0.75 4.36 4.01 4znbB1 GLN 112 HB2 -0.06 0.09 0.03 -0.04 2.15 2.17 4znbB1 GLN 112 HB3 -0.06 -0.01 0.00 -0.04 2.02 1.92 4znbB1 GLN 112 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.35 4znbB1 GLN 112 HG3 -0.07 -0.03 -0.08 -0.04 2.39 2.16 4znbB1 GLN 112 HE21 -0.02 0.51 -0.11 -0.04 6.97 7.31 4znbB1 GLN 112 HE22 -0.03 -0.15 -0.03 -0.04 7.69 7.44 4znbB1 LYS 113 H -0.15 0.38 -0.22 -0.55 8.42 7.87 4znbB1 LYS 113 HA -0.07 0.04 0.52 -0.75 4.32 4.05 4znbB1 LYS 113 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 4znbB1 LYS 113 HB3 -0.12 0.07 0.06 -0.04 1.79 1.76 4znbB1 LYS 113 HG2 -0.04 0.02 0.13 -0.04 1.46 1.53 4znbB1 LYS 113 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 4znbB1 LYS 113 HD2 -0.04 0.06 -0.09 -0.04 1.69 1.58 4znbB1 LYS 113 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 4znbB1 LYS 113 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.93 4znbB1 LYS 113 HE3 0.08 0.01 -0.03 -0.04 2.99 3.01 4znbB1 LYS 114 H -0.28 0.19 -0.65 -0.55 8.42 7.12 4znbB1 LYS 114 HA -0.17 0.10 0.75 -0.75 4.32 4.25 4znbB1 LYS 114 HB2 -0.40 0.03 0.18 -0.04 1.87 1.64 4znbB1 LYS 114 HB3 -0.22 -0.04 0.10 -0.04 1.79 1.59 4znbB1 LYS 114 HG2 -1.30 0.23 -0.05 -0.04 1.46 0.30 4znbB1 LYS 114 HG3 -0.80 -0.10 -0.05 -0.04 1.46 0.47 4znbB1 LYS 114 HD2 -0.20 0.11 -0.23 -0.04 1.69 1.32 4znbB1 LYS 114 HD3 -0.10 -0.10 -0.07 -0.04 1.68 1.37 4znbB1 LYS 114 HE2 -0.10 0.07 0.09 -0.04 2.99 3.01 4znbB1 LYS 114 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 4znbB1 GLY 115 H -0.11 0.14 -0.26 -0.55 8.43 7.65 4znbB1 GLY 115 HA2 -0.05 0.02 0.27 -0.51 4.01 3.74 4znbB1 GLY 115 HA3 -0.04 0.09 0.62 -0.51 4.01 4.16 4znbB1 VAL 116 H -0.08 0.50 -0.04 -0.55 8.24 8.07 4znbB1 VAL 116 HA 0.03 0.15 0.50 -0.75 4.13 4.06 4znbB1 VAL 116 HB -0.04 -0.17 -0.20 -0.04 2.12 1.67 4znbB1 VAL 116 HG13 0.13 -0.03 -0.55 -0.04 0.97 0.47 4znbB1 VAL 116 HG23 -0.04 0.08 -0.11 -0.04 0.95 0.84 4znbB1 GLN 117 H 0.12 0.46 0.09 -0.55 8.47 8.60 4znbB1 GLN 117 HA 0.03 0.05 0.66 -0.75 4.36 4.36 4znbB1 GLN 117 HB2 0.29 0.09 0.31 -0.04 2.15 2.80 4znbB1 GLN 117 HB3 0.25 -0.06 -0.00 -0.04 2.02 2.16 4znbB1 GLN 117 HG2 0.09 0.05 -0.03 -0.04 2.40 2.47 4znbB1 GLN 117 HG3 0.13 0.11 0.15 -0.04 2.39 2.75 4znbB1 GLN 117 HE21 0.12 -0.05 0.02 -0.04 6.97 7.02 4znbB1 GLN 117 HE22 0.11 0.04 0.05 -0.04 7.69 7.85 4znbB1 SER 118 H -0.08 0.14 0.20 -0.55 8.46 8.18 4znbB1 SER 118 HA 0.27 0.27 0.81 -0.75 4.49 5.09 4znbB1 SER 118 HB2 0.02 -0.35 0.17 -0.04 3.95 3.74 4znbB1 SER 118 HB3 0.27 0.06 -0.09 -0.04 3.93 4.13 4znbB1 TYR 119 H 0.29 0.70 0.41 -0.55 8.29 9.14 4znbB1 TYR 119 HA 0.22 0.26 0.92 -0.75 4.56 5.20 4znbB1 TYR 119 HB2 0.10 0.00 0.08 -0.04 3.06 3.20 4znbB1 TYR 119 HB3 0.18 -0.02 -0.07 -0.04 2.98 3.03 4znbB1 TYR 119 HD2 0.11 0.05 -0.08 -0.04 7.15 7.18 4znbB1 TYR 119 HE2 -0.04 0.04 -0.08 -0.04 6.85 6.72 4znbB1 ALA 120 H 0.23 0.63 0.24 -0.55 8.40 8.96 4znbB1 ALA 120 HA 0.18 0.13 0.61 -0.75 4.34 4.50 4znbB1 ALA 120 HB3 0.04 0.01 -0.14 -0.04 1.41 1.28 4znbB1 ASN 121 H -0.13 0.21 0.11 -0.55 8.53 8.18 4znbB1 ASN 121 HA -1.36 0.16 0.49 -0.75 4.76 3.29 4znbB1 ASN 121 HB2 -0.19 0.16 0.09 -0.04 2.88 2.89 4znbB1 ASN 121 HB3 -0.14 -0.11 0.15 -0.04 2.79 2.65 4znbB1 ASN 121 HD21 -0.43 0.01 0.01 -0.04 7.03 6.58 4znbB1 ASN 121 HD22 -0.03 0.32 -0.04 -0.04 7.74 7.95 4znbB1 GLN 122 H -0.40 0.81 0.40 -0.55 8.47 8.73 4znbB1 GLN 122 HA -0.12 0.10 0.37 -0.75 4.36 3.95 4znbB1 GLN 122 HB2 -0.11 0.09 0.07 -0.04 2.15 2.16 4znbB1 GLN 122 HB3 -0.14 -0.05 0.09 -0.04 2.02 1.88 4znbB1 GLN 122 HG2 -0.06 0.04 -0.06 -0.04 2.40 2.28 4znbB1 GLN 122 HG3 -0.08 -0.04 -0.16 -0.04 2.39 2.07 4znbB1 GLN 122 HE21 -0.04 0.10 -0.07 -0.04 6.97 6.92 4znbB1 GLN 122 HE22 -0.05 -0.04 -0.07 -0.04 7.69 7.48 4znbB1 MET 123 H -0.21 0.13 -0.15 -0.55 8.47 7.69 4znbB1 MET 123 HA -0.13 0.08 0.32 -0.75 4.52 4.03 4znbB1 MET 123 HB2 -0.17 0.01 0.05 -0.04 2.15 2.00 4znbB1 MET 123 HB3 -0.14 0.01 -0.01 -0.04 2.03 1.84 4znbB1 MET 123 HG2 -0.20 0.05 0.02 -0.04 2.63 2.45 4znbB1 MET 123 HG3 -0.24 -0.07 0.08 -0.04 2.56 2.29 4znbB1 MET 123 HE3 -0.52 -0.01 0.06 -0.04 2.10 1.59 4znbB1 THR 124 H -0.10 0.23 -0.41 -0.55 8.28 7.45 4znbB1 THR 124 HA 0.05 -0.08 0.31 -0.75 4.39 3.93 4znbB1 THR 124 HB 0.00 0.17 -0.02 -0.04 4.32 4.44 4znbB1 THR 124 HG23 0.14 -0.02 -0.26 -0.04 1.22 1.04 4znbB1 ILE 125 H -0.06 0.38 -0.18 -0.55 8.25 7.84 4znbB1 ILE 125 HA -0.01 0.07 0.42 -0.75 4.18 3.91 4znbB1 ILE 125 HB -0.05 0.04 0.05 -0.04 1.89 1.88 4znbB1 ILE 125 HG12 -0.01 0.08 -0.12 -0.04 1.49 1.40 4znbB1 ILE 125 HG13 -0.04 -0.03 -0.17 -0.04 1.21 0.93 4znbB1 ILE 125 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 4znbB1 ILE 125 HD13 -0.02 0.01 -0.39 -0.04 0.88 0.45 4znbB1 ASP 126 H -0.08 0.45 -0.21 -0.55 8.40 8.02 4znbB1 ASP 126 HA -0.07 0.09 0.54 -0.75 4.63 4.44 4znbB1 ASP 126 HB2 -0.11 0.06 0.12 -0.04 2.71 2.74 4znbB1 ASP 126 HB3 -0.10 -0.03 0.00 -0.04 2.70 2.53 4znbB1 LEU 127 H -0.15 0.45 -0.12 -0.55 8.37 8.00 4znbB1 LEU 127 HA -0.31 0.03 0.42 -0.75 4.35 3.75 4znbB1 LEU 127 HB2 -0.31 0.06 0.15 -0.04 1.64 1.50 4znbB1 LEU 127 HB3 -0.98 -0.04 0.01 -0.04 1.64 0.60 4znbB1 LEU 127 HG -0.24 0.30 0.12 -0.04 1.64 1.78 4znbB1 LEU 127 HD13 -0.42 -0.05 -0.05 -0.04 0.93 0.37 4znbB1 LEU 127 HD23 -0.36 -0.00 -0.03 -0.04 0.89 0.45 4znbB1 ALA 128 H -0.06 0.58 -0.09 -0.55 8.40 8.29 4znbB1 ALA 128 HA 0.03 -0.03 0.28 -0.75 4.34 3.87 4znbB1 ALA 128 HB3 0.05 0.05 -0.06 -0.04 1.41 1.41 4znbB1 LYS 129 H -0.06 0.31 -0.53 -0.55 8.42 7.59 4znbB1 LYS 129 HA -0.03 0.07 0.35 -0.75 4.32 3.96 4znbB1 LYS 129 HB2 -0.06 0.10 0.19 -0.04 1.87 2.06 4znbB1 LYS 129 HB3 -0.04 -0.05 -0.05 -0.04 1.79 1.60 4znbB1 LYS 129 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.35 4znbB1 LYS 129 HG3 -0.03 0.09 0.04 -0.04 1.46 1.52 4znbB1 LYS 129 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 4znbB1 LYS 129 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 4znbB1 LYS 129 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.87 4znbB1 LYS 129 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.91 4znbB1 GLU 130 H -0.10 0.55 0.03 -0.55 8.60 8.53 4znbB1 GLU 130 HA -0.06 -0.00 0.41 -0.75 4.29 3.88 4znbB1 GLU 130 HB2 -0.17 0.03 0.16 -0.04 2.09 2.08 4znbB1 GLU 130 HB3 -0.11 -0.05 0.04 -0.04 1.99 1.84 4znbB1 GLU 130 HG2 -0.08 -0.05 0.07 -0.04 2.34 2.24 4znbB1 GLU 130 HG3 -0.10 0.26 0.13 -0.04 2.34 2.59 4znbB1 LYS 131 H -0.12 0.53 -0.33 -0.55 8.42 7.95 4znbB1 LYS 131 HA -0.05 0.05 0.38 -0.75 4.32 3.94 4znbB1 LYS 131 HB2 -0.06 0.07 0.03 -0.04 1.87 1.87 4znbB1 LYS 131 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 4znbB1 LYS 131 HG2 -0.19 -0.05 -0.03 -0.04 1.46 1.15 4znbB1 LYS 131 HG3 -0.26 -0.01 0.03 -0.04 1.46 1.17 4znbB1 LYS 131 HD2 -0.58 0.03 -0.19 -0.04 1.69 0.91 4znbB1 LYS 131 HD3 -0.51 -0.07 -0.05 -0.04 1.68 1.01 4znbB1 LYS 131 HE2 -0.75 0.00 0.01 -0.04 2.99 2.21 4znbB1 LYS 131 HE3 -2.29 -0.13 -0.05 -0.04 2.99 0.49 4znbB1 GLY 132 H -0.03 0.51 -0.47 -0.55 8.43 7.90 4znbB1 GLY 132 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 4znbB1 GLY 132 HA3 0.00 -0.04 0.44 -0.51 4.01 3.90 4znbB1 LEU 133 H 0.02 0.74 -0.05 -0.55 8.37 8.54 4znbB1 LEU 133 HA 0.06 0.10 0.70 -0.75 4.35 4.46 4znbB1 LEU 133 HB2 0.08 -0.07 0.05 -0.04 1.64 1.66 4znbB1 LEU 133 HB3 0.13 -0.01 0.00 -0.04 1.64 1.72 4znbB1 LEU 133 HG 0.09 0.03 -0.20 -0.04 1.64 1.53 4znbB1 LEU 133 HD13 0.37 -0.03 -0.06 -0.04 0.93 1.17 4znbB1 LEU 133 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.95 4znbB1 PRO 134 HA 0.02 0.01 0.27 -0.51 4.44 4.23 4znbB1 PRO 134 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 4znbB1 PRO 134 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.88 4znbB1 PRO 134 HG2 0.03 0.03 0.08 -0.04 2.03 2.14 4znbB1 PRO 134 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 4znbB1 PRO 134 HD2 0.08 0.08 0.12 -0.04 3.68 3.92 4znbB1 PRO 134 HD3 0.06 0.17 0.21 -0.04 3.65 4.05 4znbB1 VAL 135 H 0.01 0.10 0.07 -0.55 8.24 7.86 4znbB1 VAL 135 HA 0.03 0.22 0.89 -0.75 4.13 4.51 4znbB1 VAL 135 HB -0.01 -0.07 0.08 -0.04 2.12 2.08 4znbB1 VAL 135 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 4znbB1 VAL 135 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 4znbB1 PRO 136 HA 0.05 -0.02 0.31 -0.51 4.44 4.27 4znbB1 PRO 136 HB2 0.04 0.01 -0.20 -0.04 2.28 2.09 4znbB1 PRO 136 HB3 0.11 0.01 -0.27 -0.04 2.02 1.83 4znbB1 PRO 136 HG2 0.11 -0.02 -0.14 -0.04 2.03 1.94 4znbB1 PRO 136 HG3 0.20 0.01 -0.12 -0.04 2.03 2.08 4znbB1 PRO 136 HD2 0.04 0.04 0.08 -0.04 3.68 3.81 4znbB1 PRO 136 HD3 0.08 0.43 0.14 -0.04 3.65 4.26 4znbB1 GLU 137 H -0.12 0.03 0.17 -0.55 8.60 8.13 4znbB1 GLU 137 HA -0.13 0.17 0.38 -0.75 4.29 3.96 4znbB1 GLU 137 HB2 -0.29 -0.01 0.06 -0.04 2.09 1.81 4znbB1 GLU 137 HB3 -0.20 0.02 0.12 -0.04 1.99 1.89 4znbB1 GLU 137 HG2 -0.95 0.11 0.14 -0.04 2.34 1.60 4znbB1 GLU 137 HG3 -0.87 -0.01 -0.02 -0.04 2.34 1.41 4znbB1 HIS 138 H -0.28 0.58 0.15 -0.55 8.41 8.32 4znbB1 HIS 138 HA -0.05 0.13 0.95 -0.75 4.63 4.90 4znbB1 HIS 138 HB2 -0.48 -0.02 0.19 -0.04 3.26 2.91 4znbB1 HIS 138 HB3 -0.06 0.00 0.03 -0.04 3.20 3.13 4znbB1 HIS 138 HD2 -1.24 -0.00 -0.17 -0.04 6.97 5.51 4znbB1 HIS 138 HE1 -0.05 0.00 -0.03 -0.04 7.75 7.63 4znbB1 GLY 139 H 0.10 0.17 0.17 -0.55 8.43 8.33 4znbB1 GLY 139 HA2 0.04 0.32 0.82 -0.51 4.01 4.68 4znbB1 GLY 139 HA3 0.01 -0.03 0.22 -0.51 4.01 3.71 4znbB1 PHE 140 H -0.23 0.26 0.33 -0.55 8.34 8.14 4znbB1 PHE 140 HA 0.04 0.17 0.66 -0.75 4.62 4.73 4znbB1 PHE 140 HB2 0.05 0.07 0.01 -0.04 3.15 3.24 4znbB1 PHE 140 HB3 0.08 0.07 -0.26 -0.04 3.06 2.91 4znbB1 PHE 140 HD2 0.08 0.04 -0.53 -0.04 7.28 6.83 4znbB1 PHE 140 HE2 0.08 0.04 -0.48 -0.04 7.38 6.98 4znbB1 PHE 140 HZ 0.07 0.02 -0.31 -0.04 7.32 7.06 4znbB1 THR 141 H 0.31 0.39 0.20 -0.55 8.28 8.63 4znbB1 THR 141 HA 0.01 0.05 0.76 -0.75 4.39 4.45 4znbB1 THR 141 HB 0.03 0.01 0.11 -0.04 4.32 4.43 4znbB1 THR 141 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.97 4znbB1 ASP 142 H 0.19 0.13 0.12 -0.55 8.40 8.29 4znbB1 ASP 142 HA 0.25 0.08 0.47 -0.75 4.63 4.67 4znbB1 ASP 142 HB2 0.13 -0.06 -0.07 -0.04 2.71 2.68 4znbB1 ASP 142 HB3 0.14 0.16 0.42 -0.04 2.70 3.39 4znbB1 SER 143 H 0.15 0.55 0.39 -0.55 8.46 9.01 4znbB1 SER 143 HA -0.11 0.11 0.57 -0.75 4.49 4.31 4znbB1 SER 143 HB2 -0.42 0.13 0.15 -0.04 3.95 3.77 4znbB1 