============================================================================= 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 19 0.840 53.116 56.504 25.693 -99.200 -91.000 TYR 21 0.840 42.942 55.430 22.733 -99.200 -91.000 HIS 42 0.900 55.256 65.718 34.961 -99.200 -91.000 TRP 62 1.040 47.898 52.867 31.811 -99.200 -91.000 TRP6 62 1.020 49.037 53.895 29.999 -99.200 -91.000 HIS 68 0.900 54.034 58.406 36.975 -99.200 -91.000 PHE 74 1.000 38.258 64.325 22.593 -99.200 -91.000 HIS 78 0.900 34.873 60.736 12.100 -99.200 -91.000 TRP 79 1.040 29.479 63.491 12.742 -99.200 -91.000 TRP6 79 1.020 27.780 61.866 13.020 -99.200 -91.000 HIS 80 0.900 30.695 58.607 12.078 -99.200 -91.000 TYR 89 0.840 36.231 60.672 32.622 -99.200 -91.000 TYR 98 0.840 41.554 73.811 21.946 -99.200 -91.000 HIS 117 0.900 38.078 76.496 23.421 -99.200 -91.000 PHE 119 1.000 40.327 72.816 13.433 -99.200 -91.000 TYR 135 0.840 47.521 70.991 9.355 -99.200 -91.000 TYR 136 0.840 37.341 69.885 6.231 -99.200 -91.000 HIS 141 0.900 34.709 57.425 8.508 -99.200 -91.000 TRP 149 1.040 52.860 67.380 10.974 -99.200 -91.000 TRP6 149 1.020 53.716 65.259 10.388 -99.200 -91.000 PHE 157 1.000 44.420 59.486 15.609 -99.200 -91.000 TRP 181 1.040 38.721 58.730 2.138 -99.200 -91.000 TRP6 181 1.020 37.462 57.000 3.107 -99.200 -91.000 PHE 192 1.000 50.152 66.496 7.308 -99.200 -91.000 TYR 197 0.840 56.342 55.161 14.080 -99.200 -91.000 HIS 202 0.900 38.068 51.654 13.608 -99.200 -91.000 TYR 205 0.840 52.317 52.021 14.774 -99.200 -91.000 HIS 213 0.900 45.827 49.464 2.199 -99.200 -91.000 TYR 221 0.840 32.138 52.180 -2.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3znbB1 SER 21 H 0.01 0.02 0.08 -0.55 8.46 8.02 3znbB1 SER 21 HA 0.01 0.09 0.34 -0.75 4.49 4.17 3znbB1 SER 21 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 3znbB1 SER 21 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.92 3znbB1 VAL 22 H -0.04 0.44 0.23 -0.55 8.24 8.32 3znbB1 VAL 22 HA -0.02 0.15 1.03 -0.75 4.13 4.54 3znbB1 VAL 22 HB -0.02 0.06 0.21 -0.04 2.12 2.33 3znbB1 VAL 22 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 3znbB1 VAL 22 HG23 0.07 0.06 -0.16 -0.04 0.95 0.88 3znbB1 LYS 23 H -0.04 0.18 0.06 -0.55 8.42 8.06 3znbB1 ILE 24 H -0.25 0.53 0.53 -0.55 8.25 8.51 3znbB1 ILE 24 HA -0.20 0.20 0.90 -0.75 4.18 4.33 3znbB1 ILE 24 HB -1.02 -0.03 0.13 -0.04 1.89 0.93 3znbB1 ILE 24 HG12 -0.41 0.08 -0.32 -0.04 1.49 0.79 3znbB1 ILE 24 HG13 -0.29 -0.06 -0.49 -0.04 1.21 0.33 3znbB1 ILE 24 HG23 -1.31 0.02 -0.07 -0.04 0.93 -0.47 3znbB1 ILE 24 HD13 -0.57 -0.02 -0.13 -0.04 0.88 0.12 3znbB1 SER 25 H -0.12 0.47 0.23 -0.55 8.46 8.49 3znbB1 SER 25 HA -0.04 0.10 0.41 -0.75 4.49 4.20 3znbB1 SER 25 HB2 -0.07 0.27 0.14 -0.04 3.95 4.25 3znbB1 SER 25 HB3 -0.10 -0.07 -0.04 -0.04 3.93 3.67 3znbB1 ASP 26 H -0.03 0.17 0.15 -0.55 8.40 8.14 3znbB1 ASP 26 HA -0.03 0.13 0.43 -0.75 4.63 4.41 3znbB1 ASP 26 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.73 3znbB1 ASP 26 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 3znbB1 ASP 27 H -0.04 -0.09 -0.24 -0.55 8.40 7.48 3znbB1 ASP 27 HA -0.02 0.29 0.93 -0.75 4.63 5.08 3znbB1 ASP 27 HB2 -0.03 -0.07 0.09 -0.04 2.71 2.66 3znbB1 ASP 27 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 3znbB1 ILE 28 H -0.07 -0.05 -0.06 -0.55 8.25 7.52 3znbB1 ILE 28 HA -0.02 0.43 1.05 -0.75 4.18 4.89 3znbB1 ILE 28 HB -0.16 -0.03 -0.04 -0.04 1.89 1.62 3znbB1 ILE 28 HG12 -0.05 0.02 -0.06 -0.04 1.49 1.36 3znbB1 ILE 28 HG13 -0.05 -0.18 -0.16 -0.04 1.21 0.79 3znbB1 ILE 28 HG23 -0.14 0.02 -0.19 -0.04 0.93 0.58 3znbB1 ILE 28 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.71 3znbB1 SER 29 H -0.04 0.53 0.36 -0.55 8.46 8.77 3znbB1 SER 29 HA -0.18 0.07 0.84 -0.75 4.49 4.46 3znbB1 SER 29 HB2 -0.07 -0.04 -0.23 -0.04 3.95 3.56 3znbB1 SER 29 HB3 -0.06 0.04 -0.15 -0.04 3.93 3.72 3znbB1 ILE 30 H -0.24 0.76 0.30 -0.55 8.25 8.53 3znbB1 ILE 30 HA -0.05 0.19 1.14 -0.75 4.18 4.71 3znbB1 ILE 30 HB -0.29 0.04 -0.11 -0.04 1.89 1.49 3znbB1 ILE 30 HG12 -0.76 -0.07 -0.21 -0.04 1.49 0.42 3znbB1 ILE 30 HG13 -2.18 0.04 -0.12 -0.04 1.21 -1.08 3znbB1 ILE 30 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 3znbB1 ILE 30 HD13 -0.38 0.01 -0.24 -0.04 0.88 0.23 3znbB1 THR 31 H 0.07 0.61 0.27 -0.55 8.28 8.67 3znbB1 THR 31 HA 0.07 0.23 0.91 -0.75 4.39 4.85 3znbB1 THR 31 HB 0.03 0.02 0.07 -0.04 4.32 4.40 3znbB1 THR 31 HG23 0.05 0.03 -0.23 -0.04 1.22 1.03 3znbB1 GLN 32 H 0.07 0.25 0.14 -0.55 8.47 8.38 3znbB1 GLN 32 HA -0.45 0.04 0.71 -0.75 4.36 3.90 3znbB1 GLN 32 HB2 -0.09 -0.01 0.07 -0.04 2.15 2.08 3znbB1 GLN 32 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 3znbB1 GLN 32 HG2 -0.23 -0.10 -0.27 -0.04 2.40 1.76 3znbB1 GLN 32 HG3 -0.71 0.11 0.17 -0.04 2.39 1.92 3znbB1 GLN 32 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 3znbB1 GLN 32 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.54 3znbB1 LEU 33 H -0.34 0.69 0.49 -0.55 8.37 8.66 3znbB1 LEU 33 HA -0.22 0.20 0.93 -0.75 4.35 4.51 3znbB1 LEU 33 HB2 -0.22 -0.04 -0.04 -0.04 1.64 1.30 3znbB1 LEU 33 HB3 -0.30 -0.03 0.06 -0.04 1.64 1.32 3znbB1 LEU 33 HG -0.36 0.01 -0.15 -0.04 1.64 1.09 3znbB1 LEU 33 HD13 -0.72 -0.02 -0.12 -0.04 0.93 0.02 3znbB1 LEU 33 HD23 -0.85 0.05 -0.23 -0.04 0.89 -0.18 3znbB1 SER 34 H -0.29 0.53 0.35 -0.55 8.46 8.51 3znbB1 SER 34 HA -0.06 0.17 0.55 -0.75 4.49 4.39 3znbB1 SER 34 HB2 -0.07 -0.05 0.23 -0.04 3.95 4.02 3znbB1 SER 34 HB3 -0.04 0.23 -0.09 -0.04 3.93 3.98 3znbB1 ASP 35 H -0.07 0.17 0.19 -0.55 8.40 8.15 3znbB1 ASP 35 HA -0.07 0.17 0.43 -0.75 4.63 4.40 3znbB1 ASP 35 HB2 -0.04 -0.03 0.16 -0.04 2.71 2.77 3znbB1 ASP 35 HB3 -0.02 0.06 0.10 -0.04 2.70 2.80 3znbB1 LYS 36 H -0.07 -0.05 -0.10 -0.55 8.42 7.64 3znbB1 LYS 36 HA 0.02 0.26 0.76 -0.75 4.32 4.60 3znbB1 LYS 36 HB2 -0.05 -0.09 0.11 -0.04 1.87 1.80 3znbB1 LYS 36 HB3 -0.03 0.04 0.15 -0.04 1.79 1.91 3znbB1 LYS 36 HG2 -0.02 0.18 0.07 -0.04 1.46 1.65 3znbB1 LYS 36 HG3 -0.03 -0.11 -0.08 -0.04 1.46 1.20 3znbB1 LYS 36 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 3znbB1 LYS 36 HD3 -0.04 0.04 0.07 -0.04 1.68 1.71 3znbB1 LYS 36 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.96 3znbB1 LYS 36 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 3znbB1 VAL 37 H -0.14 -0.01 -0.19 -0.55 8.24 7.35 3znbB1 VAL 37 HA 0.04 0.44 1.44 -0.75 4.13 5.30 3znbB1 VAL 37 HB -0.11 -0.06 -0.03 -0.04 2.12 1.88 3znbB1 VAL 37 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 3znbB1 VAL 37 HG23 -0.07 -0.02 -0.16 -0.04 0.95 0.66 3znbB1 TYR 38 H 0.14 0.51 0.41 -0.55 8.29 8.81 3znbB1 TYR 38 HA -0.04 0.12 1.04 -0.75 4.56 4.93 3znbB1 TYR 38 HB2 0.08 0.01 0.02 -0.04 3.06 3.13 3znbB1 TYR 38 HB3 0.07 -0.02 -0.17 -0.04 2.98 2.83 3znbB1 TYR 38 HD2 0.07 0.00 -0.30 -0.04 7.15 6.89 3znbB1 TYR 38 HE2 0.08 0.06 -0.14 -0.04 6.85 6.81 3znbB1 THR 39 H 0.02 0.85 0.35 -0.55 8.28 8.95 3znbB1 THR 39 HA -0.12 0.22 1.06 -0.75 4.39 4.80 3znbB1 THR 39 HB -0.26 -0.05 0.03 -0.04 4.32 3.99 3znbB1 THR 39 HG23 -0.23 -0.03 0.03 -0.04 1.22 0.95 3znbB1 TYR 40 H -0.28 0.39 0.21 -0.55 8.29 8.06 3znbB1 TYR 40 HA -0.07 0.23 1.20 -0.75 4.56 5.16 3znbB1 TYR 40 HB2 -0.12 0.04 0.06 -0.04 3.06 3.01 3znbB1 TYR 40 HB3 -0.09 -0.05 -0.09 -0.04 2.98 2.72 3znbB1 TYR 40 HD2 -0.03 -0.02 -0.38 -0.04 7.15 6.68 3znbB1 TYR 40 HE2 0.02 0.05 -0.26 -0.04 6.85 6.62 3znbB1 VAL 41 H 0.08 0.53 0.28 -0.55 8.24 8.59 3znbB1 VAL 41 HA -0.07 0.37 0.85 -0.75 4.13 4.51 3znbB1 VAL 41 HB 0.00 -0.06 0.14 -0.04 2.12 2.15 3znbB1 VAL 41 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 3znbB1 VAL 41 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 3znbB1 SER 42 H 0.12 0.71 0.31 -0.55 8.46 9.05 3znbB1 SER 42 HA 0.06 0.31 1.04 -0.75 4.49 5.15 3znbB1 SER 42 HB2 0.06 -0.05 0.05 -0.04 3.95 3.97 3znbB1 SER 42 HB3 0.23 0.01 -0.03 -0.04 3.93 4.10 3znbB1 LEU 43 H 0.02 0.31 0.19 -0.55 8.37 8.34 3znbB1 LEU 43 HA 0.03 0.29 1.13 -0.75 4.35 5.06 3znbB1 LEU 43 HB2 0.00 -0.00 0.16 -0.04 1.64 1.75 3znbB1 LEU 43 HB3 0.00 0.01 -0.10 -0.04 1.64 1.52 3znbB1 LEU 43 HG 0.01 0.01 -0.10 -0.04 1.64 1.53 3znbB1 LEU 43 HD13 0.01 -0.02 -0.34 -0.04 0.93 0.54 3znbB1 LEU 43 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 3znbB1 ALA 44 H 0.01 0.76 0.03 -0.55 8.40 8.66 3znbB1 ALA 44 HA 0.00 0.04 0.67 -0.75 4.34 4.29 3znbB1 ALA 44 HB3 0.02 0.00 -0.09 -0.04 1.41 1.30 3znbB1 GLU 45 H -0.00 0.10 0.14 -0.55 8.60 8.29 3znbB1 GLU 45 HA -0.01 0.15 0.83 -0.75 4.29 4.51 3znbB1 GLU 45 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 