============================================================================= 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 21 0.840 52.919 56.430 26.049 -99.200 -91.000 TYR 23 0.840 42.765 55.351 22.947 -99.200 -91.000 HIS 44 0.900 55.634 65.791 34.966 -99.200 -91.000 TRP 64 1.040 47.582 52.570 32.304 -99.200 -91.000 TRP6 64 1.020 49.056 53.518 30.708 -99.200 -91.000 HIS 70 0.900 54.025 58.564 37.375 -99.200 -91.000 PHE 76 1.000 38.284 64.619 22.848 -99.200 -91.000 HIS 80 0.900 35.266 60.574 12.508 -99.200 -91.000 TRP 81 1.040 29.527 63.118 12.545 -99.200 -91.000 TRP6 81 1.020 27.738 61.625 12.968 -99.200 -91.000 HIS 82 0.900 30.801 58.451 12.163 -99.200 -91.000 TYR 91 0.840 36.121 60.708 32.754 -99.200 -91.000 TYR 100 0.840 41.472 73.849 22.522 -99.200 -91.000 HIS 119 0.900 37.832 76.407 24.101 -99.200 -91.000 PHE 121 1.000 40.212 73.277 13.799 -99.200 -91.000 TYR 137 0.840 47.578 71.300 9.377 -99.200 -91.000 TYR 138 0.840 37.413 69.929 5.820 -99.200 -91.000 HIS 143 0.900 34.857 57.547 8.798 -99.200 -91.000 TRP 151 1.040 52.821 67.367 11.127 -99.200 -91.000 TRP6 151 1.020 53.820 65.264 10.636 -99.200 -91.000 PHE 159 1.000 44.005 59.596 15.762 -99.200 -91.000 TRP 183 1.040 38.608 58.736 2.096 -99.200 -91.000 TRP6 183 1.020 37.113 57.100 2.968 -99.200 -91.000 PHE 194 1.000 50.268 66.490 7.552 -99.200 -91.000 TYR 199 0.840 56.218 54.580 14.557 -99.200 -91.000 HIS 204 0.900 37.662 52.147 13.678 -99.200 -91.000 TYR 207 0.840 51.993 51.485 15.481 -99.200 -91.000 HIS 215 0.900 45.908 48.898 1.776 -99.200 -91.000 TYR 223 0.840 32.289 52.235 -2.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znbB1 ALA 18 HA 0.12 -0.08 0.24 -0.75 4.34 3.87 1znbB1 ALA 18 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 1znbB1 GLN 19 H 0.04 0.13 0.12 -0.55 8.47 8.22 1znbB1 GLN 19 HA 0.03 0.08 0.65 -0.75 4.36 4.37 1znbB1 GLN 19 HB2 -0.00 0.03 0.10 -0.04 2.15 2.23 1znbB1 GLN 19 HB3 0.02 -0.03 0.14 -0.04 2.02 2.12 1znbB1 GLN 19 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.34 1znbB1 GLN 19 HG3 -0.04 0.07 -0.04 -0.04 2.39 2.34 1znbB1 GLN 19 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.86 1znbB1 GLN 19 HE22 0.00 0.01 -0.12 -0.04 7.69 7.54 1znbB1 LYS 20 H 0.03 0.10 0.17 -0.55 8.42 8.17 1znbB1 LYS 20 HA 0.02 0.10 0.65 -0.75 4.32 4.34 1znbB1 SER 21 H 0.01 0.08 0.13 -0.55 8.46 8.14 1znbB1 SER 21 HA 0.01 0.17 0.40 -0.75 4.49 4.31 1znbB1 SER 21 HB2 -0.01 -0.03 -0.05 -0.04 3.95 3.82 1znbB1 SER 21 HB3 -0.03 -0.03 -0.18 -0.04 3.93 3.66 1znbB1 VAL 22 H -0.04 0.67 0.36 -0.55 8.24 8.69 1znbB1 VAL 22 HA 0.01 0.10 0.70 -0.75 4.13 4.19 1znbB1 VAL 22 HB -0.07 -0.03 0.18 -0.04 2.12 2.16 1znbB1 VAL 22 HG13 0.15 0.02 -0.09 -0.04 0.97 1.01 1znbB1 VAL 22 HG23 0.12 0.03 -0.01 -0.04 0.95 1.04 1znbB1 LYS 23 H -0.03 0.17 0.13 -0.55 8.42 8.13 1znbB1 LYS 23 HA -0.12 0.05 0.79 -0.75 4.32 4.29 1znbB1 ILE 24 H -0.24 0.56 0.42 -0.55 8.25 8.43 1znbB1 ILE 24 HA -0.38 0.15 0.73 -0.75 4.18 3.93 1znbB1 ILE 24 HB -0.36 -0.02 -0.06 -0.04 1.89 1.41 1znbB1 ILE 24 HG12 -2.13 0.04 -0.13 -0.04 1.49 -0.77 1znbB1 ILE 24 HG13 -0.80 0.03 -0.18 -0.04 1.21 0.21 1znbB1 ILE 24 HG23 -0.21 -0.03 -0.20 -0.04 0.93 0.45 1znbB1 ILE 24 HD13 -0.82 -0.01 -0.17 -0.04 0.88 -0.16 1znbB1 SER 25 H -0.12 0.55 0.32 -0.55 8.46 8.66 1znbB1 SER 25 HA -0.04 0.18 0.54 -0.75 4.49 4.42 1znbB1 