SER 143 HB3 0.16 0.01 -0.13 -0.04 3.93 3.93 4znbB1 LEU 144 H -0.61 0.59 0.30 -0.55 8.37 8.10 4znbB1 LEU 144 HA -0.24 0.11 0.70 -0.75 4.35 4.16 4znbB1 LEU 144 HB2 -0.38 0.06 -0.12 -0.04 1.64 1.16 4znbB1 LEU 144 HB3 -1.20 -0.05 -0.11 -0.04 1.64 0.24 4znbB1 LEU 144 HG -0.26 0.01 -0.58 -0.04 1.64 0.76 4znbB1 LEU 144 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 4znbB1 LEU 144 HD23 0.04 -0.00 -0.21 -0.04 0.89 0.67 4znbB1 THR 145 H -0.17 0.23 0.12 -0.55 8.28 7.92 4znbB1 THR 145 HA -0.19 0.24 0.92 -0.75 4.39 4.61 4znbB1 THR 145 HB -0.09 0.01 0.10 -0.04 4.32 4.30 4znbB1 THR 145 HG23 -0.07 -0.02 -0.24 -0.04 1.22 0.84 4znbB1 VAL 146 H -0.19 0.55 0.18 -0.55 8.24 8.23 4znbB1 VAL 146 HA -0.28 0.15 0.85 -0.75 4.13 4.09 4znbB1 VAL 146 HB -0.25 0.01 0.09 -0.04 2.12 1.92 4znbB1 VAL 146 HG13 -0.52 0.01 -0.17 -0.04 0.97 0.25 4znbB1 VAL 146 HG23 -0.51 0.02 -0.14 -0.04 0.95 0.28 4znbB1 SER 147 H -0.14 0.20 0.02 -0.55 8.46 7.99 4znbB1 SER 147 HA -0.08 0.18 0.52 -0.75 4.49 4.36 4znbB1 SER 147 HB2 -0.06 0.04 -0.08 -0.04 3.95 3.81 4znbB1 SER 147 HB3 -0.06 0.02 0.08 -0.04 3.93 3.93 4znbB1 LEU 148 H -0.06 0.81 -0.03 -0.55 8.37 8.55 4znbB1 LEU 148 HA -0.02 0.13 0.58 -0.75 4.35 4.28 4znbB1 LEU 148 HB2 -0.04 0.02 -0.04 -0.04 1.64 1.53 4znbB1 LEU 148 HB3 -0.03 0.00 0.16 -0.04 1.64 1.73 4znbB1 LEU 148 HG -0.00 0.06 -0.18 -0.04 1.64 1.48 4znbB1 LEU 148 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 4znbB1 LEU 148 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.67 4znbB1 ASP 149 H -0.01 0.34 -0.08 -0.55 8.40 8.10 4znbB1 ASP 149 HA -0.01 0.03 0.22 -0.75 4.63 4.12 4znbB1 ASP 149 HB2 0.01 0.03 -0.03 -0.04 2.71 2.67 4znbB1 ASP 149 HB3 -0.01 0.09 -0.13 -0.04 2.70 2.61 4znbB1 GLY 150 H -0.03 -0.05 -0.93 -0.55 8.43 6.88 4znbB1 GLY 150 HA2 -0.02 -0.03 0.19 -0.51 4.01 3.64 4znbB1 GLY 150 HA3 -0.02 0.25 0.86 -0.51 4.01 4.58 4znbB1 MET 151 H -0.03 0.75 -0.14 -0.55 8.47 8.50 4znbB1 MET 151 HA -0.05 0.12 0.53 -0.75 4.52 4.37 4znbB1 MET 151 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 4znbB1 MET 151 HB3 -0.04 -0.04 0.08 -0.04 2.03 1.99 4znbB1 MET 151 HG2 -0.07 0.15 -0.11 -0.04 2.63 2.56 4znbB1 MET 151 HG3 -0.06 -0.04 0.01 -0.04 2.56 2.43 4znbB1 MET 151 HE3 -0.08 -0.04 -0.07 -0.04 2.10 1.86 4znbB1 PRO 152 HA -0.07 0.09 0.34 -0.51 4.44 4.29 4znbB1 PRO 152 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.21 4znbB1 PRO 152 HB3 -0.04 0.05 0.07 -0.04 2.02 2.06 4znbB1 PRO 152 HG2 -0.08 -0.09 0.15 -0.04 2.03 1.97 4znbB1 PRO 152 HG3 -0.04 0.04 0.10 -0.04 2.03 2.10 4znbB1 PRO 152 HD2 -0.06 0.01 0.27 -0.04 3.68 3.86 4znbB1 PRO 152 HD3 -0.04 0.30 0.30 -0.04 3.65 4.16 4znbB1 LEU 153 H -0.09 0.26 0.13 -0.55 8.37 8.12 4znbB1 LEU 153 HA -0.07 0.13 0.67 -0.75 4.35 4.33 4znbB1 LEU 153 HB2 -0.11 -0.10 0.26 -0.04 1.64 1.66 4znbB1 LEU 153 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 4znbB1 LEU 153 HG -0.07 0.16 -0.15 -0.04 1.64 1.54 4znbB1 LEU 153 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 4znbB1 LEU 153 HD23 -0.05 0.06 -0.08 -0.04 0.89 0.78 4znbB1 GLN 154 H -0.01 0.50 0.17 -0.55 8.47 8.58 4znbB1 GLN 154 HA -0.17 0.10 0.79 -0.75 4.36 4.32 4znbB1 GLN 154 HB2 0.33 -0.04 0.17 -0.04 2.15 2.58 4znbB1 GLN 154 HB3 -0.12 0.02 0.00 -0.04 2.02 1.88 4znbB1 GLN 154 HG2 0.01 -0.07 -0.05 -0.04 2.40 2.25 4znbB1 GLN 154 HG3 0.05 0.08 0.07 -0.04 2.39 2.55 4znbB1 GLN 154 HE21 0.20 0.02 -0.02 -0.04 6.97 7.13 4znbB1 GLN 154 HE22 0.08 -0.03 -0.03 -0.04 7.69 7.67 4znbB1 CYS 155 H -0.33 0.73 0.48 -0.55 8.50 8.83 4znbB1 CYS 155 HA 0.01 0.27 0.95 -0.75 4.58 5.06 4znbB1 CYS 155 HB2 -0.61 -0.11 0.11 -0.04 2.97 2.32 4znbB1 CYS 155 HB3 0.08 -0.02 -0.04 -0.04 2.97 2.95 4znbB1 TYR 156 H 0.23 0.46 0.35 -0.55 8.29 8.79 4znbB1 TYR 156 HA 0.17 0.24 1.07 -0.75 4.56 5.28 4znbB1 TYR 156 HB2 0.20 -0.04 0.03 -0.04 3.06 3.21 4znbB1 TYR 156 HB3 0.12 0.06 -0.15 -0.04 2.98 2.96 4znbB1 TYR 156 HD2 0.21 0.03 -0.13 -0.04 7.15 7.22 4znbB1 TYR 156 HE2 0.26 -0.02 -0.11 -0.04 6.85 6.95 4znbB1 TYR 157 H 0.41 0.75 0.31 -0.55 8.29 9.21 4znbB1 TYR 157 HA 0.15 0.23 0.99 -0.75 4.56 5.17 4znbB1 TYR 157 HB2 0.12 -0.05 0.05 -0.04 3.06 3.14 4znbB1 TYR 157 HB3 0.15 -0.05 0.26 -0.04 2.98 3.30 4znbB1 TYR 157 HD2 0.05 0.07 -0.08 -0.04 7.15 7.15 4znbB1 TYR 157 HE2 0.00 0.06 -0.07 -0.04 6.85 6.80 4znbB1 LEU 158 H -0.29 0.30 0.08 -0.55 8.37 7.90 4znbB1 LEU 158 HA -0.16 0.21 0.94 -0.75 4.35 4.58 4znbB1 LEU 158 HB2 -0.09 0.05 -0.03 -0.04 1.64 1.53 4znbB1 LEU 158 HB3 -0.11 -0.01 0.10 -0.04 1.64 1.58 4znbB1 LEU 158 HG 0.07 -0.11 -0.45 -0.04 1.64 1.10 4znbB1 LEU 158 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 4znbB1 LEU 158 HD23 -0.18 0.02 -0.09 -0.04 0.89 0.60 4znbB1 GLY 159 H -1.59 0.11 -0.03 -0.55 8.43 6.37 4znbB1 GLY 159 HA2 -0.25 -0.03 0.29 -0.51 4.01 3.51 4znbB1 GLY 159 HA3 -0.19 0.23 0.89 -0.51 4.01 4.44 4znbB1 GLY 160 H 0.01 0.07 0.14 -0.55 8.43 8.11 4znbB1 GLY 160 HA2 0.02 0.19 0.69 -0.51 4.01 4.40 4znbB1 GLY 160 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 4znbB1 GLY 161 H -0.27 0.19 -0.10 -0.55 8.43 7.70 4znbB1 GLY 161 HA2 -0.59 0.11 0.41 -0.51 4.01 3.43 4znbB1 GLY 161 HA3 -0.92 