3znbB1 GLU 45 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 3znbB1 GLU 45 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 3znbB1 GLU 45 HG3 -0.00 -0.04 0.00 -0.04 2.34 2.26 3znbB1 ILE 46 H -0.01 0.89 0.29 -0.55 8.25 8.87 3znbB1 ILE 46 HA -0.00 0.07 0.58 -0.75 4.18 4.08 3znbB1 ILE 46 HB -0.01 -0.04 0.07 -0.04 1.89 1.87 3znbB1 ILE 46 HG12 -0.01 0.13 -0.19 -0.04 1.49 1.38 3znbB1 ILE 46 HG13 -0.02 0.29 0.02 -0.04 1.21 1.46 3znbB1 ILE 46 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.70 3znbB1 ILE 46 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 3znbB1 GLU 47 H -0.02 0.06 0.05 -0.55 8.60 8.15 3znbB1 GLU 47 HA -0.01 0.05 0.29 -0.75 4.29 3.87 3znbB1 GLU 47 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 3znbB1 GLU 47 HB3 -0.02 0.09 0.12 -0.04 1.99 2.15 3znbB1 GLU 47 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.34 3znbB1 GLU 47 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 3znbB1 GLY 50 HA2 -0.02 -0.14 0.22 -0.51 4.01 3.56 3znbB1 GLY 50 HA3 -0.02 -0.08 -0.76 -0.51 4.01 2.63 3znbB1 MET 51 H -0.01 0.19 -0.11 -0.55 8.47 7.99 3znbB1 MET 51 HA -0.01 0.05 0.49 -0.75 4.52 4.30 3znbB1 MET 51 HB2 -0.01 0.02 -0.03 -0.04 2.15 2.08 3znbB1 MET 51 HB3 -0.01 0.00 0.10 -0.04 2.03 2.08 3znbB1 MET 51 HG2 -0.01 0.01 -0.03 -0.04 2.63 2.57 3znbB1 MET 51 HG3 -0.00 -0.00 -0.03 -0.04 2.56 2.48 3znbB1 MET 51 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 3znbB1 VAL 52 H -0.02 0.11 -0.31 -0.55 8.24 7.46 3znbB1 VAL 52 HA -0.03 0.09 0.39 -0.75 4.13 3.82 3znbB1 VAL 52 HB -0.07 -0.06 0.03 -0.04 2.12 1.98 3znbB1 VAL 52 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 3znbB1 VAL 52 HG23 -0.18 0.03 0.05 -0.04 0.95 0.81 3znbB1 PRO 53 HA 0.05 0.35 1.05 -0.51 4.44 5.38 3znbB1 PRO 53 HB2 0.06 -0.03 -0.05 -0.04 2.28 2.21 3znbB1 PRO 53 HB3 0.03 0.06 0.01 -0.04 2.02 2.07 3znbB1 PRO 53 HG2 0.03 -0.05 0.09 -0.04 2.03 2.06 3znbB1 PRO 53 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3znbB1 PRO 53 HD2 -0.02 0.04 0.29 -0.04 3.68 3.95 3znbB1 PRO 53 HD3 -0.03 0.06 0.24 -0.04 3.65 3.89 3znbB1 SER 54 H 0.09 0.71 0.43 -0.55 8.46 9.15 3znbB1 SER 54 HA 0.21 0.27 1.13 -0.75 4.49 5.34 3znbB1 SER 54 HB2 0.11 -0.11 0.14 -0.04 3.95 4.05 3znbB1 SER 54 HB3 0.08 0.15 0.18 -0.04 3.93 4.29 3znbB1 ASN 55 H -0.13 0.60 0.35 -0.55 8.53 8.81 3znbB1 ASN 55 HA -0.35 0.41 0.97 -0.75 4.76 5.03 3znbB1 ASN 55 HB2 -0.01 0.08 -0.03 -0.04 2.88 2.88 3znbB1 ASN 55 HB3 -0.17 -0.02 0.05 -0.04 2.79 2.62 3znbB1 ASN 55 HD21 0.03 0.17 -0.40 -0.04 7.03 6.79 3znbB1 ASN 55 HD22 0.04 0.20 -0.42 -0.04 7.74 7.52 3znbB1 GLY 56 H -0.85 0.45 0.39 -0.55 8.43 7.87 3znbB1 GLY 56 HA2 -0.25 0.07 0.67 -0.51 4.01 3.99 3znbB1 GLY 56 HA3 -0.33 0.09 0.29 -0.51 4.01 3.55 3znbB1 MET 57 H -0.18 0.47 0.39 -0.55 8.47 8.60 3znbB1 MET 57 HA -0.18 0.29 1.23 -0.75 4.52 5.10 3znbB1 MET 57 HB2 -0.11 -0.08 -0.03 -0.04 2.15 1.88 3znbB1 MET 57 HB3 -0.15 0.04 0.12 -0.04 2.03 2.00 3znbB1 MET 57 HG2 -1.32 -0.03 -0.03 -0.04 2.63 1.21 3znbB1 MET 57 HG3 -0.37 -0.04 -0.03 -0.04 2.56 2.08 3znbB1 MET 57 HE3 -0.16 -0.02 -0.16 -0.04 2.10 1.72 3znbB1 ILE 58 H 0.07 0.50 0.20 -0.55 8.25 8.47 3znbB1 ILE 58 HA 0.11 0.21 0.79 -0.75 4.18 4.54 3znbB1 ILE 58 HB 0.20 -0.06 0.06 -0.04 1.89 2.04 3znbB1 ILE 58 HG12 0.09 0.03 -0.10 -0.04 1.49 1.47 3znbB1 ILE 58 HG13 0.25 -0.03 -0.66 -0.04 1.21 0.73 3znbB1 ILE 58 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 3znbB1 ILE 58 HD13 0.14 -0.01 -0.20 -0.04 0.88 0.76 3znbB1 VAL 59 H 0.06 0.61 0.28 -0.55 8.24 8.64 3znbB1 VAL 59 HA 0.05 0.27 1.05 -0.75 4.13 4.75 3znbB1 VAL 59 HB 0.02 -0.08 0.14 -0.04 2.12 2.16 3znbB1 VAL 59 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3znbB1 VAL 59 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.75 3znbB1 ILE 60 H 0.06 0.72 0.34 -0.55 8.25 8.83 3znbB1 ILE 60 HA 0.02 0.38 1.13 -0.75 4.18 4.94 3znbB1 ILE 60 HB 0.05 0.02 0.04 -0.04 1.89 1.96 3znbB1 ILE 60 HG12 0.08 -0.17 -0.43 -0.04 1.49 0.92 3znbB1 ILE 60 HG13 0.12 0.06 -0.12 -0.04 1.21 1.23 3znbB1 ILE 60 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 3znbB1 ILE 60 HD13 -0.06 0.01 -0.25 -0.04 0.88 0.54 3znbB1 ASN 61 H -0.01 0.52 0.24 -0.55 8.53 8.73 3znbB1 ASN 61 HA -0.04 0.00 0.54 -0.75 4.76 4.51 3znbB1 ASN 61 HB2 -0.02 0.09 -0.11 -0.04 2.88 2.80 3znbB1 ASN 61 HB3 -0.01 0.08 -0.06 -0.04 2.79 2.75 3znbB1 ASN 61 HD21 -0.01 0.10 -0.09 -0.04 7.03 6.98 3znbB1 ASN 61 HD22 -0.01 0.21 -0.05 -0.04 7.74 7.85 3znbB1 ASN 62 H -0.07 0.16 0.15 -0.55 8.53 8.23 3znbB1 ASN 62 HA -0.00 0.03 0.35 -0.75 4.76 4.39 3znbB1 ASN 62 HB2 0.02 0.10 -0.34 -0.04 2.88 2.61 3znbB1 ASN 62 HB3 0.05 0.01 0.18 -0.04 2.79 2.99 3znbB1 ASN 62 HD21 0.00 0.00 0.05 -0.04 7.03 7.05 3znbB1 ASN 62 HD22 0.00 -0.02 0.12 -0.04 7.74 7.80 3znbB1 HIS 63 H -0.23 0.01 -0.23 -0.55 8.41 7.41 3znbB1 HIS 63 HA 0.00 0.12 0.32 -0.75 4.63 4.31 3znbB1 HIS 63 HB2 0.00 0.14 0.20 -0.04 3.26 3.56 3znbB1 HIS 63 HB3 0.00 -0.00 0.29 -0.04 3.20 3.45 3znbB1 HIS 63 HD2 -0.00 -0.04 -0.22 -0.04 6.97 6.66 3znbB1 HIS 63 HE1 0.00 -0.01 0.04 -0.04 7.75 7.74 3znbB1 GLN 64 H 0.02 0.31 -0.10 -0.55 8.47 8.15 3znbB1 GLN 64 HA 0.04 0.24 0.94 -0.75 4.36 4.83 3znbB1 GLN 64 HB2 0.02 0.22 0.03 -0.04 2.15 2.38 3znbB1 GLN 64 HB3 0.03 -0.12 -0.05 -0.04 2.02 1.85 3znbB1 GLN 64 HG2 0.04 0.04 0.04 -0.04 2.40 2.48 3znbB1 GLN 64 HG3 0.06 0.20 -0.35 -0.04 2.39 2.26 3znbB1 GLN 64 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.85 3znbB1 GLN 64 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.66 3znbB1 ALA 65 H 0.04 0.61 0.31 -0.55 8.40 8.81 3znbB1 ALA 65 HA 0.03 0.48 1.23 -0.75 4.34 5.32 3znbB1 ALA 65 HB3 0.03 -0.02 -0.34 -0.04 1.41 1.03 3znbB1 ALA 66 H 0.05 0.70 0.32 -0.55 8.40 8.93 3znbB1 ALA 66 HA 0.10 0.13 0.81 -0.75 4.34 4.62 3znbB1 ALA 66 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.36 3znbB1 LEU 67 H 0.19 0.72 0.25 -0.55 8.37 8.98 3znbB1 LEU 67 HA 0.16 0.23 0.93 -0.75 4.35 4.92 3znbB1 LEU 67 HB2 0.18 -0.03 0.08 -0.04 1.64 1.83 3znbB1 LEU 67 HB3 0.45 -0.08 0.17 -0.04 1.64 2.15 3znbB1 LEU 67 HG 0.33 0.32 -0.12 -0.04 1.64 2.13 3znbB1 LEU 67 HD13 0.05 0.04 0.06 -0.04 0.93 1.04 3znbB1 LEU 67 HD23 0.09 -0.05 -0.06 -0.04 0.89 0.83 3znbB1 LEU 68 H 0.15 0.58 0.08 -0.55 8.37 8.63 3znbB1 LEU 68 HA -0.01 0.11 0.90 -0.75 4.35 4.60 3znbB1 LEU 68 HB2 -0.01 -0.20 0.26 -0.04 1.64 1.65 3znbB1 LEU 68 HB3 0.30 0.05 0.08 -0.04 1.64 2.03 3znbB1 LEU 68 HG 0.03 0.01 -0.23 -0.04 1.64 1.42 3znbB1 LEU 68 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 3znbB1 LEU 68 HD23 0.04 0.01 -0.22 -0.04 0.89 0.68 3znbB1 ASP 69 H -0.04 0.15 -0.06 -0.55 8.40 7.91 3znbB1 ASP 69 HA 0.34 0.05 0.44 -0.75 4.63 4.71 3znbB1 ASP 69 HB2 0.36 0.18 0.35 -0.04 2.71 3.57 3znbB1 ASP 69 HB3 0.26 0.20 0.19 -0.04 2.70 3.31 3znbB1 THR 70 H 0.32 0.26 -0.07 -0.55 8.28 8.24 3znbB1 THR 70 HA 0.22 0.30 0.89 -0.75 4.39 5.05 3znbB1 THR 70 HB 0.01 0.08 -0.04 -0.04 4.32 4.33 3znbB1 THR 70 HG23 -0.22 0.00 -0.30 -0.04 1.22 0.66 3znbB1 PRO 71 HA 0.17 0.19 0.47 -0.51 4.44 4.76 3znbB1 PRO 71 HB2 -0.01 -0.14 -0.14 -0.04 2.28 1.95 3znbB1 PRO 71 HB3 0.04 0.04 -0.02 -0.04 2.02 2.04 3znbB1 PRO 71 HG2 -0.16 0.11 -0.28 -0.04 2.03 1.66 3znbB1 PRO 71 HG3 -0.06 0.13 -0.16 -0.04 2.03 1.90 3znbB1 PRO 71 HD2 -0.03 0.01 0.05 -0.04 3.68 3.66 3znbB1 PRO 71 HD3 -0.05 0.26 -0.02 -0.04 3.65 3.80 3znbB1 ILE 72 H 0.06 0.18 -0.01 -0.55 8.25 7.94 3znbB1 ILE 72 HA 0.05 0.13 0.15 -0.75 4.18 3.75 3znbB1 ILE 72 HB 0.04 0.04 0.01 -0.04 1.89 1.94 3znbB1 ILE 72 HG12 0.02 0.06 -0.05 -0.04 1.49 1.47 3znbB1 ILE 72 HG13 0.02 0.00 0.01 -0.04 1.21 1.20 3znbB1 ILE 72 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 3znbB1 ILE 72 HD13 0.03 0.02 -0.10 -0.04 0.88 0.79 3znbB1 ASN 73 H 0.00 0.04 -0.70 -0.55 8.53 7.33 3znbB1 ASN 73 HA 0.01 0.43 0.17 -0.75 4.76 4.62 3znbB1 ASN 73 HB2 -0.00 -0.05 0.19 -0.04 2.88 2.97 3znbB1 ASN 73 HB3 0.01 0.25 -0.34 -0.04 2.79 2.66 3znbB1 ASN 73 HD21 -0.03 0.07 -0.01 -0.04 7.03 7.01 3znbB1 ASN 73 HD22 -0.02 0.07 0.02 -0.04 7.74 7.77 3znbB1 ASP 74 H -0.01 0.29 0.18 -0.55 8.40 8.30 3znbB1 ASP 74 HA -0.04 0.07 0.35 -0.75 4.63 4.25 3znbB1 ASP 74 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 3znbB1 ASP 74 HB3 -0.01 0.07 0.04 -0.04 2.70 2.76 3znbB1 ALA 75 H -0.06 0.11 -0.13 -0.55 8.40 7.77 3znbB1 ALA 75 HA -0.14 0.14 0.44 -0.75 4.34 4.03 3znbB1 ALA 75 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 3znbB1 GLN 76 H -0.06 0.08 -0.22 -0.55 8.47 7.72 3znbB1 GLN 76 HA -0.08 0.06 0.29 -0.75 4.36 3.88 3znbB1 GLN 76 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.00 3znbB1 GLN 76 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.96 3znbB1 GLN 76 HG2 -0.03 -0.00 -0.01 -0.04 2.40 2.31 3znbB1 GLN 76 HG3 -0.02 -0.05 -0.05 -0.04 2.39 2.24 3znbB1 GLN 76 HE21 0.03 0.13 -0.22 -0.04 6.97 6.87 3znbB1 GLN 76 HE22 0.03 -0.25 -0.07 -0.04 7.69 7.36 3znbB1 THR 77 H -0.10 0.52 -0.22 -0.55 8.28 7.92 3znbB1 THR 77 HA -0.10 0.03 0.38 -0.75 4.39 3.95 3znbB1 THR 77 HB -0.10 0.04 0.13 -0.04 4.32 4.35 3znbB1 THR 77 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 3znbB1 GLU 78 H -0.41 0.70 -0.15 -0.55 8.60 8.19 3znbB1 GLU 78 HA -0.70 0.01 0.25 -0.75 4.29 3.10 3znbB1 GLU 78 HB2 -1.08 -0.00 0.13 -0.04 2.09 1.09 3znbB1 GLU 78 HB3 -0.35 0.09 0.21 -0.04 1.99 1.89 3znbB1 GLU 78 HG2 -0.15 -0.01 -0.22 -0.04 2.34 1.92 3znbB1 GLU 78 HG3 -0.23 -0.01 0.04 -0.04 2.34 2.09 3znbB1 THR 79 H -0.16 0.47 -0.13 -0.55 8.28 7.91 3znbB1 THR 79 HA -0.03 0.02 0.42 -0.75 4.39 4.04 3znbB1 THR 79 HB -0.08 0.09 0.15 -0.04 4.32 4.44 3znbB1 THR 79 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 3znbB1 LEU 80 H -0.10 0.62 -0.11 -0.55 8.37 8.24 3znbB1 LEU 80 HA -0.01 0.02 0.43 -0.75 4.35 4.04 3znbB1 LEU 80 HB2 -0.22 0.00 0.08 -0.04 1.64 1.45 3znbB1 LEU 80 HB3 -0.13 0.10 0.15 -0.04 1.64 1.72 3znbB1 LEU 80 HG -0.15 -0.00 -0.17 -0.04 1.64 1.28 3znbB1 LEU 80 HD13 -0.28 -0.02 -0.10 -0.04 0.93 0.49 3znbB1 LEU 80 HD23 -0.91 -0.01 -0.12 -0.04 0.89 -0.18 3znbB1 VAL 81 H 0.01 0.72 -0.03 -0.55 8.24 8.40 3znbB1 VAL 81 HA 0.07 -0.04 0.25 -0.75 4.13 3.66 3znbB1 VAL 81 HB 0.20 0.10 0.14 -0.04 2.12 2.51 3znbB1 VAL 81 HG13 0.11 -0.02 -0.00 -0.04 0.97 1.02 3znbB1 VAL 81 HG23 0.17 0.05 0.02 -0.04 0.95 1.15 3znbB1 ASN 82 H 0.05 0.51 -0.32 -0.55 8.53 8.23 3znbB1 ASN 82 HA 0.03 -0.01 0.26 -0.75 4.76 4.30 3znbB1 ASN 82 HB2 0.04 0.11 0.18 -0.04 2.88 3.17 3znbB1 ASN 82 HB3 0.03 -0.06 0.08 -0.04 2.79 2.80 3znbB1 ASN 82 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 3znbB1 ASN 82 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 3znbB1 TRP 83 H 0.21 0.46 -0.20 -0.55 7.97 7.89 3znbB1 TRP 83 HA -0.06 -0.02 0.43 -0.75 4.62 4.21 3znbB1 TRP 83 HB2 -0.07 0.06 0.15 -0.04 3.23 3.34 3znbB1 TRP 83 HB3 -0.09 0.09 0.23 -0.04 3.23 3.42 3znbB1 TRP 83 HD1 -0.05 0.03 0.06 -0.04 7.22 7.21 3znbB1 TRP 83 HE1 -0.06 0.03 -0.03 -0.04 10.20 10.11 3znbB1 TRP 83 HE3 -0.15 0.05 -0.14 -0.04 7.59 7.32 3znbB1 TRP 83 HZ2 -0.08 0.04 -0.10 -0.04 7.44 7.25 3znbB1 TRP 83 HZ3 -0.33 -0.02 -0.16 -0.04 7.13 6.59 3znbB1 TRP 83 HH2 -0.35 0.01 -0.14 -0.04 7.19 6.67 3znbB1 VAL 84 H 0.16 0.64 -0.05 -0.55 8.24 8.44 3znbB1 VAL 84 HA -0.49 -0.07 0.23 -0.75 4.13 3.04 3znbB1 VAL 84 HB -0.00 0.14 0.05 -0.04 2.12 2.27 3znbB1 VAL 84 HG13 -0.07 0.00 -0.26 -0.04 0.97 0.61 3znbB1 VAL 84 HG23 0.16 0.03 -0.11 -0.04 0.95 1.00 3znbB1 ALA 85 H -0.08 0.47 -0.27 -0.55 8.40 7.96 3znbB1 ALA 85 HA -0.08 0.11 0.47 -0.75 4.34 4.09 3znbB1 ALA 85 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.45 3znbB1 ASP 86 H -0.12 0.56 0.14 -0.55 8.40 8.44 3znbB1 ASP 86 HA -0.05 -0.03 0.33 -0.75 4.63 4.12 3znbB1 ASP 86 HB2 -0.13 0.08 0.21 -0.04 2.71 2.82 3znbB1 ASP 86 HB3 -0.08 -0.06 0.04 -0.04 2.70 2.56 3znbB1 SER 87 H -0.68 0.70 0.01 -0.55 8.46 7.94 3znbB1 SER 87 HA -0.53 0.10 0.74 -0.75 4.49 4.05 3znbB1 SER 87 HB2 -2.04 0.05 0.07 -0.04 3.95 1.99 3znbB1 SER 87 HB3 -0.79 -0.04 -0.11 -0.04 3.93 2.95 3znbB1 LEU 88 H -1.00 0.21 0.03 -0.55 8.37 7.06 3znbB1 LEU 88 HA -0.48 0.04 0.56 -0.75 4.35 3.72 3znbB1 LEU 88 HB2 -0.48 0.18 0.18 -0.04 1.64 1.47 3znbB1 LEU 88 HB3 -0.31 -0.08 0.02 -0.04 1.64 1.23 3znbB1 LEU 88 HG -1.50 -0.04 -0.08 -0.04 1.64 -0.03 3znbB1 LEU 88 HD13 -0.43 -0.03 -0.11 -0.04 0.93 0.31 3znbB1 LEU 88 HD23 -0.43 0.01 -0.10 -0.04 0.89 0.34 3znbB1 HIS 89 H -0.59 0.33 -0.57 -0.55 8.41 7.04 3znbB1 HIS 89 HA -0.06 0.15 0.29 -0.75 4.63 4.26 3znbB1 HIS 89 HB2 0.01 0.05 0.02 -0.04 3.26 3.30 3znbB1 HIS 89 HB3 0.05 -0.13 0.15 -0.04 3.20 3.23 3znbB1 HIS 89 HD2 -0.08 -0.03 0.03 -0.04 6.97 6.85 3znbB1 HIS 89 HE1 -0.06 -0.13 0.05 -0.04 7.75 7.56 3znbB1 ALA 90 H -0.07 0.42 -0.08 -0.55 8.40 8.12 3znbB1 ALA 90 HA 0.09 0.15 0.49 -0.75 4.34 4.32 3znbB1 ALA 90 HB3 -0.03 -0.01 -0.47 -0.04 1.41 0.86 3znbB1 LYS 91 H 0.04 0.52 0.04 -0.55 8.42 8.47 3znbB1 LYS 91 HA 0.01 0.12 0.84 -0.75 4.32 4.54 3znbB1 LYS 91 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 3znbB1 LYS 91 HB3 0.02 0.06 0.09 -0.04 1.79 1.92 3znbB1 LYS 91 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.36 3znbB1 LYS 91 HG3 0.02 0.12 -0.33 -0.04 1.46 1.23 3znbB1 LYS 91 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3znbB1 LYS 91 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3znbB1 LYS 91 HE2 0.00 -0.04 0.00 -0.04 2.99 2.92 3znbB1 LYS 91 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 3znbB1 VAL 92 H 0.03 0.17 0.05 -0.55 8.24 7.94 3znbB1 VAL 92 HA 0.06 0.17 0.72 -0.75 4.13 4.33 3znbB1 VAL 92 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 3znbB1 VAL 92 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 3znbB1 VAL 92 HG23 0.06 -0.00 -0.11 -0.04 0.95 0.86 3znbB1 THR 93 H 0.07 0.44 0.42 -0.55 8.28 8.65 3znbB1 THR 93 HA 0.05 0.23 0.85 -0.75 4.39 4.77 3znbB1 THR 93 HB 0.06 -0.03 0.17 -0.04 4.32 4.48 3znbB1 THR 93 HG23 0.04 0.06 -0.03 -0.04 1.22 1.25 3znbB1 THR 94 H 0.11 0.29 0.30 -0.55 8.28 8.43 3znbB1 THR 94 HA 0.21 0.43 0.96 -0.75 4.39 5.23 3znbB1 THR 94 HB 0.09 -0.08 0.06 -0.04 4.32 4.35 3znbB1 THR 94 HG23 0.14 0.00 -0.06 -0.04 1.22 1.27 3znbB1 PHE 95 H 0.29 0.49 0.29 -0.55 8.34 8.86 3znbB1 PHE 95 HA 0.12 0.42 0.75 -0.75 4.62 5.16 3znbB1 PHE 95 HB2 0.08 0.04 -0.17 -0.04 3.15 3.07 3znbB1 PHE 95 HB3 0.09 -0.02 -0.11 -0.04 3.06 2.98 3znbB1 PHE 95 HD2 0.09 0.02 -0.16 -0.04 7.28 7.20 3znbB1 PHE 95 HE2 0.10 -0.03 -0.38 -0.04 7.38 7.04 3znbB1 PHE 95 HZ 0.09 0.27 0.02 -0.04 7.32 7.65 3znbB1 ILE 96 H -0.52 0.43 0.26 -0.55 8.25 7.86 3znbB1 ILE 96 HA -0.16 0.41 1.02 -0.75 4.18 4.70 3znbB1 ILE 96 HB -0.06 -0.06 0.10 -0.04 1.89 1.82 3znbB1 ILE 96 HG12 0.12 0.06 -0.06 -0.04 1.49 1.58 3znbB1 ILE 96 HG13 0.03 -0.10 -0.43 -0.04 1.21 0.66 3znbB1 ILE 96 HG23 0.07 0.03 -0.20 -0.04 0.93 0.79 3znbB1 ILE 96 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 3znbB1 PRO 97 HA -0.10 0.08 0.72 -0.51 4.44 4.63 3znbB1 PRO 97 HB2 0.13 0.04 -0.15 -0.04 2.28 2.26 3znbB1 PRO 97 HB3 0.40 0.06 -0.07 -0.04 2.02 2.37 3znbB1 PRO 97 HG2 0.08 -0.08 -0.02 -0.04 2.03 1.96 3znbB1 PRO 97 HG3 0.20 0.05 -0.09 -0.04 2.03 2.14 3znbB1 PRO 97 HD2 0.01 0.44 0.37 -0.04 3.68 4.46 3znbB1 PRO 97 HD3 -0.11 0.10 0.01 -0.04 3.65 3.61 3znbB1 ASN 98 H -0.01 0.16 0.20 -0.55 8.53 8.33 3znbB1 ASN 98 HA 0.00 0.14 0.35 -0.75 4.76 4.50 3znbB1 ASN 98 HB2 -0.14 0.09 0.11 -0.04 2.88 2.90 3znbB1 ASN 98 HB3 -0.08 -0.04 0.09 -0.04 2.79 2.72 3znbB1 ASN 98 HD21 0.04 0.03 -0.00 -0.04 7.03 7.06 3znbB1 ASN 98 HD22 0.88 -0.03 -0.18 -0.04 7.74 8.37 3znbB1 HIS 99 H -0.13 0.35 0.02 -0.55 8.41 8.10 3znbB1 HIS 99 HA 0.03 0.10 0.05 -0.75 4.63 4.06 3znbB1 HIS 99 HB2 -0.14 -0.14 0.06 -0.04 3.26 3.01 3znbB1 HIS 99 HB3 -0.07 0.30 0.15 -0.04 3.20 3.55 3znbB1 HIS 99 HD2 -1.30 -0.02 -0.09 -0.04 6.97 5.50 3znbB1 HIS 99 HE1 -0.07 0.04 -0.07 -0.04 7.75 7.61 3znbB1 TRP 100 H 0.30 0.12 0.03 -0.55 7.97 7.87 3znbB1 TRP 100 HA 0.01 0.17 0.41 -0.75 4.62 4.46 3znbB1 TRP 100 HB2 0.02 0.11 0.04 -0.04 3.23 3.36 3znbB1 TRP 100 HB3 -0.00 0.04 0.08 -0.04 3.23 3.30 3znbB1 TRP 100 HD1 -0.05 -0.07 0.02 -0.04 7.22 7.07 3znbB1 TRP 100 HE1 -0.13 -0.04 0.01 -0.04 10.20 10.01 3znbB1 TRP 100 HE3 0.10 0.03 -0.17 -0.04 7.59 7.50 3znbB1 TRP 100 HZ2 0.07 0.02 -0.02 -0.04 7.44 7.46 3znbB1 TRP 100 HZ3 0.15 0.03 -0.05 -0.04 7.13 7.22 3znbB1 TRP 100 HH2 0.17 0.03 -0.04 -0.04 7.19 7.30 3znbB1 HIS 101 H -0.74 0.01 -0.43 -0.55 8.41 6.70 3znbB1 HIS 101 HA -0.44 0.17 0.51 -0.75 4.63 4.11 3znbB1 HIS 101 HB2 -0.43 0.00 -0.02 -0.04 3.26 2.78 3znbB1 HIS 101 HB3 -0.20 -0.04 -0.04 -0.04 3.20 2.88 3znbB1 HIS 101 HD2 -1.82 0.08 -0.09 -0.04 6.97 5.10 3znbB1 HIS 101 HE1 -0.34 0.05 -0.00 -0.04 7.75 7.41 3znbB1 GLY 102 H 0.03 0.23 0.17 -0.55 8.43 8.31 3znbB1 GLY 102 HA2 0.07 0.08 0.32 -0.51 4.01 3.97 3znbB1 GLY 102 HA3 0.04 0.14 0.37 -0.51 4.01 4.05 3znbB1 ASP 103 H 0.02 0.08 -0.33 -0.55 8.40 7.62 3znbB1 ASP 103 HA 0.07 0.12 0.51 -0.75 4.63 4.58 3znbB1 ASP 103 HB2 0.11 0.10 0.16 -0.04 2.71 3.04 3znbB1 ASP 103 HB3 0.09 -0.02 0.03 -0.04 2.70 2.76 3znbB1 CYS 104 H 0.01 0.35 -0.42 -0.55 8.50 7.89 3znbB1 CYS 104 HA 0.08 0.21 1.03 -0.75 4.58 5.14 3znbB1 