0.08 0.30 -0.51 4.01 2.96 4znbB1 HIS 162 H -0.92 0.16 0.09 -0.55 8.41 7.20 4znbB1 HIS 162 HA -1.10 0.16 0.54 -0.75 4.63 3.48 4znbB1 HIS 162 HB2 -0.67 0.23 -0.06 -0.04 3.26 2.71 4znbB1 HIS 162 HB3 -0.57 -0.12 -0.10 -0.04 3.20 2.36 4znbB1 HIS 162 HD2 -0.00 0.14 -0.02 -0.04 6.97 7.05 4znbB1 HIS 162 HE1 0.31 -0.11 -0.08 -0.04 7.75 7.83 4znbB1 ALA 163 H -0.39 0.13 0.05 -0.55 8.40 7.64 4znbB1 ALA 163 HA -0.29 0.40 0.67 -0.75 4.34 4.37 4znbB1 ALA 163 HB3 -0.42 -0.01 -0.05 -0.04 1.41 0.88 4znbB1 THR 164 H 0.05 0.26 0.16 -0.55 8.28 8.21 4znbB1 THR 164 HA 0.00 0.05 0.36 -0.75 4.39 4.05 4znbB1 THR 164 HB 0.02 0.12 0.12 -0.04 4.32 4.54 4znbB1 THR 164 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 4znbB1 ASP 165 H 0.12 -0.01 -0.22 -0.55 8.40 7.75 4znbB1 ASP 165 HA -0.03 0.23 0.74 -0.75 4.63 4.82 4znbB1 ASP 165 HB2 0.02 -0.06 0.07 -0.04 2.71 2.70 4znbB1 ASP 165 HB3 0.01 0.03 -0.16 -0.04 2.70 2.54 4znbB1 ASN 166 H 0.06 0.32 -0.36 -0.55 8.53 8.01 4znbB1 ASN 166 HA 0.12 0.28 0.85 -0.75 4.76 5.25 4znbB1 ASN 166 HB2 -0.07 0.16 0.06 -0.04 2.88 2.99 4znbB1 ASN 166 HB3 -0.21 -0.22 0.04 -0.04 2.79 2.36 4znbB1 ASN 166 HD21 -0.14 -0.05 -0.01 -0.04 7.03 6.79 4znbB1 ASN 166 HD22 0.04 0.04 0.26 -0.04 7.74 8.03 4znbB1 ILE 167 H 0.12 0.40 0.38 -0.55 8.25 8.60 4znbB1 ILE 167 HA 0.18 0.17 1.01 -0.75 4.18 4.79 4znbB1 ILE 167 HB 0.27 0.02 0.16 -0.04 1.89 2.31 4znbB1 ILE 167 HG12 0.13 0.24 0.18 -0.04 1.49 1.99 4znbB1 ILE 167 HG13 0.10 -0.02 -0.29 -0.04 1.21 0.95 4znbB1 ILE 167 HG23 0.25 -0.00 -0.08 -0.04 0.93 1.06 4znbB1 ILE 167 HD13 0.22 -0.04 -0.15 -0.04 0.88 0.88 4znbB1 VAL 168 H 0.19 0.37 0.39 -0.55 8.24 8.65 4znbB1 VAL 168 HA -0.02 0.27 0.68 -0.75 4.13 4.31 4znbB1 VAL 168 HB 0.01 -0.02 -0.06 -0.04 2.12 2.01 4znbB1 VAL 168 HG13 0.04 0.02 -0.15 -0.04 0.97 0.84 4znbB1 VAL 168 HG23 0.30 0.00 -0.08 -0.04 0.95 1.13 4znbB1 VAL 169 H 0.07 0.53 0.16 -0.55 8.24 8.45 4znbB1 VAL 169 HA 0.14 0.35 1.15 -0.75 4.13 5.02 4znbB1 VAL 169 HB 0.20 -0.08 0.12 -0.04 2.12 2.32 4znbB1 VAL 169 HG13 0.05 0.00 -0.30 -0.04 0.97 0.69 4znbB1 VAL 169 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.80 4znbB1 TRP 170 H 0.33 0.79 0.25 -0.55 7.97 8.79 4znbB1 TRP 170 HA -0.15 0.13 0.92 -0.75 4.62 4.76 4znbB1 TRP 170 HB2 -0.16 -0.00 -0.03 -0.04 3.23 3.00 4znbB1 TRP 170 HB3 0.32 -0.00 0.12 -0.04 3.23 3.63 4znbB1 TRP 170 HD1 0.34 -0.03 -0.09 -0.04 7.22 7.40 4znbB1 TRP 170 HE1 0.20 0.02 -0.06 -0.04 10.20 10.32 4znbB1 TRP 170 HE3 -0.40 -0.02 -0.04 -0.04 7.59 7.08 4znbB1 TRP 170 HZ2 0.13 0.04 -0.10 -0.04 7.44 7.47 4znbB1 TRP 170 HZ3 -0.07 -0.05 -0.46 -0.04 7.13 6.51 4znbB1 TRP 170 HH2 0.07 0.03 -0.36 -0.04 7.19 6.88 4znbB1 LEU 171 H -0.64 0.74 0.25 -0.55 8.37 8.17 4znbB1 LEU 171 HA -0.29 0.23 0.83 -0.75 4.35 4.36 4znbB1 LEU 171 HB2 -0.35 -0.10 0.24 -0.04 1.64 1.38 4znbB1 LEU 171 HB3 -0.23 0.00 0.09 -0.04 1.64 1.47 4znbB1 LEU 171 HG -0.11 0.06 -0.13 -0.04 1.64 1.42 4znbB1 LEU 171 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.71 4znbB1 LEU 171 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.66 4znbB1 PRO 172 HA -0.60 0.09 0.54 -0.51 4.44 3.96 4znbB1 PRO 172 HB2 0.02 0.07 -0.01 -0.04 2.28 2.33 4znbB1 PRO 172 HB3 0.16 0.05 0.06 -0.04 2.02 2.24 4znbB1 PRO 172 HG2 -0.09 0.01 0.11 -0.04 2.03 2.01 4znbB1 PRO 172 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 4znbB1 PRO 172 HD2 -0.21 0.21 0.18 -0.04 3.68 3.82 4znbB1 PRO 172 HD3 -0.23 0.18 -0.12 -0.04 3.65 3.44 4znbB1 THR 173 H -0.18 0.17 -0.09 -0.55 8.28 7.63 4znbB1 THR 173 HA -0.07 0.14 0.45 -0.75 4.39 4.15 4znbB1 THR 173 HB -0.06 0.03 0.13 -0.04 4.32 4.38 4znbB1 THR 173 HG23 -0.06 0.01 0.07 -0.04 1.22 1.20 4znbB1 GLU 174 H -0.27 0.11 -0.50 -0.55 8.60 7.39 4znbB1 GLU 174 HA -0.10 0.21 0.82 -0.75 4.29 4.47 4znbB1 GLU 174 HB2 -0.22 0.01 -0.03 -0.04 2.09 1.81 4znbB1 GLU 174 HB3 -0.10 0.00 -0.00 -0.04 1.99 1.85 4znbB1 GLU 174 HG2 -0.14 -0.07 -0.12 -0.04 2.34 1.97 4znbB1 GLU 174 HG3 -0.11 0.00 -0.08 -0.04 2.34 2.11 4znbB1 ASN 175 H -0.40 0.23 0.00 -0.55 8.53 7.82 4znbB1 ASN 175 HA -0.25 0.00 0.31 -0.75 4.76 4.07 4znbB1 ASN 175 HB2 -0.02 0.19 -0.13 -0.04 2.88 2.88 4znbB1 ASN 175 HB3 0.09 -0.00 0.31 -0.04 2.79 3.15 4znbB1 ASN 175 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.97 4znbB1 ASN 175 HD22 0.01 -0.00 -0.09 -0.04 7.74 7.62 4znbB1 ILE 176 H -0.67 0.33 0.09 -0.55 8.25 7.45 4znbB1 ILE 176 HA 0.09 0.22 0.92 -0.75 4.18 4.65 4znbB1 ILE 176 HB -0.14 -0.10 -0.03 -0.04 1.89 1.58 4znbB1 ILE 176 HG12 0.16 -0.03 0.14 -0.04 1.49 1.72 4znbB1 ILE 176 HG13 -0.00 0.21 -0.41 -0.04 1.21 0.97 4znbB1 ILE 176 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.67 4znbB1 ILE 176 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 4znbB1 LEU 177 H 0.21 0.62 0.30 -0.55 8.37 8.96 4znbB1 LEU 177 HA 0.28 0.25 1.03 -0.75 4.35 5.15 4znbB1 LEU 177 HB2 0.38 0.01 -0.09 -0.04 1.64 1.90 4znbB1 LEU 177 HB3 0.19 -0.02 0.17 -0.04 1.64 1.93 4znbB1 LEU 177 HG -0.00 -0.06 -0.46 -0.04 1.64 1.08 4znbB1 LEU 177 HD13 -0.71 0.03 -0.20 -0.04 0.93 0.01 4znbB1 LEU 177 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 4znbB1 PHE 178 H 0.21 0.71 0.21 -0.55 8.34 8.92 4znbB1 PHE 178 HA 0.02 0.12 0.89 -0.75 4.62 4.89 4znbB1 PHE 178 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 4znbB1 PHE 178 HB3 0.01 -0.02 0.23 -0.04 3.06 3.24 4znbB1 PHE 178 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.24 4znbB1 PHE 178 HE2 -0.05 0.07 -0.23 -0.04 7.38 7.12 4znbB1 PHE 178 HZ -0.08 0.20 -0.00 -0.04 7.32 7.40 4znbB1 GLY 179 H 0.08 0.46 0.08 -0.55 8.43 8.50 4znbB1 GLY 179 HA2 -0.07 0.03 0.49 -0.51 4.01 3.95 4znbB1 GLY 179 HA3 -0.02 0.02 0.22 -0.51 4.01 3.73 4znbB1 GLY 180 H -0.42 0.27 -0.11 -0.55 8.43 7.63 4znbB1 GLY 180 HA2 -0.52 0.12 0.18 -0.51 4.01 3.28 4znbB1 GLY 180 HA3 -0.40 0.12 0.51 -0.51 4.01 3.74 4znbB1 SER 181 H -0.05 0.14 0.14 -0.55 8.46 8.14 4znbB1 SER 181 HA -0.06 0.06 0.38 -0.75 4.49 4.12 4znbB1 SER 181 HB2 -0.41 -0.06 0.04 -0.04 3.95 3.47 4znbB1 SER 181 HB3 -0.84 0.08 0.09 -0.04 3.93 3.21 4znbB1 MET 182 H -0.08 0.22 -0.55 -0.55 8.47 7.51 4znbB1 MET 182 HA 0.00 -0.01 0.47 -0.75 4.52 4.23 4znbB1 MET 182 HB2 -0.13 -0.05 0.05 -0.04 2.15 1.98 4znbB1 MET 182 HB3 -0.16 -0.11 0.03 -0.04 2.03 1.75 4znbB1 MET 182 HG2 -0.01 0.29 -0.09 -0.04 2.63 2.78 4znbB1 MET 182 HG3 0.12 0.02 -0.51 -0.04 2.56 2.15 4znbB1 MET 182 HE3 -0.04 0.04 -0.21 -0.04 2.10 1.85 4znbB1 LEU 183 H 0.07 0.52 -0.31 -0.55 8.37 8.10 4znbB1 LEU 183 HA 0.16 0.15 0.81 -0.75 4.35 4.72 4znbB1 LEU 183 HB2 0.06 -0.00 -0.05 -0.04 1.64 1.61 4znbB1 LEU 183 HB3 0.09 0.05 -0.19 -0.04 1.64 1.55 4znbB1 LEU 183 HG 0.08 -0.02 -0.32 -0.04 1.64 1.35 4znbB1 LEU 183 HD13 0.07 -0.03 -0.18 -0.04 0.93 0.75 4znbB1 LEU 183 HD23 0.12 0.05 -0.12 -0.04 0.89 0.89 4znbB1 LYS 184 H 0.06 0.18 0.09 -0.55 8.42 8.21 4znbB1 LYS 184 HA 0.09 0.10 0.79 -0.75 4.32 4.55 4znbB1 LYS 184 HB2 -0.06 0.01 -0.01 -0.04 1.87 1.77 4znbB1 LYS 184 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 4znbB1 LYS 184 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.25 4znbB1 LYS 184 HG3 -0.10 0.04 -0.11 -0.04 1.46 1.26 4znbB1 LYS 184 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.62 4znbB1 LYS 184 HD3 0.11 0.01 -0.11 -0.04 1.68 1.65 4znbB1 LYS 184 HE2 0.33 0.01 -0.09 -0.04 2.99 3.20 4znbB1 LYS 184 HE3 0.07 0.10 -0.09 -0.04 2.99 3.02 4znbB1 ASP 185 H 0.09 0.11 0.15 -0.55 8.40 8.20 4znbB1 ASP 185 HA 0.09 0.18 0.49 -0.75 4.63 4.64 4znbB1 ASP 185 HB2 0.03 0.05 0.23 -0.04 2.71 2.98 4znbB1 ASP 185 HB3 0.06 0.13 0.05 -0.04 2.70 2.90 4znbB1 ASN 186 H 0.01 0.22 0.14 -0.55 8.53 8.35 4znbB1 ASN 186 HA -0.24 0.17 0.42 -0.75 4.76 4.36 4znbB1 ASN 186 HB2 -0.08 -0.00 0.10 -0.04 2.88 2.86 4znbB1 ASN 186 HB3 -0.18 0.05 0.02 -0.04 2.79 2.63 4znbB1 ASN 186 HD21 -0.01 -0.13 -0.01 -0.04 7.03 6.84 4znbB1 ASN 186 HD22 -0.03 0.08 0.03 -0.04 7.74 7.77 4znbB1 GLN 187 H 0.00 -0.01 -0.20 -0.55 8.47 7.71 4znbB1 GLN 187 HA -0.03 0.29 0.83 -0.75 4.36 4.70 4znbB1 GLN 187 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 4znbB1 GLN 187 HB3 -0.02 0.00 0.02 -0.04 2.02 1.97 4znbB1 GLN 187 HG2 -0.00 -0.10 0.04 -0.04 2.40 2.29 4znbB1 GLN 187 HG3 0.01 0.01 -0.12 -0.04 2.39 2.25 4znbB1 GLN 187 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 4znbB1 GLN 187 HE22 -0.00 -0.07 0.01 -0.04 7.69 7.58 4znbB1 ALA 188 H 0.14 0.18 -0.44 -0.55 8.40 7.73 4znbB1 ALA 188 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 4znbB1 ALA 188 HB3 0.07 0.03 0.04 -0.04 1.41 1.50 4znbB1 THR 189 H 0.02 -0.14 0.23 -0.55 8.28 7.85 4znbB1 THR 189 HA 0.02 0.25 0.68 -0.75 4.39 4.58 4znbB1 THR 189 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 4znbB1 THR 189 HG23 0.05 0.05 -0.16 -0.04 1.22 1.12 4znbB1 SER 190 H 0.00 -0.12 0.19 -0.55 8.46 7.98 4znbB1 SER 190 HA 0.00 0.22 0.85 -0.75 4.49 4.81 4znbB1 SER 190 HB2 0.00 -0.01 0.10 -0.04 3.95 3.99 4znbB1 SER 190 HB3 0.01 -0.07 0.02 -0.04 3.93 3.84 4znbB1 ILE 191 H -0.01 0.18 0.14 -0.55 8.25 8.02 4znbB1 ILE 191 HA -0.12 0.11 0.23 -0.75 4.18 3.64 4znbB1 ILE 191 HB -0.13 0.08 0.08 -0.04 1.89 1.88 4znbB1 ILE 191 HG12 0.02 0.00 -0.06 -0.04 1.49 1.42 4znbB1 ILE 191 HG13 -0.41 0.01 -0.03 -0.04 1.21 0.74 4znbB1 ILE 191 HG23 -0.32 0.03 -0.04 -0.04 0.93 0.57 4znbB1 ILE 191 HD13 -0.38 -0.00 -0.00 -0.04 0.88 0.46 4znbB1 GLY 192 H 0.00 -0.06 -0.29 -0.55 8.43 7.54 4znbB1 GLY 192 HA2 0.01 -0.02 0.24 -0.51 4.01 3.74 4znbB1 GLY 192 HA3 0.06 0.15 0.43 -0.51 4.01 4.14 4znbB1 ASN 193 H 0.03 0.12 0.12 -0.55 8.53 8.26 4znbB1 ASN 193 HA 0.01 0.01 0.41 -0.75 4.76 4.43 4znbB1 ASN 193 HB2 -0.02 0.05 0.15 -0.04 2.88 3.02 4znbB1 ASN 193 HB3 0.03 0.02 0.22 -0.04 2.79 3.02 4znbB1 ASN 193 HD21 -0.23 -0.01 0.00 -0.04 7.03 6.75 4znbB1 ASN 193 HD22 -0.18 0.02 0.04 -0.04 7.74 7.58 4znbB1 ILE 194 H -0.00 0.19 0.23 -0.55 8.25 8.11 4znbB1 ILE 194 HA -0.04 0.23 0.83 -0.75 4.18 4.45 4znbB1 ILE 194 HB -0.02 -0.05 0.20 -0.04 1.89 1.98 4znbB1 ILE 194 HG12 -0.03 0.04 0.11 -0.04 1.49 1.57 4znbB1 ILE 194 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.10 4znbB1 ILE 194 HG23 -0.05 0.07 -0.09 -0.04 0.93 0.82 4znbB1 ILE 194 HD13 -0.13 0.00 0.00 -0.04 0.88 0.72 4znbB1 SER 195 H -0.02 0.07 -0.32 -0.55 8.46 7.65 4znbB1 SER 195 HA 0.03 0.12 0.42 -0.75 4.49 4.30 4znbB1 SER 195 HB2 0.06 0.06 0.07 -0.04 