CYS 104 HB2 -0.10 0.21 0.05 -0.04 2.97 3.09 3znbB1 CYS 104 HB3 -0.04 -0.26 0.10 -0.04 2.97 2.73 3znbB1 ILE 105 H 0.07 0.23 -0.04 -0.55 8.25 7.96 3znbB1 ILE 105 HA 0.15 0.17 0.83 -0.75 4.18 4.59 3znbB1 ILE 105 HB 0.10 -0.06 0.10 -0.04 1.89 1.98 3znbB1 ILE 105 HG12 0.12 -0.00 -0.31 -0.04 1.49 1.25 3znbB1 ILE 105 HG13 0.12 -0.02 -0.28 -0.04 1.21 0.99 3znbB1 ILE 105 HG23 0.28 0.02 -0.19 -0.04 0.93 1.00 3znbB1 ILE 105 HD13 0.20 0.05 -0.04 -0.04 0.88 1.05 3znbB1 GLY 106 H 0.06 0.53 -0.01 -0.55 8.43 8.47 3znbB1 GLY 106 HA2 0.04 0.00 0.30 -0.51 4.01 3.85 3znbB1 GLY 106 HA3 0.04 0.25 0.13 -0.51 4.01 3.92 3znbB1 GLY 107 H -0.02 0.09 -0.69 -0.55 8.43 7.27 3znbB1 GLY 107 HA2 0.00 0.06 0.65 -0.51 4.01 4.20 3znbB1 GLY 107 HA3 -0.02 0.06 0.01 -0.51 4.01 3.56 3znbB1 LEU 108 H -0.07 0.79 -0.16 -0.55 8.37 8.38 3znbB1 LEU 108 HA -0.34 0.06 0.27 -0.75 4.35 3.59 3znbB1 LEU 108 HB2 -0.15 -0.00 0.03 -0.04 1.64 1.48 3znbB1 LEU 108 HB3 -0.04 0.06 0.03 -0.04 1.64 1.65 3znbB1 LEU 108 HG -0.04 -0.00 -0.33 -0.04 1.64 1.23 3znbB1 LEU 108 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.59 3znbB1 LEU 108 HD23 0.09 0.02 -0.45 -0.04 0.89 0.51 3znbB1 GLY 109 H -0.01 0.18 -0.21 -0.55 8.43 7.85 3znbB1 GLY 109 HA2 -0.02 0.08 0.27 -0.51 4.01 3.83 3znbB1 GLY 109 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 3znbB1 TYR 110 H 0.11 0.09 -0.29 -0.55 8.29 7.66 3znbB1 TYR 110 HA -0.03 0.05 0.30 -0.75 4.56 4.13 3znbB1 TYR 110 HB2 -0.03 -0.08 0.09 -0.04 3.06 3.00 3znbB1 TYR 110 HB3 -0.06 0.09 0.11 -0.04 2.98 3.08 3znbB1 TYR 110 HD2 -0.04 -0.01 -0.10 -0.04 7.15 6.96 3znbB1 TYR 110 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 3znbB1 LEU 111 H -0.04 0.35 -0.20 -0.55 8.37 7.93 3znbB1 LEU 111 HA -0.38 0.06 0.41 -0.75 4.35 3.68 3znbB1 LEU 111 HB2 -0.19 0.14 0.09 -0.04 1.64 1.65 3znbB1 LEU 111 HB3 -0.11 -0.01 -0.16 -0.04 1.64 1.31 3znbB1 LEU 111 HG -0.08 0.06 -0.08 -0.04 1.64 1.50 3znbB1 LEU 111 HD13 -0.40 -0.01 -0.17 -0.04 0.93 0.31 3znbB1 LEU 111 HD23 0.01 0.00 -0.08 -0.04 0.89 0.77 3znbB1 GLN 112 H -0.11 0.57 -0.14 -0.55 8.47 8.25 3znbB1 GLN 112 HA -0.07 0.09 0.47 -0.75 4.36 4.09 3znbB1 GLN 112 HB2 -0.05 0.07 0.12 -0.04 2.15 2.25 3znbB1 GLN 112 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.96 3znbB1 GLN 112 HG2 -0.04 0.04 -0.02 -0.04 2.40 2.33 3znbB1 GLN 112 HG3 -0.06 0.09 -0.09 -0.04 2.39 2.29 3znbB1 GLN 112 HE21 -0.02 0.35 -0.02 -0.04 6.97 7.24 3znbB1 GLN 112 HE22 -0.02 -0.11 -0.07 -0.04 7.69 7.45 3znbB1 LYS 113 H -0.12 0.52 -0.13 -0.55 8.42 8.14 3znbB1 LYS 113 HA -0.06 -0.01 0.30 -0.75 4.32 3.79 3znbB1 LYS 114 H -0.30 0.27 -0.50 -0.55 8.42 7.33 3znbB1 LYS 114 HA -0.16 0.05 0.62 -0.75 4.32 4.08 3znbB1 LYS 114 HB2 -0.56 0.02 0.22 -0.04 1.87 1.51 3znbB1 LYS 114 HB3 -0.23 -0.02 0.08 -0.04 1.79 1.58 3znbB1 LYS 114 HG2 -0.44 -0.03 -0.05 -0.04 1.46 0.90 3znbB1 LYS 114 HG3 -0.80 -0.10 -0.03 -0.04 1.46 0.49 3znbB1 LYS 114 HD2 -0.06 -0.04 0.03 -0.04 1.69 1.58 3znbB1 LYS 114 HD3 -0.10 0.07 0.13 -0.04 1.68 1.74 3znbB1 LYS 114 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.93 3znbB1 LYS 114 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3znbB1 GLY 115 H -0.10 0.47 -0.40 -0.55 8.43 7.85 3znbB1 GLY 115 HA2 -0.04 0.01 0.27 -0.51 4.01 3.75 3znbB1 GLY 115 HA3 -0.03 0.05 0.63 -0.51 4.01 4.15 3znbB1 VAL 116 H -0.06 0.44 -0.02 -0.55 8.24 8.05 3znbB1 VAL 116 HA 0.04 0.14 0.43 -0.75 4.13 3.98 3znbB1 VAL 116 HB -0.02 -0.10 -0.22 -0.04 2.12 1.75 3znbB1 VAL 116 HG13 0.14 -0.04 -0.64 -0.04 0.97 0.39 3znbB1 VAL 116 HG23 -0.02 0.05 -0.19 -0.04 0.95 0.75 3znbB1 GLN 117 H 0.11 0.51 0.20 -0.55 8.47 8.74 3znbB1 GLN 117 HA 0.04 0.08 0.77 -0.75 4.36 4.49 3znbB1 GLN 117 HB2 0.21 0.07 0.24 -0.04 2.15 2.63 3znbB1 GLN 117 HB3 0.14 -0.05 0.03 -0.04 2.02 2.09 3znbB1 GLN 117 HG2 0.08 0.01 -0.02 -0.04 2.40 2.43 3znbB1 GLN 117 HG3 0.09 0.11 0.09 -0.04 2.39 2.64 3znbB1 GLN 117 HE21 0.08 -0.05 0.03 -0.04 6.97 6.99 3znbB1 GLN 117 HE22 0.08 0.07 0.06 -0.04 7.69 7.86 3znbB1 SER 118 H -0.08 0.15 0.25 -0.55 8.46 8.24 3znbB1 SER 118 HA 0.25 0.36 1.15 -0.75 4.49 5.50 3znbB1 SER 118 HB2 0.22 0.02 0.03 -0.04 3.95 4.17 3znbB1 SER 118 HB3 0.34 0.05 -0.06 -0.04 3.93 4.22 3znbB1 TYR 119 H 0.30 0.61 0.43 -0.55 8.29 9.07 3znbB1 TYR 119 HA 0.21 0.31 0.86 -0.75 4.56 5.19 3znbB1 TYR 119 HB2 0.11 -0.01 0.01 -0.04 3.06 3.12 3znbB1 TYR 119 HB3 0.20 -0.03 -0.07 -0.04 2.98 3.04 3znbB1 TYR 119 HD2 0.11 0.01 -0.15 -0.04 7.15 7.09 3znbB1 TYR 119 HE2 -0.07 0.04 -0.11 -0.04 6.85 6.67 3znbB1 ALA 120 H 0.27 0.52 0.29 -0.55 8.40 8.94 3znbB1 ALA 120 HA 0.19 0.11 0.62 -0.75 4.34 4.51 3znbB1 ALA 120 HB3 0.07 0.02 -0.18 -0.04 1.41 1.27 3znbB1 ASN 121 H -0.15 0.20 0.09 -0.55 8.53 8.12 3znbB1 ASN 121 HA -1.18 0.20 0.46 -0.75 4.76 3.49 3znbB1 ASN 121 HB2 -0.27 0.15 0.09 -0.04 2.88 2.80 3znbB1 ASN 121 HB3 -0.17 -0.15 0.12 -0.04 2.79 2.55 3znbB1 ASN 121 HD21 -0.69 0.03 0.07 -0.04 7.03 6.40 3znbB1 ASN 121 HD22 -0.16 0.48 0.13 -0.04 7.74 8.14 3znbB1 GLN 122 H -0.35 0.66 0.34 -0.55 8.47 8.57 3znbB1 GLN 122 HA -0.11 0.10 0.45 -0.75 4.36 4.05 3znbB1 GLN 122 HB2 -0.11 0.08 -0.02 -0.04 2.15 2.06 3znbB1 GLN 122 HB3 -0.13 -0.03 0.03 -0.04 2.02 1.84 3znbB1 GLN 122 HG2 -0.05 0.04 -0.07 -0.04 2.40 2.27 3znbB1 GLN 122 HG3 -0.07 -0.04 -0.16 -0.04 2.39 2.07 3znbB1 GLN 122 HE21 -0.03 0.08 -0.06 -0.04 6.97 6.92 3znbB1 GLN 122 HE22 -0.05 -0.07 -0.04 -0.04 7.69 7.49 3znbB1 MET 123 H -0.22 0.17 -0.11 -0.55 8.47 7.76 3znbB1 MET 123 HA -0.12 0.09 0.34 -0.75 4.52 4.08 3znbB1 MET 123 HB2 -0.22 -0.00 0.04 -0.04 2.15 1.92 3znbB1 MET 123 HB3 -0.12 -0.03 -0.12 -0.04 2.03 1.71 3znbB1 MET 123 HG2 -0.17 0.02 0.00 -0.04 2.63 2.44 3znbB1 MET 123 HG3 -0.25 -0.03 0.06 -0.04 2.56 2.30 3znbB1 MET 123 HE3 -0.62 0.01 0.05 -0.04 2.10 1.50 3znbB1 THR 124 H -0.09 0.16 -0.42 -0.55 8.28 7.38 3znbB1 THR 124 HA 0.13 -0.06 0.43 -0.75 4.39 4.13 3znbB1 THR 124 HB 0.01 0.19 -0.01 -0.04 4.32 4.47 3znbB1 THR 124 HG23 0.17 -0.00 -0.31 -0.04 1.22 1.03 3znbB1 ILE 125 H -0.04 0.50 -0.17 -0.55 8.25 7.99 3znbB1 ILE 125 HA 0.00 0.04 0.31 -0.75 4.18 3.78 3znbB1 ILE 125 HB -0.05 0.12 0.13 -0.04 1.89 2.04 3znbB1 ILE 125 HG12 0.00 -0.10 -0.13 -0.04 1.49 1.22 3znbB1 ILE 125 HG13 -0.05 0.26 -0.12 -0.04 1.21 1.26 3znbB1 ILE 125 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 3znbB1 ILE 125 HD13 -0.01 0.08 -0.45 -0.04 0.88 0.46 3znbB1 ASP 126 H -0.07 0.64 -0.20 -0.55 8.40 8.22 3znbB1 ASP 126 HA -0.07 0.06 0.38 -0.75 4.63 4.24 3znbB1 ASP 126 HB2 -0.10 0.04 0.07 -0.04 2.71 2.68 3znbB1 ASP 126 HB3 -0.09 -0.03 -0.04 -0.04 2.70 2.50 3znbB1 LEU 127 H -0.15 0.45 -0.14 -0.55 8.37 7.98 3znbB1 LEU 127 HA -0.33 0.02 0.44 -0.75 4.35 3.72 3znbB1 LEU 127 HB2 -0.34 0.05 0.17 -0.04 1.64 1.48 3znbB1 LEU 127 HB3 -1.23 -0.06 -0.04 -0.04 1.64 0.28 3znbB1 LEU 127 HG -0.22 0.13 0.09 -0.04 1.64 1.60 3znbB1 LEU 127 HD13 -0.12 -0.05 -0.05 -0.04 0.93 0.67 3znbB1 LEU 127 HD23 -0.46 -0.01 0.01 -0.04 0.89 0.39 3znbB1 ALA 128 H -0.07 0.74 -0.07 -0.55 8.40 8.45 3znbB1 ALA 128 HA 0.01 -0.04 0.34 -0.75 4.34 3.89 3znbB1 ALA 128 HB3 0.06 0.04 -0.00 -0.04 1.41 1.47 3znbB1 LYS 129 H -0.07 0.43 -0.38 -0.55 8.42 7.86 3znbB1 LYS 129 HA -0.04 0.06 0.15 -0.75 4.32 3.73 3znbB1 LYS 129 HB2 -0.06 0.29 0.18 -0.04 1.87 2.25 3znbB1 LYS 129 HB3 -0.07 0.00 0.11 -0.04 1.79 1.79 3znbB1 LYS 129 HG2 -0.04 -0.04 -0.09 -0.04 1.46 1.25 3znbB1 LYS 129 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.35 3znbB1 LYS 129 HD2 -0.04 0.03 -0.10 -0.04 1.69 1.54 3znbB1 LYS 129 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 3znbB1 LYS 129 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 3znbB1 LYS 129 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 3znbB1 GLU 130 H -0.11 0.65 0.14 -0.55 8.60 8.73 3znbB1 GLU 130 HA -0.07 0.02 0.54 -0.75 4.29 4.03 3znbB1 GLU 130 HB2 -0.10 -0.04 0.11 -0.04 2.09 2.01 3znbB1 GLU 130 HB3 -0.09 -0.03 0.14 -0.04 1.99 1.96 3znbB1 GLU 130 HG2 -0.19 0.15 0.21 -0.04 2.34 2.47 3znbB1 GLU 130 HG3 -0.21 0.03 -0.03 -0.04 2.34 2.08 3znbB1 LYS 131 H -0.14 0.44 -0.64 -0.55 8.42 7.52 3znbB1 LYS 131 HA -0.09 0.07 0.58 -0.75 4.32 4.13 3znbB1 LYS 131 HB2 -0.14 0.16 0.16 -0.04 1.87 2.01 3znbB1 LYS 131 HB3 -0.05 -0.12 0.19 -0.04 1.79 1.77 3znbB1 LYS 131 HG2 -0.21 -0.06 -0.00 -0.04 1.46 1.15 3znbB1 LYS 131 HG3 -0.34 -0.01 -0.04 -0.04 1.46 1.03 3znbB1 LYS 131 HD2 -1.12 -0.00 -0.11 -0.04 1.69 0.41 3znbB1 LYS 131 HD3 -0.42 -0.06 -0.02 -0.04 1.68 1.13 3znbB1 LYS 131 HE2 -1.96 -0.11 -0.04 -0.04 2.99 0.84 3znbB1 LYS 131 HE3 -0.33 0.00 -0.02 -0.04 2.99 2.60 3znbB1 GLY 132 H -0.04 0.53 -0.37 -0.55 8.43 8.00 3znbB1 GLY 132 HA2 -0.02 0.01 0.28 -0.51 4.01 3.78 3znbB1 GLY 132 HA3 -0.01 -0.06 0.32 -0.51 4.01 3.75 3znbB1 LEU 133 H -0.00 0.40 -0.55 -0.55 8.37 7.66 3znbB1 LEU 133 HA 0.05 0.02 0.41 -0.75 4.35 4.07 3znbB1 LEU 133 HB2 0.06 -0.02 0.09 -0.04 1.64 1.73 3znbB1 LEU 133 HB3 0.11 -0.04 0.09 -0.04 1.64 1.76 3znbB1 LEU 133 HG 0.06 0.14 -0.02 -0.04 1.64 1.78 3znbB1 LEU 133 HD13 0.34 -0.04 0.01 -0.04 0.93 1.20 3znbB1 LEU 133 HD23 0.12 -0.03 0.00 -0.04 0.89 0.95 3znbB1 PRO 134 HA 0.01 0.06 0.39 -0.51 4.44 4.39 3znbB1 PRO 134 HB2 0.04 -0.02 -0.09 -0.04 2.28 2.17 3znbB1 PRO 134 HB3 0.00 -0.02 -0.08 -0.04 2.02 1.89 3znbB1 PRO 134 HG2 0.03 -0.05 0.05 -0.04 2.03 2.01 3znbB1 PRO 134 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 3znbB1 PRO 134 HD2 0.07 0.06 0.16 -0.04 3.68 3.93 3znbB1 PRO 134 HD3 0.04 0.18 0.18 -0.04 3.65 4.01 3znbB1 VAL 135 H 0.00 0.14 0.03 -0.55 8.24 7.86 3znbB1 VAL 135 HA 0.03 0.24 1.01 -0.75 4.13 4.66 3znbB1 VAL 135 HB -0.02 -0.05 0.03 -0.04 2.12 2.04 3znbB1 VAL 135 HG13 -0.02 0.09 -0.09 -0.04 0.97 0.90 3znbB1 VAL 135 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.67 3znbB1 PRO 136 HA 0.07 0.01 0.35 -0.51 4.44 4.36 3znbB1 PRO 136 HB2 0.05 0.03 -0.27 -0.04 2.28 2.05 3znbB1 PRO 136 HB3 0.14 0.03 -0.21 -0.04 2.02 1.93 3znbB1 PRO 136 HG2 0.11 -0.05 -0.15 -0.04 2.03 1.89 3znbB1 PRO 136 HG3 0.20 0.02 -0.11 -0.04 2.03 2.09 3znbB1 PRO 136 HD2 0.04 0.05 0.06 -0.04 3.68 3.79 3znbB1 PRO 136 HD3 0.09 0.27 0.06 -0.04 3.65 4.03 3znbB1 GLU 137 H -0.12 0.03 0.13 -0.55 8.60 8.10 3znbB1 GLU 137 HA -0.14 0.29 0.88 -0.75 4.29 4.56 3znbB1 GLU 137 HB2 -0.29 -0.01 0.11 -0.04 2.09 1.85 3znbB1 GLU 137 HB3 -0.18 0.03 0.08 -0.04 1.99 1.88 3znbB1 GLU 137 HG2 -0.58 0.18 0.23 -0.04 2.34 2.12 3znbB1 GLU 137 HG3 -1.09 -0.01 -0.09 -0.04 2.34 1.10 3znbB1 HIS 138 H -0.22 0.46 0.14 -0.55 8.41 8.24 3znbB1 HIS 138 HA -0.05 0.16 0.95 -0.75 4.63 4.94 3znbB1 HIS 138 HB2 -0.42 -0.05 0.18 -0.04 3.26 2.93 3znbB1 HIS 138 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 3znbB1 HIS 138 HD2 -1.23 0.03 -0.09 -0.04 6.97 5.63 3znbB1 HIS 138 HE1 -0.05 0.00 -0.02 -0.04 7.75 7.64 3znbB1 GLY 139 H 0.11 0.21 0.13 -0.55 8.43 8.33 3znbB1 GLY 139 HA2 0.07 0.39 0.95 -0.51 4.01 4.91 3znbB1 GLY 139 HA3 0.02 -0.01 0.19 -0.51 4.01 3.69 3znbB1 PHE 140 H -0.17 0.44 0.22 -0.55 8.34 8.27 3znbB1 PHE 140 HA 0.05 0.23 0.92 -0.75 4.62 5.06 3znbB1 PHE 140 HB2 0.04 0.04 0.01 -0.04 3.15 3.19 3znbB1 PHE 140 HB3 0.08 0.04 -0.17 -0.04 3.06 2.96 3znbB1 PHE 140 HD2 0.08 -0.06 -0.47 -0.04 7.28 6.78 3znbB1 PHE 140 HE2 0.08 0.07 -0.43 -0.04 7.38 7.06 3znbB1 PHE 140 HZ 0.07 0.04 -0.27 -0.04 7.32 7.11 3znbB1 THR 141 H 0.27 0.11 0.18 -0.55 8.28 8.29 3znbB1 THR 141 HA -0.10 0.21 1.45 -0.75 4.39 5.20 3znbB1 THR 141 HB 0.02 0.05 0.04 -0.04 4.32 4.39 3znbB1 THR 141 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 3znbB1 ASP 142 H 0.29 0.00 0.18 -0.55 8.40 8.32 3znbB1 ASP 142 HA 0.25 0.32 1.10 -0.75 4.63 5.54 3znbB1 ASP 142 HB2 0.13 -0.00 0.02 -0.04 2.71 2.81 3znbB1 ASP 142 HB3 0.13 -0.06 0.23 -0.04 2.70 2.96 3znbB1 SER 143 H 0.13 0.21 0.29 -0.55 8.46 8.55 3znbB1 SER 143 HA -0.17 0.16 0.53 -0.75 4.49 4.26 3znbB1 SER 143 HB2 -0.48 0.19 0.20 -0.04 3.95 3.82 3znbB1 SER 143 HB3 0.13 0.05 -0.06 -0.04 3.93 4.00 3znbB1 LEU 144 H -0.64 0.69 0.25 -0.55 8.37 8.12 3znbB1 LEU 144 HA -0.25 0.07 0.47 -0.75 4.35 3.88 3znbB1 LEU 144 HB2 -0.43 0.06 -0.08 -0.04 1.64 1.16 3znbB1 LEU 144 HB3 -1.17 -0.06 -0.16 -0.04 1.64 0.21 3znbB1 LEU 144 HG -0.27 0.06 -0.34 -0.04 1.64 1.04 3znbB1 LEU 144 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3znbB1 LEU 144 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.68 3znbB1 THR 145 H -0.19 0.24 0.13 -0.55 8.28 7.92 3znbB1 THR 145 HA -0.19 0.29 0.90 -0.75 4.39 4.63 3znbB1 THR 145 HB -0.09 -0.01 0.07 -0.04 4.32 4.25 3znbB1 THR 145 HG23 -0.06 0.00 -0.24 -0.04 1.22 0.88 3znbB1 VAL 146 H -0.19 0.63 0.23 -0.55 8.24 8.36 3znbB1 VAL 146 HA -0.28 0.14 0.79 -0.75 4.13 4.03 3znbB1 VAL 146 HB -0.25 -0.01 0.10 -0.04 2.12 1.92 3znbB1 VAL 146 HG13 -0.43 0.02 -0.17 -0.04 0.97 0.35 3znbB1 VAL 146 HG23 -0.61 0.01 -0.16 -0.04 0.95 0.16 3znbB1 SER 147 H -0.12 0.20 0.00 -0.55 8.46 8.00 3znbB1 SER 147 HA -0.06 0.28 0.57 -0.75 4.49 4.52 3znbB1 SER 147 HB2 -0.05 0.06 -0.10 -0.04 3.95 3.82 3znbB1 SER 147 HB3 -0.05 0.02 0.10 -0.04 3.93 3.96 3znbB1 LEU 148 H -0.05 1.07 0.13 -0.55 8.37 8.98 3znbB1 LEU 148 HA -0.01 0.09 0.56 -0.75 4.35 4.23 3znbB1 LEU 148 HB2 -0.03 -0.02 -0.04 -0.04 1.64 1.51 3znbB1 LEU 148 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 3znbB1 LEU 148 HG 0.00 0.04 -0.20 -0.04 1.64 1.45 3znbB1 LEU 148 HD13 0.02 -0.02 -0.30 -0.04 0.93 0.59 3znbB1 LEU 148 HD23 0.00 0.04 -0.20 -0.04 0.89 0.69 3znbB1 ASP 149 H -0.01 0.40 -0.16 -0.55 8.40 8.09 3znbB1 ASP 149 HA -0.00 0.04 0.20 -0.75 4.63 4.11 3znbB1 ASP 149 HB2 0.01 0.03 -0.07 -0.04 2.71 2.64 3znbB1 ASP 149 HB3 0.01 0.09 -0.06 -0.04 2.70 2.69 3znbB1 GLY 150 H -0.02 0.02 -0.58 -0.55 8.43 7.31 3znbB1 GLY 150 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.71 3znbB1 GLY 150 HA3 -0.01 0.27 0.85 -0.51 4.01 4.60 3znbB1 MET 151 H -0.02 0.63 -0.47 -0.55 8.47 8.06 3znbB1 MET 151 HA -0.04 0.17 0.63 -0.75 4.52 4.53 3znbB1 MET 151 HB2 -0.03 0.09 0.03 -0.04 2.15 2.20 3znbB1 MET 151 HB3 -0.04 -0.07 -0.01 -0.04 2.03 1.87 3znbB1 MET 151 HG2 -0.06 0.02 -0.00 -0.04 2.63 2.54 3znbB1 MET 151 HG3 -0.05 -0.01 0.00 -0.04 2.56 2.46 3znbB1 MET 151 HE3 -0.09 -0.01 -0.07 -0.04 2.10 1.89 3znbB1 PRO 152 HA -0.06 0.16 0.72 -0.51 4.44 4.75 3znbB1 PRO 152 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.20 3znbB1 PRO 152 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 3znbB1 PRO 152 HG2 -0.06 -0.12 0.22 -0.04 2.03 2.03 3znbB1 PRO 152 HG3 -0.02 0.06 0.11 -0.04 2.03 2.13 3znbB1 PRO 152 HD2 -0.04 0.05 0.31 -0.04 3.68 3.96 3znbB1 PRO 152 HD3 -0.03 0.37 0.20 -0.04 3.65 4.15 3znbB1 LEU 153 H -0.09 0.73 0.29 -0.55 8.37 8.76 3znbB1 LEU 153 HA -0.05 0.17 0.83 -0.75 4.35 4.55 3znbB1 LEU 153 HB2 -0.10 -0.10 0.23 -0.04 1.64 1.62 3znbB1 LEU 153 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.54 3znbB1 LEU 153 HG -0.06 0.14 -0.08 -0.04 1.64 1.59 3znbB1 LEU 153 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.73 3znbB1 LEU 153 HD23 -0.04 0.02 -0.28 -0.04 0.89 0.55 3znbB1 GLN 154 H 0.04 0.65 0.22 -0.55 8.47 8.84 3znbB1 GLN 154 HA -0.17 0.20 1.30 -0.75 4.36 4.93 3znbB1 GLN 154 HB2 0.39 -0.08 0.17 -0.04 2.15 2.59 3znbB1 GLN 154 HB3 -0.12 0.03 -0.00 -0.04 2.02 1.88 3znbB1 GLN 154 HG2 0.03 -0.10 -0.18 -0.04 2.40 2.11 3znbB1 GLN 154 HG3 0.14 0.19 0.07 -0.04 2.39 2.76 3znbB1 GLN 154 HE21 0.18 0.02 -0.04 -0.04 6.97 7.08 3znbB1 GLN 154 HE22 0.07 -0.04 -0.07 -0.04 7.69 7.60 3znbB1 CYS 155 H -0.36 0.61 0.39 -0.55 8.50 8.59 3znbB1 CYS 155 HA 0.00 0.29 0.73 -0.75 4.58 4.85 3znbB1 CYS 155 HB2 -0.87 -0.11 -0.01 -0.04 2.97 1.93 3znbB1 CYS 155 HB3 0.06 0.01 -0.01 -0.04 2.97 3.00 3znbB1 TYR 156 H 0.25 0.48 0.34 -0.55 8.29 8.81 3znbB1 TYR 156 HA 0.16 0.14 0.90 -0.75 4.56 5.00 3znbB1 TYR 156 HB2 0.18 -0.09 0.00 -0.04 3.06 3.11 3znbB1 TYR 156 HB3 0.11 0.06 -0.13 -0.04 2.98 2.98 3znbB1 TYR 156 HD2 0.14 -0.01 -0.15 -0.04 7.15 7.09 3znbB1 TYR 156 HE2 0.21 -0.02 -0.08 -0.04 6.85 6.91 3znbB1 TYR 157 H 0.43 0.75 0.24 -0.55 8.29 9.17 3znbB1 TYR 157 HA 0.16 0.17 0.97 -0.75 4.56 5.10 3znbB1 TYR 157 HB2 0.11 -0.10 0.01 -0.04 3.06 3.04 3znbB1 TYR 157 HB3 0.15 0.14 0.24 -0.04 2.98 3.47 3znbB1 TYR 157 HD2 0.04 0.11 -0.02 -0.04 7.15 7.24 3znbB1 TYR 157 HE2 -0.01 0.03 -0.13 -0.04 6.85 6.71 3znbB1 LEU 158 H -0.21 0.23 0.08 -0.55 8.37 7.93 3znbB1 LEU 158 HA -0.14 0.25 0.96 -0.75 4.35 4.67 3znbB1 LEU 158 HB2 -0.07 0.01 -0.04 -0.04 1.64 1.49 3znbB1 LEU 158 HB3 -0.09 0.01 0.10 -0.04 1.64 1.62 3znbB1 LEU 158 HG 0.09 -0.11 -0.43 -0.04 1.64 1.15 3znbB1 LEU 158 HD13 0.06 0.01 -0.16 -0.04 0.93 0.79 3znbB1 LEU 158 HD23 -0.14 0.02 -0.13 -0.04 0.89 0.60 3znbB1 GLY 159 H -1.28 0.17 -0.09 -0.55 8.43 6.68 3znbB1 GLY 159 HA2 -0.25 -0.00 0.26 -0.51 4.01 3.51 3znbB1 GLY 159 HA3 -0.17 0.19 0.76 -0.51 4.01 4.28 3znbB1 GLY 160 H -0.01 0.09 0.13 -0.55 8.43 8.10 3znbB1 GLY 160 HA2 0.01 0.22 0.69 -0.51 4.01 4.43 3znbB1 GLY 160 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 3znbB1 GLY 161 H -0.27 0.36 0.05 -0.55 8.43 8.02 3znbB1 GLY 161 HA2 -0.50 0.23 0.79 -0.51 4.01 4.02 3znbB1 GLY 161 HA3 -0.83 0.04 0.37 -0.51 4.01 3.07 3znbB1 HIS 162 H -0.98 0.19 0.11 -0.55 8.41 7.20 3znbB1 HIS 162 HA -1.20 0.14 0.42 -0.75 4.63 3.23 3znbB1 HIS 162 HB2 -0.82 0.24 0.04 -0.04 3.26 2.68 3znbB1 HIS 162 HB3 -0.61 -0.12 -0.09 -0.04 3.20 2.34 3znbB1 HIS 162 HD2 -0.03 0.12 0.04 -0.04 6.97 7.06 3znbB1 HIS 162 HE1 0.36 -0.11 -0.05 -0.04 7.75 7.91 3znbB1 ALA 163 H -0.48 0.18 -0.06 -0.55 8.40 7.50 3znbB1 ALA 163 HA -0.38 0.48 0.32 -0.75 4.34 4.00 3znbB1 ALA 163 HB3 -0.71 -0.01 -0.00 -0.04 1.41 0.65 3znbB1 THR 164 H -0.04 0.35 0.18 -0.55 8.28 8.22 3znbB1 THR 164 HA -0.01 0.03 0.43 -0.75 4.39 4.08 3znbB1 THR 164 HB 0.01 0.03 0.02 -0.04 4.32 4.34 3znbB1 THR 164 HG23 0.00 0.06 0.02 -0.04 1.22 1.26 3znbB1 ASP 165 H 0.04 -0.01 -0.18 -0.55 8.40 7.70 3znbB1 ASP 165 HA -0.07 0.29 0.86 -0.75 4.63 4.95 3znbB1 ASP 165 HB2 0.01 -0.06 0.00 -0.04 2.71 2.62 3znbB1 ASP 165 HB3 0.00 0.01 -0.19 -0.04 2.70 2.49 3znbB1 ASN 166 H -0.05 0.11 -0.35 -0.55 8.53 7.69 3znbB1 ASN 166 HA 0.06 0.28 0.42 -0.75 4.76 4.77 3znbB1 ASN 166 HB2 -0.09 0.13 0.05 -0.04 2.88 2.93 3znbB1 ASN 166 HB3 -0.30 -0.18 0.08 -0.04 2.79 2.35 3znbB1 ASN 166 HD21 -0.14 -0.03 0.12 -0.04 7.03 6.94 3znbB1 ASN 166 HD22 0.04 0.05 0.16 -0.04 7.74 7.94 3znbB1 ILE 167 H 0.09 0.37 0.37 -0.55 8.25 8.53 3znbB1 ILE 167 HA 0.17 0.16 0.97 -0.75 4.18 4.73 3znbB1 ILE 167 HB 0.30 0.01 0.12 -0.04 1.89 2.28 3znbB1 ILE 167 HG12 0.12 0.08 0.11 -0.04 1.49 1.76 3znbB1 ILE 167 HG13 0.10 -0.02 -0.30 -0.04 1.21 0.95 3znbB1 ILE 167 HG23 0.25 0.00 -0.08 -0.04 0.93 1.06 3znbB1 ILE 167 HD13 0.25 -0.03 -0.14 -0.04 0.88 0.91 3znbB1 VAL 168 H 0.20 0.47 0.37 -0.55 8.24 8.73 3znbB1 VAL 168 HA -0.01 0.29 0.82 -0.75 4.13 4.47 3znbB1 VAL 168 HB -0.01 -0.03 -0.02 -0.04 2.12 2.02 3znbB1 VAL 168 HG13 0.04 0.02 -0.12 -0.04 0.97 0.88 3znbB1 VAL 168 HG23 0.23 0.01 -0.11 -0.04 0.95 1.04 3znbB1 VAL 169 H 0.07 0.43 0.08 -0.55 8.24 8.28 3znbB1 VAL 169 HA 0.15 0.25 0.70 -0.75 4.13 4.48 3znbB1 VAL 169 HB 0.19 -0.04 0.10 -0.04 2.12 2.33 3znbB1 VAL 169 HG13 0.07 -0.01 -0.28 -0.04 0.97 0.70 3znbB1 VAL 169 HG23 0.09 -0.01 -0.26 -0.04 0.95 0.73 3znbB1 TRP 170 H 0.37 0.87 0.22 -0.55 7.97 8.89 3znbB1 TRP 170 HA -0.15 0.17 0.99 -0.75 4.62 4.87 3znbB1 TRP 170 HB2 -0.41 -0.01 -0.03 -0.04 3.23 2.75 3znbB1 TRP 170 HB3 0.32 0.05 0.14 -0.04 3.23 3.69 3znbB1 TRP 170 HD1 0.25 -0.02 -0.07 -0.04 7.22 7.33 3znbB1 TRP 170 HE1 0.15 0.02 -0.04 -0.04 10.20 10.29 3znbB1 TRP 170 HE3 -0.35 0.01 -0.19 -0.04 7.59 7.01 3znbB1 TRP 170 HZ2 0.10 0.05 -0.09 -0.04 7.44 7.45 3znbB1 TRP 170 HZ3 -0.06 -0.02 -0.48 -0.04 7.13 6.53 3znbB1 TRP 170 HH2 0.05 0.07 -0.50 -0.04 7.19 6.77 3znbB1 LEU 171 H -0.54 0.69 0.20 -0.55 8.37 8.17 3znbB1 LEU 171 HA -0.28 0.31 0.93 -0.75 4.35 4.56 3znbB1 LEU 171 HB2 -0.34 -0.10 0.25 -0.04 1.64 1.41 3znbB1 LEU 171 HB3 -0.23 -0.03 0.13 -0.04 1.64 1.47 3znbB1 LEU 171 HG -0.09 0.06 -0.16 -0.04 1.64 1.40 3znbB1 LEU 171 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 3znbB1 LEU 171 HD23 -0.07 0.04 -0.15 -0.04 0.89 0.68 3znbB1 PRO 172 HA -0.59 0.07 0.40 -0.51 4.44 3.81 3znbB1 PRO 172 HB2 0.02 0.07 -0.02 -0.04 2.28 2.31 3znbB1 PRO 172 HB3 0.24 0.06 0.07 -0.04 2.02 2.34 3znbB1 PRO 172 HG2 -0.09 -0.04 0.14 -0.04 2.03 2.01 3znbB1 PRO 172 HG3 0.06 0.05 0.05 -0.04 2.03 2.14 3znbB1 PRO 172 HD2 -0.20 0.35 0.34 -0.04 3.68 4.13 3znbB1 PRO 172 HD3 -0.15 0.16 -0.16 -0.04 3.65 3.46 3znbB1 THR 173 H -0.18 0.16 -0.08 -0.55 8.28 7.62 3znbB1 THR 173 HA -0.08 0.10 0.44 -0.75 4.39 4.09 3znbB1 THR 173 HB -0.07 0.04 0.06 -0.04 4.32 4.30 3znbB1 THR 173 HG23 -0.06 0.01 0.09 -0.04 1.22 1.21 3znbB1 GLU 174 H -0.28 0.08 -0.28 -0.55 8.60 7.57 3znbB1 GLU 174 HA -0.14 0.18 0.76 -0.75 4.29 4.33 3znbB1 GLU 174 HB2 -0.24 -0.01 0.04 -0.04 2.09 1.84 3znbB1 GLU 174 HB3 -0.13 -0.01 0.06 -0.04 1.99 1.87 3znbB1 GLU 174 HG2 -0.16 -0.06 -0.02 -0.04 2.34 2.06 3znbB1 GLU 174 HG3 -0.12 -0.01 -0.04 -0.04 2.34 2.13 3znbB1 ASN 175 H -0.55 0.33 -0.01 -0.55 8.53 7.76 3znbB1 ASN 175 HA -0.72 -0.00 0.25 -0.75 4.76 3.53 3znbB1 ASN 175 HB2 -0.10 0.18 -0.06 -0.04 2.88 2.86 3znbB1 ASN 175 HB3 0.02 -0.12 0.40 -0.04 2.79 3.04 3znbB1 ASN 175 HD21 0.05 -0.05 0.00 -0.04 7.03 6.99 3znbB1 ASN 175 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 3znbB1 ILE 176 H -0.67 0.25 -0.01 -0.55 8.25 7.26 3znbB1 ILE 176 HA 0.04 0.24 1.02 -0.75 4.18 4.73 3znbB1 ILE 176 HB -0.17 -0.08 0.01 -0.04 1.89 1.61 3znbB1 ILE 176 HG12 0.17 -0.01 -0.01 -0.04 1.49 1.60 3znbB1 ILE 176 HG13 -0.06 0.18 -0.42 -0.04 1.21 0.88 3znbB1 ILE 176 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.63 3znbB1 ILE 176 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 3znbB1 LEU 177 H 0.21 0.76 0.33 -0.55 8.37 9.12 3znbB1 LEU 177 HA 0.27 0.25 1.13 -0.75 4.35 5.24 3znbB1 LEU 177 HB2 0.30 0.02 -0.07 -0.04 1.64 1.85 3znbB1 LEU 177 HB3 0.18 -0.01 0.21 -0.04 1.64 1.97 3znbB1 LEU 177 HG 0.01 -0.10 -0.41 -0.04 1.64 1.10 3znbB1 LEU 177 HD13 -0.61 0.05 -0.19 -0.04 0.93 0.13 3znbB1 LEU 177 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 3znbB1 PHE 178 H 0.22 0.68 0.17 -0.55 8.34 8.85 3znbB1 PHE 178 HA 0.01 0.18 0.97 -0.75 4.62 5.02 3znbB1 PHE 178 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 3znbB1 PHE 178 HB3 0.01 -0.03 0.26 -0.04 3.06 3.27 3znbB1 PHE 178 HD2 -0.01 0.06 0.03 -0.04 7.28 7.32 3znbB1 PHE 178 HE2 -0.04 0.17 -0.21 -0.04 7.38 7.25 3znbB1 PHE 178 HZ -0.09 0.23 -0.06 -0.04 7.32 7.35 3znbB1 GLY 179 H 0.10 0.34 -0.10 -0.55 8.43 8.23 3znbB1 GLY 179 HA2 -0.05 0.01 0.41 -0.51 4.01 3.88 3znbB1 GLY 179 HA3 0.01 0.00 0.19 -0.51 4.01 3.70 3znbB1 GLY 180 H -0.49 0.19 -0.44 -0.55 8.43 7.14 3znbB1 GLY 180 HA2 -0.77 0.14 0.14 -0.51 4.01 3.01 3znbB1 GLY 180 HA3 -0.44 0.08 0.35 -0.51 4.01 3.49 3znbB1 CYS 181 H -0.14 0.16 0.15 -0.55 8.50 8.12 3znbB1 CYS 181 HA -0.14 0.06 0.34 -0.75 4.58 4.09 3znbB1 CYS 181 HB2 -0.13 -0.04 0.08 -0.04 2.97 2.84 3znbB1 CYS 181 HB3 -0.35 0.04 0.15 -0.04 2.97 2.77 3znbB1 MET 182 H -0.07 0.24 -1.03 -0.55 8.47 7.07 3znbB1 MET 182 HA -0.08 -0.06 0.40 -0.75 4.52 4.03 3znbB1 MET 182 HB2 -0.10 -0.07 -0.01 -0.04 2.15 1.93 3znbB1 MET 182 HB3 0.02 0.26 -0.08 -0.04 2.03 2.19 3znbB1 MET 182 HG2 0.33 0.02 -0.05 -0.04 2.63 2.89 3znbB1 MET 182 HG3 -0.21 -0.17 -0.02 -0.04 2.56 2.12 3znbB1 MET 182 HE3 -0.06 -0.00 -0.23 -0.04 2.10 1.77 3znbB1 LEU 183 H 0.07 0.43 -0.13 -0.55 8.37 8.20 3znbB1 LEU 183 HA 0.18 0.14 0.76 -0.75 4.35 4.67 3znbB1 LEU 183 HB2 0.08 -0.01 -0.13 -0.04 1.64 1.54 3znbB1 LEU 183 HB3 0.11 0.04 -0.15 -0.04 1.64 1.59 3znbB1 LEU 183 HG 0.07 0.02 -0.25 -0.04 1.64 1.43 3znbB1 LEU 183 HD13 0.09 -0.00 -0.22 -0.04 0.93 0.75 3znbB1 LEU 183 HD23 0.13 0.02 -0.23 -0.04 0.89 0.77 3znbB1 LYS 184 H 0.09 0.23 0.13 -0.55 8.42 8.32 3znbB1 LYS 184 HA 0.11 0.12 0.86 -0.75 4.32 4.65 3znbB1 LYS 184 HB2 -0.04 -0.03 -0.00 -0.04 1.87 1.76 3znbB1 LYS 184 HB3 0.08 0.10 -0.05 -0.04 1.79 1.88 3znbB1 LYS 184 HG2 0.03 -0.00 -0.08 -0.04 1.46 1.37 3znbB1 LYS 184 HG3 0.10 0.02 -0.07 -0.04 1.46 1.47 3znbB1 LYS 184 HD2 0.02 -0.08 -0.26 -0.04 1.69 1.34 3znbB1 LYS 184 HD3 -0.15 -0.01 -0.15 -0.04 1.68 1.33 3znbB1 LYS 184 HE2 0.37 0.05 -0.20 -0.04 2.99 3.17 3znbB1 LYS 184 HE3 0.26 0.03 -0.06 -0.04 2.99 3.17 3znbB1 ASP 185 H 0.11 0.17 0.17 -0.55 8.40 8.30 3znbB1 ASP 185 HA 0.08 0.16 0.60 -0.75 4.63 4.71 3znbB1 ASP 185 HB2 0.00 -0.07 0.15 -0.04 2.71 2.75 3znbB1 ASP 185 HB3 0.05 0.30 0.13 -0.04 2.70 3.13 3znbB1 ASN 186 H -0.05 0.19 0.12 -0.55 8.53 8.23 3znbB1 ASN 186 HA -0.90 0.13 0.26 -0.75 4.76 3.50 3znbB1 ASN 186 HB2 -0.12 -0.01 0.07 -0.04 2.88 2.78 3znbB1 ASN 186 HB3 -0.21 0.06 0.01 -0.04 2.79 2.60 3znbB1 ASN 186 HD21 -0.02 -0.13 -0.01 -0.04 7.03 6.82 3znbB1 ASN 186 HD22 -0.05 0.07 0.01 -0.04 7.74 7.73 3znbB1 GLN 187 H -0.03 -0.07 -0.44 -0.55 8.47 7.38 3znbB1 GLN 187 HA -0.04 0.18 0.71 -0.75 4.36 4.46 3znbB1 GLN 187 HB2 0.00 -0.08 0.01 -0.04 2.15 2.04 3znbB1 GLN 187 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.98 3znbB1 GLN 187 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.36 3znbB1 GLN 187 HG3 -0.05 0.00 -0.12 -0.04 2.39 2.18 3znbB1 GLN 187 HE21 -0.05 -0.04 0.03 -0.04 6.97 6.87 3znbB1 GLN 187 HE22 -0.05 -0.07 -0.03 -0.04 7.69 7.49 3znbB1 ALA 188 H 0.11 0.09 -0.10 -0.55 8.40 7.95 3znbB1 ALA 188 HA 0.07 -0.08 0.36 -0.75 4.34 3.93 3znbB1 ALA 188 HB3 0.12 0.02 0.03 -0.04 1.41 1.55 3znbB1 THR 189 H 0.04 -0.06 0.21 -0.55 8.28 7.92 3znbB1 THR 189 HA 0.02 0.32 0.98 -0.75 4.39 4.95 3znbB1 THR 189 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 3znbB1 THR 189 HG23 0.05 0.07 -0.16 -0.04 1.22 1.15 3znbB1 SER 190 H 0.01 -0.03 0.13 -0.55 8.46 8.02 3znbB1 SER 190 HA 0.01 0.21 0.78 -0.75 4.49 4.73 3znbB1 SER 190 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 3znbB1 SER 190 HB3 0.02 -0.10 -0.03 -0.04 3.93 3.78 3znbB1 ILE 191 H -0.01 0.18 0.14 -0.55 8.25 8.01 3znbB1 ILE 191 HA -0.14 0.10 0.20 -0.75 4.18 3.58 3znbB1 ILE 191 HB -0.19 0.06 0.05 -0.04 1.89 1.77 3znbB1 ILE 191 HG12 0.01 0.00 -0.16 -0.04 1.49 1.30 3znbB1 ILE 191 HG13 -0.25 0.02 0.02 -0.04 1.21 0.96 3znbB1 ILE 191 HG23 -0.41 0.03 -0.00 -0.04 0.93 0.51 3znbB1 ILE 191 HD13 -0.33 -0.01 -0.03 -0.04 0.88 0.47 3znbB1 GLY 192 H 0.02 -0.07 -0.34 -0.55 8.43 7.49 3znbB1 GLY 192 HA2 0.04 -0.01 0.19 -0.51 4.01 3.73 3znbB1 GLY 192 HA3 0.10 0.17 0.51 -0.51 4.01 4.29 3znbB1 ASN 193 H 0.10 0.13 0.12 -0.55 8.53 8.33 3znbB1 ASN 193 HA 0.03 0.03 0.51 -0.75 4.76 4.58 3znbB1 ASN 193 HB2 0.02 0.04 0.17 -0.04 2.88 3.07 3znbB1 ASN 193 HB3 0.13 0.04 0.24 -0.04 2.79 3.16 3znbB1 ASN 193 HD21 -0.14 0.01 0.00 -0.04 7.03 6.86 3znbB1 ASN 193 HD22 -0.15 0.03 0.04 -0.04 7.74 7.62 3znbB1 ILE 194 H 0.01 0.21 0.24 -0.55 8.25 8.17 3znbB1 ILE 194 HA -0.04 0.26 0.89 -0.75 4.18 4.54 3znbB1 ILE 194 HB -0.02 -0.03 0.11 -0.04 1.89 1.92 3znbB1 ILE 194 HG12 0.02 0.01 0.00 -0.04 1.49 1.47 3znbB1 ILE 194 HG13 -0.09 0.00 0.02 -0.04 1.21 1.11 3znbB1 ILE 194 HG23 -0.12 0.11 -0.17 -0.04 0.93 0.70 3znbB1 ILE 194 HD13 0.01 -0.00 0.05 -0.04 0.88 0.90 3znbB1 SER 195 H -0.01 0.07 -0.39 -0.55 8.46 7.58 3znbB1 SER 195 HA 0.03 0.12 0.22 -0.75 4.49 4.10 3znbB1 SER 195 HB2 0.07 0.06 0.03 -0.04 3.95 4.07 3znbB1 SER 195 HB3 0.03 -0.01 0.08 -0.04 3.93 3.98 3znbB1 ASP 196 H -0.06 0.15 -0.17 -0.55 8.40 7.77 3znbB1 ASP 196 HA 0.07 0.25 0.86 -0.75 4.63 5.06 3znbB1 ASP 196 HB2 -0.07 0.03 0.13 -0.04 2.71 2.76 3znbB1 ASP 196 HB3 0.19 -0.11 0.20 -0.04 2.70 2.94 3znbB1 ALA 197 H -0.09 0.28 -0.51 -0.55 8.40 7.53 3znbB1 ALA 197 HA -0.27 0.01 0.13 -0.75 4.34 3.46 3znbB1 ALA 197 HB3 -0.16 0.08 0.01 -0.04 1.41 1.29 3znbB1 ASP 198 H -0.15 0.55 -0.05 -0.55 8.40 8.21 3znbB1 ASP 198 HA 0.02 0.16 0.73 -0.75 4.63 4.79 3znbB1 ASP 198 HB2 -0.02 0.03 -0.07 -0.04 2.71 2.62 3znbB1 ASP 198 HB3 -0.02 -0.00 0.00 -0.04 2.70 2.64 3znbB1 VAL 199 H 0.09 0.31 0.01 -0.55 8.24 8.10 3znbB1 VAL 199 HA 0.32 0.10 0.21 -0.75 4.13 4.00 3znbB1 VAL 199 HB 0.15 -0.02 0.11 -0.04 2.12 2.32 3znbB1 VAL 199 HG13 0.23 0.02 -0.15 -0.04 0.97 1.03 3znbB1 VAL 199 HG23 0.08 0.04 -0.03 -0.04 0.95 0.99 3znbB1 THR 200 H 0.10 0.08 -0.07 -0.55 8.28 7.84 3znbB1 THR 200 HA 0.09 0.14 0.38 -0.75 4.39 4.25 3znbB1 THR 200 HB 0.05 0.05 0.01 -0.04 4.32 4.39 3znbB1 THR 200 HG23 0.06 0.01 0.03 -0.04 1.22 1.28 3znbB1 ALA 201 H 0.10 0.09 -0.36 -0.55 8.40 7.68 3znbB1 ALA 201 HA 0.06 0.05 0.55 -0.75 4.34 4.25 3znbB1 ALA 201 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 3znbB1 TRP 202 H 0.26 0.38 -0.12 -0.55 7.97 7.94 3znbB1 TRP 202 HA -0.01 0.06 0.48 -0.75 4.62 4.39 3znbB1 TRP 202 HB2 -0.01 0.09 0.06 -0.04 3.23 3.32 3znbB1 TRP 202 HB3 -0.01 0.11 0.08 -0.04 3.23 3.37 3znbB1 TRP 202 HD1 -0.01 -0.13 0.09 -0.04 7.22 7.12 3znbB1 TRP 202 HE1 -0.01 0.34 0.09 -0.04 10.20 10.58 3znbB1 TRP 202 HE3 -0.05 -0.02 -0.19 -0.04 7.59 7.29 3znbB1 TRP 202 HZ2 0.00 0.14 -0.08 -0.04 7.44 7.46 3znbB1 TRP 202 HZ3 -0.03 0.02 -0.11 -0.04 7.13 6.97 3znbB1 TRP 202 HH2 0.06 0.13 -0.02 -0.04 7.19 7.32 3znbB1 PRO 203 HA 0.01 0.02 0.41 -0.51 4.44 4.37 3znbB1 PRO 203 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 3znbB1 PRO 203 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3znbB1 PRO 203 HG2 0.03 0.04 0.01 -0.04 2.03 2.06 3znbB1 PRO 203 HG3 -0.05 -0.03 0.00 -0.04 2.03 1.92 3znbB1 PRO 203 HD2 0.12 0.25 -0.44 -0.04 3.68 3.57 3znbB1 PRO 203 HD3 0.21 0.42 0.08 -0.04 3.65 4.31 3znbB1 LYS 204 H 0.07 0.38 -0.13 -0.55 8.42 8.19 3znbB1 LYS 204 HA 0.02 0.03 0.55 -0.75 4.32 4.17 3znbB1 LYS 204 HB2 0.03 0.12 0.16 -0.04 1.87 2.14 3znbB1 LYS 204 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 3znbB1 THR 205 H 0.08 0.56 -0.05 -0.55 8.28 8.33 3znbB1 THR 205 HA -0.02 0.13 0.40 -0.75 4.39 4.15 3znbB1 THR 205 HB 0.13 0.10 0.03 -0.04 4.32 4.53 3znbB1 THR 205 HG23 -0.05 -0.01 -0.41 -0.04 1.22 0.71 3znbB1 LEU 206 H 0.18 0.61 -0.08 -0.55 8.37 8.53 3znbB1 LEU 206 HA 0.10 -0.04 0.32 -0.75 4.35 3.98 3znbB1 LEU 206 HB2 0.06 0.14 0.11 -0.04 1.64 1.91 3znbB1 LEU 206 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.57 3znbB1 LEU 206 HG 0.42 0.16 0.06 -0.04 1.64 2.24 3znbB1 LEU 206 HD13 -0.20 -0.01 -0.14 -0.04 0.93 0.54 3znbB1 LEU 206 HD23 0.20 0.01 -0.02 -0.04 0.89 1.04 3znbB1 ASP 207 H 0.03 0.41 -0.38 -0.55 8.40 7.91 3znbB1 ASP 207 HA -0.01 -0.03 0.41 -0.75 4.63 4.25 3znbB1 ASP 207 HB2 -0.00 0.17 0.27 -0.04 2.71 3.10 3znbB1 ASP 207 HB3 -0.02 -0.05 -0.06 -0.04 2.70 2.53 3znbB1 LYS 208 H -0.02 0.70 0.02 -0.55 8.42 8.56 3znbB1 LYS 208 HA -0.09 -0.02 0.49 -0.75 4.32 3.94 3znbB1 LYS 208 HB2 -0.06 0.12 0.14 -0.04 1.87 2.04 3znbB1 LYS 208 HB3 -0.11 -0.09 0.04 -0.04 1.79 1.60 3znbB1 LYS 208 HG2 -0.06 -0.09 0.06 -0.04 1.46 1.33 3znbB1 LYS 208 HG3 -0.04 0.12 0.11 -0.04 1.46 1.61 3znbB1 LYS 208 HD2 -0.06 0.17 0.12 -0.04 1.69 1.89 3znbB1 LYS 208 HD3 -0.06 -0.09 0.07 -0.04 1.68 1.56 3znbB1 LYS 208 HE2 -0.03 -0.08 0.01 -0.04 2.99 2.85 3znbB1 LYS 208 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.82 3znbB1 VAL 209 H -0.01 0.60 -0.26 -0.55 8.24 8.01 3znbB1 VAL 209 HA -0.01 0.01 0.42 -0.75 4.13 3.80 3znbB1 VAL 209 HB 0.07 0.13 0.09 -0.04 2.12 2.37 3znbB1 VAL 209 HG13 0.17 -0.03 -0.17 -0.04 0.97 0.90 3znbB1 VAL 209 HG23 0.07 0.07 -0.18 -0.04 0.95 0.87 3znbB1 LYS 210 H -0.00 0.66 -0.01 -0.55 8.42 8.52 3znbB1 LYS 210 HA 0.01 0.01 0.38 -0.75 4.32 3.97 3znbB1 LYS 210 HB2 0.01 -0.00 0.11 -0.04 1.87 1.94 3znbB1 LYS 210 HB3 -0.02 0.10 0.16 -0.04 1.79 1.99 3znbB1 LYS 210 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 3znbB1 LYS 210 HG3 -0.02 0.02 -0.13 -0.04 1.46 1.29 3znbB1 LYS 210 HD2 0.02 -0.00 0.05 -0.04 1.69 1.72 3znbB1 LYS 210 HD3 0.02 -0.06 0.02 -0.04 1.68 1.61 3znbB1 LYS 210 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 3znbB1 LYS 210 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 3znbB1 ALA 211 H -0.09 0.54 -0.15 -0.55 8.40 8.14 3znbB1 ALA 211 HA -0.11 0.00 0.32 -0.75 4.34 3.80 3znbB1 ALA 211 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 3znbB1 LYS 212 H -0.35 0.31 -0.49 -0.55 8.42 7.33 3znbB1 LYS 212 HA -0.53 0.03 0.53 -0.75 4.32 3.60 3znbB1 LYS 212 HB2 -0.60 0.21 0.14 -0.04 1.87 1.58 3znbB1 LYS 212 HB3 -1.50 0.01 0.05 -0.04 1.79 0.31 3znbB1 LYS 212 HG2 -1.63 -0.05 -0.04 -0.04 1.46 -0.30 3znbB1 LYS 212 HG3 -0.68 -0.04 0.04 -0.04 1.46 0.74 3znbB1 LYS 212 HD2 -0.56 0.04 -0.06 -0.04 1.69 1.06 3znbB1 LYS 212 HD3 -1.12 -0.04 -0.10 -0.04 1.68 0.38 3znbB1 LYS 212 HE2 -0.92 -0.04 -0.09 -0.04 2.99 1.90 3znbB1 LYS 212 HE3 -0.99 -0.03 -0.06 -0.04 2.99 1.87 3znbB1 PHE 213 H -0.30 0.48 -0.31 -0.55 8.34 7.65 3znbB1 PHE 213 HA -0.55 0.19 0.97 -0.75 4.62 4.48 3znbB1 PHE 213 HB2 -0.46 -0.03 0.13 -0.04 3.15 2.75 3znbB1 PHE 213 HB3 -1.47 -0.10 0.01 -0.04 3.06 1.46 3znbB1 PHE 213 HD2 -1.32 0.11 -0.06 -0.04 7.28 5.96 3znbB1 PHE 213 HE2 -0.51 -0.04 -0.10 -0.04 7.38 6.70 3znbB1 PHE 213 HZ -0.68 -0.03 -0.15 -0.04 7.32 6.43 3znbB1 PRO 214 HA -0.01 0.10 0.59 -0.51 4.44 4.62 3znbB1 PRO 214 HB2 -0.02 -0.03 0.05 -0.04 2.28 2.25 3znbB1 PRO 214 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 3znbB1 PRO 214 HG2 -0.04 -0.04 0.00 -0.04 2.03 1.92 3znbB1 PRO 214 HG3 -0.07 0.06 0.02 -0.04 2.03 2.00 3znbB1 PRO 214 HD2 -0.19 0.16 -0.15 -0.04 3.68 3.46 3znbB1 PRO 214 HD3 -0.19 0.39 -0.41 -0.04 3.65 3.40 3znbB1 SER 215 H 0.04 0.08 -0.39 -0.55 8.46 7.64 3znbB1 SER 215 HA 0.10 0.16 0.49 -0.75 4.49 4.49 3znbB1 SER 215 HB2 0.26 0.01 0.06 -0.04 3.95 4.23 3znbB1 SER 215 HB3 0.13 0.01 0.01 -0.04 3.93 4.04 3znbB1 ALA 216 H 0.14 0.31 -0.48 -0.55 8.40 7.83 3znbB1 ALA 216 HA 0.55 0.03 0.19 -0.75 4.34 4.36 3znbB1 ALA 216 HB3 0.20 -0.02 -0.07 -0.04 1.41 1.49 3znbB1 ARG 217 H 0.10 0.66 0.48 -0.55 8.46 9.15 3znbB1 ARG 217 HA -0.08 0.01 0.68 -0.75 4.34 4.20 3znbB1 ARG 217 HB2 -0.13 0.09 0.33 -0.04 1.90 2.15 3znbB1 ARG 217 HB3 -0.36 -0.09 0.26 -0.04 1.80 1.57 3znbB1 ARG 217 HG2 -0.22 -0.04 0.13 -0.04 1.67 1.51 3znbB1 ARG 217 HG3 -0.28 0.01 0.10 -0.04 1.67 1.45 3znbB1 ARG 217 HD2 -1.47 0.02 -0.02 -0.04 3.22 1.70 3znbB1 ARG 217 HD3 -0.99 -0.01 -0.21 -0.04 3.22 1.97 3znbB1 TYR 218 H 0.03 0.27 0.26 -0.55 8.29 8.31 3znbB1 TYR 218 HA 0.10 0.41 1.00 -0.75 4.56 5.33 3znbB1 TYR 218 HB2 -0.08 -0.08 0.12 -0.04 3.06 2.97 3znbB1 