3.95 4.10 4znbB1 SER 195 HB3 0.01 -0.03 0.09 -0.04 3.93 3.97 4znbB1 ASP 196 H -0.03 0.12 -0.20 -0.55 8.40 7.75 4znbB1 ASP 196 HA 0.07 0.28 0.90 -0.75 4.63 5.13 4znbB1 ASP 196 HB2 0.39 0.03 -0.04 -0.04 2.71 3.05 4znbB1 ASP 196 HB3 0.07 0.00 0.12 -0.04 2.70 2.85 4znbB1 ALA 197 H -0.07 0.28 -0.34 -0.55 8.40 7.72 4znbB1 ALA 197 HA -0.24 0.05 0.33 -0.75 4.34 3.72 4znbB1 ALA 197 HB3 -0.13 0.05 0.14 -0.04 1.41 1.43 4znbB1 ASP 198 H -0.14 0.55 -0.06 -0.55 8.40 8.20 4znbB1 ASP 198 HA 0.03 0.24 0.85 -0.75 4.63 4.99 4znbB1 ASP 198 HB2 -0.01 0.06 -0.07 -0.04 2.71 2.66 4znbB1 ASP 198 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.64 4znbB1 VAL 199 H 0.11 0.30 -0.29 -0.55 8.24 7.82 4znbB1 VAL 199 HA 0.40 0.07 0.34 -0.75 4.13 4.19 4znbB1 VAL 199 HB 0.17 -0.00 0.04 -0.04 2.12 2.28 4znbB1 VAL 199 HG13 0.27 0.02 -0.09 -0.04 0.97 1.13 4znbB1 VAL 199 HG23 0.07 0.03 -0.00 -0.04 0.95 1.01 4znbB1 THR 200 H 0.11 0.06 -0.39 -0.55 8.28 7.52 4znbB1 THR 200 HA 0.10 0.16 0.49 -0.75 4.39 4.38 4znbB1 THR 200 HB 0.06 0.03 0.02 -0.04 4.32 4.38 4znbB1 THR 200 HG23 0.07 0.01 -0.00 -0.04 1.22 1.26 4znbB1 ALA 201 H 0.11 0.41 -0.09 -0.55 8.40 8.29 4znbB1 ALA 201 HA 0.07 0.13 0.85 -0.75 4.34 4.64 4znbB1 ALA 201 HB3 0.05 -0.01 0.09 -0.04 1.41 1.49 4znbB1 TRP 202 H 0.30 0.28 -0.24 -0.55 7.97 7.75 4znbB1 TRP 202 HA -0.01 0.18 0.48 -0.75 4.62 4.51 4znbB1 TRP 202 HB2 -0.00 -0.00 -0.06 -0.04 3.23 3.12 4znbB1 TRP 202 HB3 -0.00 0.12 -0.01 -0.04 3.23 3.30 4znbB1 TRP 202 HD1 -0.01 -0.06 0.07 -0.04 7.22 7.18 4znbB1 TRP 202 HE1 -0.01 0.40 0.08 -0.04 10.20 10.64 4znbB1 TRP 202 HE3 -0.04 -0.04 -0.14 -0.04 7.59 7.32 4znbB1 TRP 202 HZ2 -0.00 0.11 -0.08 -0.04 7.44 7.42 4znbB1 TRP 202 HZ3 -0.06 0.02 -0.09 -0.04 7.13 6.96 4znbB1 TRP 202 HH2 0.05 0.13 -0.05 -0.04 7.19 7.28 4znbB1 PRO 203 HA -0.00 0.07 0.48 -0.51 4.44 4.47 4znbB1 PRO 203 HB2 0.03 0.02 0.03 -0.04 2.28 2.33 4znbB1 PRO 203 HB3 -0.01 0.03 0.05 -0.04 2.02 2.06 4znbB1 PRO 203 HG2 0.03 0.09 0.03 -0.04 2.03 2.14 4znbB1 PRO 203 HG3 -0.04 0.01 -0.01 -0.04 2.03 1.95 4znbB1 PRO 203 HD2 0.12 0.18 -0.33 -0.04 3.68 3.61 4znbB1 PRO 203 HD3 0.20 0.27 0.05 -0.04 3.65 4.13 4znbB1 LYS 204 H 0.07 0.24 -0.21 -0.55 8.42 7.96 4znbB1 LYS 204 HA 0.02 0.04 0.41 -0.75 4.32 4.03 4znbB1 LYS 204 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 4znbB1 LYS 204 HB3 0.03 0.10 0.11 -0.04 1.79 1.98 4znbB1 LYS 204 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 4znbB1 LYS 204 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 4znbB1 LYS 204 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 4znbB1 LYS 204 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 4znbB1 LYS 204 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 4znbB1 LYS 204 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 4znbB1 THR 205 H 0.08 0.52 -0.10 -0.55 8.28 8.22 4znbB1 THR 205 HA -0.02 0.10 0.40 -0.75 4.39 4.12 4znbB1 THR 205 HB 0.12 0.10 0.03 -0.04 4.32 4.53 4znbB1 THR 205 HG23 -0.06 -0.00 -0.32 -0.04 1.22 0.80 4znbB1 LEU 206 H 0.13 0.41 -0.47 -0.55 8.37 7.89 4znbB1 LEU 206 HA 0.09 0.00 0.43 -0.75 4.35 4.11 4znbB1 LEU 206 HB2 0.03 0.15 0.16 -0.04 1.64 1.95 4znbB1 LEU 206 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 4znbB1 LEU 206 HG 0.35 0.34 0.07 -0.04 1.64 2.36 4znbB1 LEU 206 HD13 -0.22 -0.03 -0.12 -0.04 0.93 0.52 4znbB1 LEU 206 HD23 0.24 0.01 -0.07 -0.04 0.89 1.03 4znbB1 ASP 207 H 0.02 0.45 -0.12 -0.55 8.40 8.21 4znbB1 ASP 207 HA -0.01 -0.01 0.46 -0.75 4.63 4.32 4znbB1 ASP 207 HB2 -0.01 0.15 0.28 -0.04 2.71 3.09 4znbB1 ASP 207 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.63 4znbB1 LYS 208 H -0.02 0.59 -0.16 -0.55 8.42 8.28 4znbB1 LYS 208 HA -0.10 0.01 0.38 -0.75 4.32 3.86 4znbB1 LYS 208 HB2 -0.06 0.17 0.10 -0.04 1.87 2.04 4znbB1 LYS 208 HB3 -0.11 -0.06 0.03 -0.04 1.79 1.61 4znbB1 LYS 208 HG2 -0.06 -0.07 0.01 -0.04 1.46 1.30 4znbB1 LYS 208 HG3 -0.04 0.12 0.01 -0.04 1.46 1.51 4znbB1 LYS 208 HD2 -0.06 0.18 0.06 -0.04 1.69 1.83 4znbB1 LYS 208 HD3 -0.07 -0.05 0.05 -0.04 1.68 1.56 4znbB1 LYS 208 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.85 4znbB1 LYS 208 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.80 4znbB1 VAL 209 H -0.01 0.39 -0.30 -0.55 8.24 7.78 4znbB1 VAL 209 HA 0.02 0.05 0.58 -0.75 4.13 4.03 4znbB1 VAL 209 HB 0.07 0.06 0.08 -0.04 2.12 2.29 4znbB1 VAL 209 HG13 0.17 -0.03 -0.17 -0.04 0.97 0.90 4znbB1 VAL 209 HG23 0.08 0.08 -0.06 -0.04 0.95 1.01 4znbB1 LYS 210 H -0.01 0.50 -0.20 -0.55 8.42 8.16 4znbB1 ALA 211 H -0.09 0.47 -0.11 -0.55 8.40 8.12 4znbB1 ALA 211 HA -0.11 0.02 0.29 -0.75 4.34 3.79 4znbB1 ALA 211 HB3 -0.12 0.00 0.05 -0.04 1.41 1.30 4znbB1 LYS 212 H -0.34 0.28 -0.43 -0.55 8.42 7.37 4znbB1 LYS 212 HA -0.52 0.02 0.38 -0.75 4.32 3.45 4znbB1 LYS 212 HB2 -0.65 0.17 0.14 -0.04 1.87 1.49 4znbB1 LYS 212 HB3 -1.51 0.02 0.04 -0.04 1.79 0.30 4znbB1 LYS 212 HG2 -2.21 -0.05 -0.17 -0.04 1.46 -1.01 4znbB1 LYS 212 HG3 -0.84 -0.03 0.04 -0.04 1.46 0.59 4znbB1 LYS 212 HD2 -0.68 0.08 -0.03 -0.04 1.69 1.01 4znbB1 LYS 212 HD3 -1.21 -0.06 -0.09 -0.04 1.68 0.28 4znbB1 LYS 212 HE2 -0.47 0.01 -0.03 -0.04 2.99 2.46 4znbB1 LYS 