TYR 218 HB3 -0.13 -0.02 -0.09 -0.04 2.98 2.70 3znbB1 TYR 218 HD2 0.02 0.07 -0.00 -0.04 7.15 7.20 3znbB1 TYR 218 HE2 0.05 0.11 0.03 -0.04 6.85 7.00 3znbB1 VAL 219 H 0.28 0.70 0.17 -0.55 8.24 8.84 3znbB1 VAL 219 HA 0.18 0.16 0.92 -0.75 4.13 4.63 3znbB1 VAL 219 HB 0.16 0.02 -0.13 -0.04 2.12 2.12 3znbB1 VAL 219 HG13 0.12 -0.03 -0.23 -0.04 0.97 0.80 3znbB1 VAL 219 HG23 0.14 -0.01 -0.38 -0.04 0.95 0.66 3znbB1 VAL 220 H 0.19 0.76 0.32 -0.55 8.24 8.96 3znbB1 VAL 220 HA 0.20 0.15 0.90 -0.75 4.13 4.63 3znbB1 VAL 220 HB 0.24 -0.09 0.14 -0.04 2.12 2.36 3znbB1 VAL 220 HG13 0.01 0.06 -0.11 -0.04 0.97 0.89 3znbB1 VAL 220 HG23 -0.13 0.00 -0.20 -0.04 0.95 0.58 3znbB1 PRO 221 HA 0.07 0.17 0.55 -0.51 4.44 4.72 3znbB1 PRO 221 HB2 0.07 0.02 -0.14 -0.04 2.28 2.19 3znbB1 PRO 221 HB3 0.10 -0.04 -0.44 -0.04 2.02 1.60 3znbB1 PRO 221 HG2 0.08 0.10 -0.49 -0.04 2.03 1.68 3znbB1 PRO 221 HG3 0.09 0.06 -0.25 -0.04 2.03 1.89 3znbB1 PRO 221 HD2 0.16 0.09 -0.08 -0.04 3.68 3.81 3znbB1 PRO 221 HD3 0.16 0.15 0.04 -0.04 3.65 3.95 3znbB1 GLY 222 H -0.02 0.39 -0.02 -0.55 8.43 8.22 3znbB1 GLY 222 HA2 -0.12 0.10 0.36 -0.51 4.01 3.84 3znbB1 GLY 222 HA3 -0.30 -0.06 0.17 -0.51 4.01 3.32 3znbB1 HIS 223 H -0.00 0.24 0.01 -0.55 8.41 8.11 3znbB1 HIS 223 HA 0.01 0.18 0.75 -0.75 4.63 4.82 3znbB1 HIS 223 HB2 0.02 -0.10 0.08 -0.04 3.26 3.22 3znbB1 HIS 223 HB3 0.01 0.05 0.15 -0.04 3.20 3.37 3znbB1 HIS 223 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.85 3znbB1 HIS 223 HE1 0.00 -0.09 -0.02 -0.04 7.75 7.60 3znbB1 GLY 224 H 0.08 0.16 0.04 -0.55 8.43 8.17 3znbB1 GLY 224 HA2 0.03 0.01 0.31 -0.51 4.01 3.86 3znbB1 GLY 224 HA3 0.05 0.07 0.61 -0.51 4.01 4.23 3znbB1 ASP 225 H -0.02 0.02 0.16 -0.55 8.40 8.01 3znbB1 ASP 225 HA -0.07 0.12 0.45 -0.75 4.63 4.38 3znbB1 ASP 225 HB2 -0.12 -0.08 0.08 -0.04 2.71 2.55 3znbB1 ASP 225 HB3 -0.29 0.12 0.10 -0.04 2.70 2.59 3znbB1 TYR 226 H -0.49 0.11 0.18 -0.55 8.29 7.54 3znbB1 TYR 226 HA 0.02 0.16 0.71 -0.75 4.56 4.70 3znbB1 TYR 226 HB2 -0.01 0.14 0.08 -0.04 3.06 3.23 3znbB1 TYR 226 HB3 -0.04 -0.01 0.07 -0.04 2.98 2.96 3znbB1 TYR 226 HD2 -0.10 0.06 -0.10 -0.04 7.15 6.97 3znbB1 TYR 226 HE2 -0.36 0.02 -0.06 -0.04 6.85 6.41 3znbB1 GLY 227 H 0.26 0.50 0.26 -0.55 8.43 8.91 3znbB1 GLY 227 HA2 0.12 0.16 0.65 -0.51 4.01 4.43 3znbB1 GLY 227 HA3 0.07 -0.09 0.44 -0.51 4.01 3.93 3znbB1 GLY 228 H 0.10 0.02 0.20 -0.55 8.43 8.21 3znbB1 GLY 228 HA2 0.17 0.41 0.93 -0.51 4.01 5.02 3znbB1 GLY 228 HA3 0.10 0.09 0.42 -0.51 4.01 4.11 3znbB1 THR 229 H 0.08 0.39 0.15 -0.55 8.28 8.36 3znbB1 THR 229 HA 0.09 0.06 0.28 -0.75 4.39 4.06 3znbB1 THR 229 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 3znbB1 THR 229 HG23 0.07 0.08 0.07 -0.04 1.22 1.41 3znbB1 GLU 230 H 0.06 0.07 -0.55 -0.55 8.60 7.63 3znbB1 GLU 230 HA 0.04 0.09 0.46 -0.75 4.29 4.12 3znbB1 GLU 230 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 3znbB1 GLU 230 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 3znbB1 GLU 230 HG2 0.01 0.03 -0.18 -0.04 2.34 2.16 3znbB1 GLU 230 HG3 -0.00 0.07 -0.01 -0.04 2.34 2.36 3znbB1 LEU 231 H 0.08 0.50 -0.09 -0.55 8.37 8.31 3znbB1 LEU 231 HA 0.13 0.06 0.35 -0.75 4.35 4.13 3znbB1 LEU 231 HB2 0.11 0.18 0.07 -0.04 1.64 1.96 3znbB1 LEU 231 HB3 0.11 -0.01 -0.12 -0.04 1.64 1.58 3znbB1 LEU 231 HG 0.09 0.03 0.12 -0.04 1.64 1.85 3znbB1 LEU 231 HD13 0.06 -0.01 0.04 -0.04 0.93 0.99 3znbB1 LEU 231 HD23 0.11 0.06 -0.11 -0.04 0.89 0.91 3znbB1 ILE 232 H 0.08 0.28 -0.46 -0.55 8.25 7.60 3znbB1 ILE 232 HA 0.07 0.04 0.40 -0.75 4.18 3.93 3znbB1 ILE 232 HB 0.05 0.17 0.18 -0.04 1.89 2.24 3znbB1 ILE 232 HG12 0.08 -0.01 -0.06 -0.04 1.49 1.45 3znbB1 ILE 232 HG13 0.08 -0.12 -0.03 -0.04 1.21 1.10 3znbB1 ILE 232 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 3znbB1 ILE 232 HD13 0.07 0.02 0.03 -0.04 0.88 0.96 3znbB1 GLU 233 H 0.04 0.29 0.01 -0.55 8.60 8.40 3znbB1 GLU 233 HA 0.00 0.06 0.47 -0.75 4.29 4.07 3znbB1 GLU 233 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 3znbB1 GLU 233 HB3 0.04 0.06 0.12 -0.04 1.99 2.16 3znbB1 GLU 233 HG2 0.01 0.00 -0.02 -0.04 2.34 2.30 3znbB1 GLU 233 HG3 0.02 -0.00 -0.15 -0.04 2.34 2.16 3znbB1 HIS 234 H 0.13 0.54 -0.33 -0.55 8.41 8.20 3znbB1 HIS 234 HA -0.03 0.03 0.46 -0.75 4.63 4.34 3znbB1 HIS 234 HB2 -0.00 -0.02 0.00 -0.04 3.26 3.20 3znbB1 HIS 234 HB3 -0.00 0.08 0.09 -0.04 3.20 3.33 3znbB1 HIS 234 HD2 0.00 0.09 -0.60 -0.04 6.97 6.42 3znbB1 HIS 234 HE1 -0.02 0.09 -0.09 -0.04 7.75 7.69 3znbB1 THR 235 H -0.02 0.61 -0.03 -0.55 8.28 8.30 3znbB1 THR 235 HA -0.34 0.02 0.37 -0.75 4.39 3.69 3znbB1 THR 235 HB -0.07 0.09 0.14 -0.04 4.32 4.44 3znbB1 THR 235 HG23 -0.21 0.07 -0.02 -0.04 1.22 1.02 3znbB1 LYS 236 H -0.11 0.57 -0.26 -0.55 8.42 8.07 3znbB1 LYS 236 HA -0.26 -0.02 0.41 -0.75 4.32 3.69 3znbB1 LYS 236 HB2 -0.07 -0.00 0.08 -0.04 1.87 1.84 3znbB1 LYS 236 HB3 -0.06 0.11 0.14 -0.04 1.79 1.94 3znbB1 LYS 236 HG2 -0.06 0.00 -0.12 -0.04 1.46 1.24 3znbB1 LYS 236 HG3 -0.08 -0.09 0.11 -0.04 1.46 1.35 3znbB1 LYS 236 HD2 -0.02 0.06 0.02 -0.04 1.69 1.70 3znbB1 LYS 236 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 3znbB1 LYS 236 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3znbB1 LYS 236 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3znbB1 GLN 237 H -0.14 0.34 -0.56 -0.55 8.47 7.56 3znbB1 ILE 238 H -0.28 0.55 -0.03 -0.55 8.25 7.94 3znbB1 ILE 238 HA -0.13 0.02 0.23 -0.75 4.18 3.54 3znbB1 ILE 238 HB -0.35 0.12 0.05 -0.04 1.89 1.66 3znbB1 ILE 238 HG12 -0.19 0.00 -0.08 -0.04 1.49 1.18 3znbB1 ILE 238 HG13 -0.54 0.19 -0.01 -0.04 1.21 0.81 3znbB1 ILE 238 HG23 -0.19 -0.00 -0.45 -0.04 0.93 0.25 3znbB1 ILE 238 HD13 -0.22 0.05 -0.45 -0.04 0.88 0.22 3znbB1 VAL 239 H -0.34 0.52 -0.32 -0.55 8.24 7.54 3znbB1 VAL 239 HA -0.21 -0.02 0.41 -0.75 4.13 3.55 3znbB1 VAL 239 HB -0.40 0.07 0.07 -0.04 2.12 1.82 3znbB1 VAL 239 HG13 -0.15 -0.03 -0.04 -0.04 0.97 0.71 3znbB1 VAL 239 HG23 -1.43 0.08 -0.04 -0.04 0.95 -0.48 3znbB1 ASN 240 H -0.12 0.65 -0.00 -0.55 8.53 8.50 3znbB1 ASN 240 HA -0.02 -0.01 0.33 -0.75 4.76 4.31 3znbB1 ASN 240 HB2 -0.05 0.15 0.20 -0.04 2.88 3.13 3znbB1 ASN 240 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.69 3znbB1 ASN 240 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.93 3znbB1 ASN 240 HD22 -0.04 0.01 0.00 -0.04 7.74 7.67 3znbB1 GLN 241 H -0.05 0.58 -0.25 -0.55 8.47 8.21 3znbB1 GLN 241 HA -0.02 -0.01 0.37 -0.75 4.36 3.94 3znbB1 GLN 241 HB2 -0.03 0.09 0.07 -0.04 2.15 2.23 3znbB1 GLN 241 HB3 -0.02 0.16 0.04 -0.04 2.02 2.16 3znbB1 GLN 241 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 3znbB1 GLN 241 HG3 -0.02 0.02 -0.02 -0.04 2.39 2.33 3znbB1 GLN 241 HE21 0.02 -0.08 -0.11 -0.04 6.97 6.76 3znbB1 GLN 241 HE22 0.01 0.14 -0.10 -0.04 7.69 7.70 3znbB1 TYR 242 H 0.08 0.51 -0.18 -0.55 8.29 8.15 3znbB1 TYR 242 HA -0.03 -0.01 0.58 -0.75 4.56 4.35 3znbB1 TYR 242 HB2 -0.06 0.01 0.18 -0.04 3.06 3.15 3znbB1 TYR 242 HB3 -0.06 0.20 0.26 -0.04 2.98 3.34 3znbB1 TYR 242 HD2 0.01 0.01 -0.07 -0.04 7.15 7.05 3znbB1 TYR 242 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.78 3znbB1 ILE 243 H 0.11 0.66 -0.06 -0.55 8.25 8.41 3znbB1 ILE 243 HA 0.01 -0.05 0.23 -0.75 4.18 3.62 3znbB1 ILE 243 HB 0.03 0.17 0.16 -0.04 1.89 2.21 3znbB1 ILE 243 HG12 0.14 -0.11 -0.06 -0.04 1.49 1.42 3znbB1 ILE 243 HG13 0.19 0.08 -0.01 -0.04 1.21 1.43 3znbB1 ILE 243 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 3znbB1 ILE 243 HD13 0.07 0.02 -0.15 -0.04 0.88 0.77 3znbB1 GLU 244 H -0.04 0.30 -0.49 -0.55 8.60 7.83 3znbB1 GLU 244 HA -0.05 0.07 0.63 -0.75 4.29 4.19 3znbB1 GLU 244 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 3znbB1 GLU 244 HB3 -0.03 0.07 0.18 -0.04 1.99 2.17 3znbB1 GLU 244 HG2 -0.04 -0.05 -0.20 -0.04 2.34 2.01 3znbB1 GLU 244 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 3znbB1 SER 245 H -0.11 0.82 0.12 -0.55 8.46 8.74 3znbB1 SER 245 HA -0.07 -0.04 0.31 -0.75 4.49 3.93 3znbB1 SER 245 HB2 -0.09 -0.09 0.11 -0.04 3.95 3.84 3znbB1 SER 245 HB3 -0.09 0.12 0.21 -0.04 3.93 4.13 3znbB1 THR 246 H -0.26 0.47 -0.47 -0.55 8.28 7.47 3znbB1 THR 246 HA -0.12 0.16 1.06 -0.75 4.39 4.73 3znbB1 THR 246 HB -0.13 -0.08 0.16 -0.04 4.32 4.22 3znbB1 THR 246 HG23 -0.37 -0.00 -0.08 -0.04 1.22 0.72 3znbB1 SER 247 H -0.08 0.56 -0.31 -0.55 8.46 8.08 3znbB1 SER 247 HA -0.03 0.08 0.96 -0.75 4.49 4.74 3znbB1 SER 247 HB2 -0.03 0.17 0.28 -0.04 3.95 4.33 3znbB1 SER 247 HB3 -0.02 -0.12 0.15 -0.04 3.93 3.90 3znbB1 LYS 248 H -0.03 0.23 -0.22 -0.55 8.42 7.84 3znbB1 LYS 248 HA -0.02 0.26 0.91 -0.75 4.32 4.72