212 HE3 -0.74 -0.03 -0.06 -0.04 2.99 2.12 4znbB1 PHE 213 H -0.35 0.43 -0.38 -0.55 8.34 7.48 4znbB1 PHE 213 HA -0.55 0.18 0.94 -0.75 4.62 4.44 4znbB1 PHE 213 HB2 -0.61 -0.01 0.15 -0.04 3.15 2.63 4znbB1 PHE 213 HB3 -1.94 -0.07 0.00 -0.04 3.06 1.01 4znbB1 PHE 213 HD2 -1.59 0.17 -0.05 -0.04 7.28 5.77 4znbB1 PHE 213 HE2 -0.27 -0.02 -0.09 -0.04 7.38 6.97 4znbB1 PHE 213 HZ -0.24 -0.02 -0.14 -0.04 7.32 6.89 4znbB1 PRO 214 HA -0.02 0.14 0.64 -0.51 4.44 4.69 4znbB1 PRO 214 HB2 -0.02 -0.04 0.06 -0.04 2.28 2.24 4znbB1 PRO 214 HB3 -0.05 0.09 0.09 -0.04 2.02 2.10 4znbB1 PRO 214 HG2 -0.03 -0.05 -0.02 -0.04 2.03 1.89 4znbB1 PRO 214 HG3 -0.07 0.05 0.02 -0.04 2.03 1.99 4znbB1 PRO 214 HD2 -0.17 0.15 -0.06 -0.04 3.68 3.55 4znbB1 PRO 214 HD3 -0.19 0.49 -0.41 -0.04 3.65 3.50 4znbB1 SER 215 H 0.05 0.07 -0.38 -0.55 8.46 7.66 4znbB1 SER 215 HA 0.08 0.21 0.68 -0.75 4.49 4.71 4znbB1 SER 215 HB2 0.14 0.02 0.09 -0.04 3.95 4.16 4znbB1 SER 215 HB3 0.13 -0.01 0.00 -0.04 3.93 4.00 4znbB1 ALA 216 H 0.13 0.25 -0.50 -0.55 8.40 7.73 4znbB1 ALA 216 HA 0.51 -0.04 0.21 -0.75 4.34 4.27 4znbB1 ALA 216 HB3 0.18 -0.00 -0.08 -0.04 1.41 1.46 4znbB1 ARG 217 H 0.15 0.52 0.32 -0.55 8.46 8.89 4znbB1 ARG 217 HA -0.08 0.07 0.79 -0.75 4.34 4.36 4znbB1 ARG 217 HB2 -0.03 0.02 0.29 -0.04 1.90 2.14 4znbB1 ARG 217 HB3 -0.03 0.14 0.43 -0.04 1.80 2.30 4znbB1 ARG 217 HG2 -0.79 -0.06 -0.07 -0.04 1.67 0.72 4znbB1 ARG 217 HG3 -0.24 -0.06 0.11 -0.04 1.67 1.44 4znbB1 ARG 217 HD2 -0.05 0.03 0.12 -0.04 3.22 3.28 4znbB1 ARG 217 HD3 0.01 0.05 0.11 -0.04 3.22 3.35 4znbB1 TYR 218 H 0.14 0.32 0.37 -0.55 8.29 8.57 4znbB1 TYR 218 HA 0.11 0.34 1.03 -0.75 4.56 5.28 4znbB1 TYR 218 HB2 -0.04 -0.04 0.18 -0.04 3.06 3.13 4znbB1 TYR 218 HB3 -0.03 -0.03 0.01 -0.04 2.98 2.89 4znbB1 TYR 218 HD2 0.09 0.07 0.04 -0.04 7.15 7.31 4znbB1 TYR 218 HE2 0.09 0.03 0.02 -0.04 6.85 6.95 4znbB1 VAL 219 H 0.28 0.78 0.20 -0.55 8.24 8.96 4znbB1 VAL 219 HA 0.18 0.21 0.92 -0.75 4.13 4.69 4znbB1 VAL 219 HB 0.15 0.05 -0.22 -0.04 2.12 2.05 4znbB1 VAL 219 HG13 0.11 -0.02 -0.30 -0.04 0.97 0.72 4znbB1 VAL 219 HG23 0.13 -0.01 -0.31 -0.04 0.95 0.72 4znbB1 VAL 220 H 0.19 0.58 0.26 -0.55 8.24 8.72 4znbB1 VAL 220 HA 0.23 0.14 0.82 -0.75 4.13 4.56 4znbB1 VAL 220 HB 0.28 -0.08 0.11 -0.04 2.12 2.39 4znbB1 VAL 220 HG13 0.09 0.06 -0.06 -0.04 0.97 1.02 4znbB1 VAL 220 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 4znbB1 PRO 221 HA 0.07 0.12 0.52 -0.51 4.44 4.64 4znbB1 PRO 221 HB2 0.09 0.10 -0.17 -0.04 2.28 2.26 4znbB1 PRO 221 HB3 0.10 -0.00 -0.49 -0.04 2.02 1.59 4znbB1 PRO 221 HG2 0.09 0.07 -0.60 -0.04 2.03 1.55 4znbB1 PRO 221 HG3 0.09 0.04 -0.40 -0.04 2.03 1.72 4znbB1 PRO 221 HD2 0.17 0.07 -0.05 -0.04 3.68 3.83 4znbB1 PRO 221 HD3 0.16 0.22 0.09 -0.04 3.65 4.07 4znbB1 GLY 222 H 0.02 0.45 -0.19 -0.55 8.43 8.17 4znbB1 GLY 222 HA2 -0.03 0.09 0.33 -0.51 4.01 3.89 4znbB1 GLY 222 HA3 -0.14 -0.08 0.17 -0.51 4.01 3.45 4znbB1 HIS 223 H 0.10 0.25 -0.06 -0.55 8.41 8.16 4znbB1 HIS 223 HA 0.02 0.13 0.75 -0.75 4.63 4.78 4znbB1 HIS 223 HB2 0.02 -0.07 0.05 -0.04 3.26 3.22 4znbB1 HIS 223 HB3 0.02 0.11 0.08 -0.04 3.20 3.36 4znbB1 HIS 223 HD2 -0.04 -0.02 -0.04 -0.04 6.97 6.83 4znbB1 HIS 223 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.63 4znbB1 GLY 224 H 0.08 0.14 -0.00 -0.55 8.43 8.11 4znbB1 GLY 224 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 4znbB1 GLY 224 HA3 0.06 0.13 0.85 -0.51 4.01 4.54 4znbB1 ASP 225 H -0.01 0.04 0.14 -0.55 8.40 8.03 4znbB1 ASP 225 HA -0.04 0.11 0.64 -0.75 4.63 4.58 4znbB1 ASP 225 HB2 -0.12 -0.07 0.13 -0.04 2.71 2.62 4znbB1 ASP 225 HB3 -0.28 0.13 0.08 -0.04 2.70 2.59 4znbB1 TYR 226 H -0.05 0.10 0.16 -0.55 8.29 7.95 4znbB1 TYR 226 HA 0.06 0.11 0.50 -0.75 4.56 4.47 4znbB1 TYR 226 HB2 0.05 0.01 -0.07 -0.04 3.06 3.02 4znbB1 TYR 226 HB3 -0.00 -0.01 0.09 -0.04 2.98 3.02 4znbB1 TYR 226 HD2 0.02 0.05 -0.09 -0.04 7.15 7.10 4znbB1 TYR 226 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.67 4znbB1 GLY 227 H 0.29 0.52 0.21 -0.55 8.43 8.89 4znbB1 GLY 227 HA2 0.13 0.13 0.61 -0.51 4.01 4.37 4znbB1 GLY 227 HA3 0.08 -0.06 0.41 -0.51 4.01 3.92 4znbB1 GLY 228 H 0.09 0.05 0.19 -0.55 8.43 8.22 4znbB1 GLY 228 HA2 0.13 0.26 0.87 -0.51 4.01 4.76 4znbB1 GLY 228 HA3 0.06 0.13 0.39 -0.51 4.01 4.08 4znbB1 THR 229 H 0.06 0.37 0.07 -0.55 8.28 8.23 4znbB1 THR 229 HA 0.07 0.07 0.27 -0.75 4.39 4.04 4znbB1 THR 229 HB 0.04 -0.00 0.12 -0.04 4.32 4.43 4znbB1 THR 229 HG23 0.06 0.07 0.04 -0.04 1.22 1.35 4znbB1 GLU 230 H 0.04 0.06 -0.56 -0.55 8.60 7.59 4znbB1 GLU 230 HA 0.03 0.09 0.53 -0.75 4.29 4.19 4znbB1 GLU 230 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 4znbB1 GLU 230 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 4znbB1 GLU 230 HG2 0.02 0.06 -0.23 -0.04 2.34 2.15 4znbB1 GLU 230 HG3 -0.01 0.06 -0.03 -0.04 2.34 2.32 4znbB1 LEU 231 H 0.07 0.49 -0.13 -0.55 8.37 8.25 4znbB1 LEU 231 HA 0.12 0.07 0.34 -0.75 4.35 4.13 4znbB1 LEU 231 HB2 0.10 0.09 0.02 -0.04 1.64 1.81 4znbB1 LEU 231 HB3 0.10 0.04 -0.11 -0.04 1.64 1.63 4znbB1 LEU 231 HG 0.09 -0.05 0.03 -0.04 1.64 1.68 4znbB1 LEU 231 HD13 0.07 0.02 0.04 -0.04 0.93 1.02 4znbB1 LEU 231 HD23 0.11 0.09 -0.11 -0.04 0.89 0.94 4znbB1 ILE 232 H 0.06 0.28 -0.37 -0.55 8.25 7.67 4znbB1 ILE 232 HA 0.05 0.06 0.43 -0.75 4.18 3.97 4znbB1 ILE 232 HB 0.04 0.15 0.16 -0.04 1.89 2.20 4znbB1 ILE 232 HG12 0.07 -0.02 -0.07 -0.04 1.49 1.42 4znbB1 ILE 232 HG13 0.07 -0.08 -0.02 -0.04 1.21 1.13 4znbB1 ILE 232 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 4znbB1 ILE 232 HD13 0.06 0.01 -0.14 -0.04 0.88 0.77 4znbB1 GLU 233 H 0.03 0.26 -0.02 -0.55 8.60 8.33 4znbB1 GLU 233 HA -0.00 0.04 0.36 -0.75 4.29 3.93 4znbB1 GLU 233 HB2 0.03 0.07 0.05 -0.04 2.09 2.20 4znbB1 GLU 233 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 4znbB1 GLU 233 HG2 0.00 0.01 0.02 -0.04 2.34 2.34 4znbB1 GLU 233 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 4znbB1 HIS 234 H 0.11 0.36 -0.45 -0.55 8.41 7.89 4znbB1 HIS 234 HA -0.03 0.05 0.52 -0.75 4.63 4.41 4znbB1 HIS 234 HB2 -0.01 0.01 0.04 -0.04 3.26 3.27 4znbB1 HIS 234 HB3 -0.01 0.08 0.05 -0.04 3.20 3.28 4znbB1 HIS 234 HD2 -0.01 0.16 -0.33 -0.04 6.97 6.75 4znbB1 HIS 234 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67 4znbB1 THR 235 H -0.03 0.60 -0.05 -0.55 8.28 8.25 4znbB1 THR 235 HA -0.31 0.02 0.38 -0.75 4.39 3.73 4znbB1 THR 235 HB -0.08 0.11 0.22 -0.04 4.32 4.53 4znbB1 THR 235 HG23 -0.27 0.07 -0.07 -0.04 1.22 0.90 4znbB1 LYS 236 H -0.12 0.60 -0.11 -0.55 8.42 8.25 4znbB1 LYS 236 HA -0.24 -0.02 0.30 -0.75 4.32 3.61 4znbB1 LYS 236 HB2 -0.06 0.07 0.07 -0.04 1.87 1.90 4znbB1 LYS 236 HB3 -0.06 0.10 0.07 -0.04 1.79 1.87 4znbB1 LYS 236 HG2 -0.07 -0.03 -0.10 -0.04 1.46 1.22 4znbB1 LYS 236 HG3 -0.07 -0.06 0.08 -0.04 1.46 1.37 4znbB1 LYS 236 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 4znbB1 LYS 236 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.59 4znbB1 LYS 236 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 4znbB1 LYS 236 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 4znbB1 GLN 237 H -0.12 0.40 -0.48 -0.55 8.47 7.72 4znbB1 ILE 238 H -0.29 0.64 -0.10 -0.55 8.25 7.95 4znbB1 ILE 238 HA -0.14 0.01 0.25 -0.75 4.18 3.54 4znbB1 ILE 238 HB -0.35 0.14 0.08 -0.04 1.89 1.71 4znbB1 ILE 238 HG12 -0.25 -0.03 -0.10 -0.04 1.49 1.07 4znbB1 ILE 238 HG13 -0.62 0.31 0.03 -0.04 1.21 0.89 4znbB1 ILE 238 HG23 -0.17 0.01 -0.40 -0.04 0.93 0.32 4znbB1 ILE 238 HD13 -0.33 0.01 -0.36 -0.04 0.88 0.16 4znbB1 VAL 239 H -0.32 0.48 -0.38 -0.55 8.24 7.48 4znbB1 VAL 239 HA -0.23 0.03 0.52 -0.75 4.13 3.70 4znbB1 VAL 239 HB -0.41 0.07 0.06 -0.04 2.12 1.80 4znbB1 VAL 239 HG13 -0.11 -0.05 -0.10 -0.04 0.97 0.67 4znbB1 VAL 239 HG23 -1.46 0.03 -0.09 -0.04 0.95 -0.62 4znbB1 ASN 240 H -0.12 0.72 0.08 -0.55 8.53 8.67 4znbB1 ASN 240 HA -0.02 -0.00 0.46 -0.75 4.76 4.45 4znbB1 ASN 240 HB2 -0.05 0.13 0.22 -0.04 2.88 3.13 4znbB1 ASN 240 HB3 -0.03 -0.04 0.05 -0.04 2.79 2.73 4znbB1 ASN 240 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.89 4znbB1 ASN 240 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.65 4znbB1 GLN 241 H -0.05 0.63 -0.19 -0.55 8.47 8.32 4znbB1 GLN 241 HA -0.03 -0.01 0.29 -0.75 4.36 3.87 4znbB1 GLN 241 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 4znbB1 GLN 241 HB3 -0.03 0.15 0.04 -0.04 2.02 2.14 4znbB1 GLN 241 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.34 4znbB1 GLN 241 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 4znbB1 GLN 241 HE21 -0.03 0.00 0.00 -0.04 6.97 6.91 4znbB1 GLN 241 HE22 -0.03 -0.02 0.04 -0.04 7.69 7.65 4znbB1 TYR 242 H 0.06 0.31 -0.45 -0.55 8.29 7.66 4znbB1 TYR 242 HA -0.03 0.01 0.43 -0.75 4.56 4.20 4znbB1 TYR 242 HB2 -0.07 0.04 0.18 -0.04 3.06 3.17 4znbB1 TYR 242 HB3 -0.06 0.18 0.24 -0.04 2.98 3.29 4znbB1 TYR 242 HD2 0.01 0.00 -0.07 -0.04 7.15 7.04 4znbB1 TYR 242 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.77 4znbB1 ILE 243 H 0.11 0.58 -0.02 -0.55 8.25 8.37 4znbB1 ILE 243 HA -0.01 -0.03 0.31 -0.75 4.18 3.70 4znbB1 ILE 243 HB 0.03 0.13 0.20 -0.04 1.89 2.21 4znbB1 ILE 243 HG12 0.14 -0.10 -0.06 -0.04 1.49 1.43 4znbB1 ILE 243 HG13 0.20 0.03 0.02 -0.04 1.21 1.43 4znbB1 ILE 243 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 4znbB1 ILE 243 HD13 0.08 0.06 -0.08 -0.04 0.88 0.89 4znbB1 GLU 244 H -0.04 0.48 -0.34 -0.55 8.60 8.15 4znbB1 GLU 244 HA -0.04 0.06 0.41 -0.75 4.29 3.96 4znbB1 GLU 244 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.02 4znbB1 GLU 244 HB3 -0.04 0.05 0.14 -0.04 1.99 2.11 4znbB1 GLU 244 HG2 -0.04 0.03 -0.23 -0.04 2.34 2.06 4znbB1 GLU 244 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 4znbB1 SER 245 H -0.11 0.61 -0.03 -0.55 8.46 8.38 4znbB1 SER 245 HA -0.08 0.01 0.42 -0.75 4.49 4.09 4znbB1 SER 245 HB2 -0.08 -0.11 0.13 -0.04 3.95 3.86 4znbB1 SER 245 HB3 -0.08 0.12 0.18 -0.04 3.93 4.12 4znbB1 THR 246 H -0.24 0.42 -0.40 -0.55 8.28 7.51 4znbB1 THR 246 HA -0.13 0.19 1.05 -0.75 4.39 4.74 4znbB1 THR 246 HB -0.17 -0.08 0.18 -0.04 4.32 4.20 4znbB1 THR 246 HG23 -0.47 -0.00 -0.11 -0.04 1.22 0.60 4znbB1 SER 247 H -0.09 0.46 -0.37 -0.55 8.46 7.92 4znbB1 SER 247 HA -0.04 0.09 0.47 -0.75 4.49 4.25 4znbB1 SER 247 HB2 -0.04 0.19 0.13 -0.04 3.95 4.19 4znbB1 SER 247 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.85