SER 25 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 1znbB1 SER 25 HB3 -0.06 0.15 -0.30 -0.04 3.93 3.67 1znbB1 ASP 26 H -0.03 0.17 0.14 -0.55 8.40 8.14 1znbB1 ASP 26 HA -0.02 0.13 0.42 -0.75 4.63 4.39 1znbB1 ASP 26 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.74 1znbB1 ASP 26 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 1znbB1 ASP 27 H -0.04 -0.02 -0.22 -0.55 8.40 7.58 1znbB1 ASP 27 HA -0.02 0.35 1.07 -0.75 4.63 5.27 1znbB1 ASP 27 HB2 -0.01 0.09 0.33 -0.04 2.71 3.08 1znbB1 ASP 27 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 1znbB1 ILE 28 H -0.07 0.28 -0.15 -0.55 8.25 7.76 1znbB1 ILE 28 HA -0.03 0.39 1.19 -0.75 4.18 4.97 1znbB1 ILE 28 HB -0.16 -0.11 0.04 -0.04 1.89 1.62 1znbB1 ILE 28 HG12 -0.07 0.06 -0.04 -0.04 1.49 1.40 1znbB1 ILE 28 HG13 -0.07 -0.19 -0.40 -0.04 1.21 0.50 1znbB1 ILE 28 HG23 -0.18 0.02 -0.12 -0.04 0.93 0.62 1znbB1 ILE 28 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.65 1znbB1 SER 29 H -0.04 0.73 0.40 -0.55 8.46 9.00 1znbB1 SER 29 HA -0.19 0.11 0.95 -0.75 4.49 4.60 1znbB1 SER 29 HB2 -0.07 0.02 -0.04 -0.04 3.95 3.82 1znbB1 SER 29 HB3 -0.07 0.02 -0.06 -0.04 3.93 3.78 1znbB1 ILE 30 H -0.20 0.66 0.33 -0.55 8.25 8.50 1znbB1 ILE 30 HA -0.04 0.21 1.01 -0.75 4.18 4.61 1znbB1 ILE 30 HB -0.41 -0.05 -0.24 -0.04 1.89 1.15 1znbB1 ILE 30 HG12 0.13 0.02 -0.23 -0.04 1.49 1.37 1znbB1 ILE 30 HG13 0.06 0.06 -0.27 -0.04 1.21 1.01 1znbB1 ILE 30 HG23 -0.79 0.03 -0.08 -0.04 0.93 0.05 1znbB1 ILE 30 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.57 1znbB1 THR 31 H 0.01 0.74 0.33 -0.55 8.28 8.82 1znbB1 THR 31 HA 0.04 0.19 0.87 -0.75 4.39 4.73 1znbB1 THR 31 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 1znbB1 THR 31 HG23 0.01 0.07 -0.18 -0.04 1.22 1.09 1znbB1 GLN 32 H 0.02 0.16 0.11 -0.55 8.47 8.22 1znbB1 GLN 32 HA -0.56 0.08 0.73 -0.75 4.36 3.86 1znbB1 GLN 32 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.14 1znbB1 GLN 32 HB3 -0.10 -0.03 0.09 -0.04 2.02 1.94 1znbB1 GLN 32 HG2 -0.29 -0.09 -0.08 -0.04 2.40 1.90 1znbB1 GLN 32 HG3 -0.93 0.08 0.13 -0.04 2.39 1.62 1znbB1 GLN 32 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1znbB1 GLN 32 HE22 -0.22 0.22 0.06 -0.04 7.69 7.72 1znbB1 LEU 33 H -0.41 0.84 0.52 -0.55 8.37 8.77 1znbB1 LEU 33 HA -0.33 0.20 1.04 -0.75 4.35 4.50 1znbB1 LEU 33 HB2 -0.25 -0.00 -0.08 -0.04 1.64 1.27 1znbB1 LEU 33 HB3 -0.24 -0.03 -0.01 -0.04 1.64 1.31 1znbB1 LEU 33 HG -0.45 0.01 -0.25 -0.04 1.64 0.91 1znbB1 LEU 33 HD13 -0.46 -0.02 -0.15 -0.04 0.93 0.26 1znbB1 LEU 33 HD23 -1.23 0.05 -0.09 -0.04 0.89 -0.42 1znbB1 SER 34 H -0.26 0.43 0.40 -0.55 8.46 8.48 1znbB1 SER 34 HA -0.04 0.16 0.43 -0.75 4.49 4.28 1znbB1 SER 34 HB2 -0.04 0.02 0.24 -0.04 3.95 4.14 1znbB1 SER 34 HB3 -0.02 0.20 -0.08 -0.04 3.93 3.99 1znbB1 ASP 35 H -0.05 0.20 0.18 -0.55 8.40 8.18 1znbB1 ASP 35 HA -0.06 0.12 0.41 -0.75 4.63 4.35 1znbB1 ASP 35 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.75 1znbB1 ASP 35 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 1znbB1 LYS 36 H -0.07 -0.03 -0.20 -0.55 8.42 7.57 1znbB1 LYS 36 HA 0.03 0.30 1.02 -0.75 4.32 4.92 1znbB1 LYS 36 HB2 -0.05 -0.08 0.04 -0.04 1.87 1.74 1znbB1 LYS 36 HB3 -0.01 0.11 0.25 -0.04 1.79 2.09 1znbB1 LYS 36 HG2 -0.02 0.10 0.03 -0.04 1.46 1.54 1znbB1 LYS 36 HG3 -0.03 -0.12 -0.09 -0.04 1.46 1.17 1znbB1 LYS 36 HD2 -0.05 -0.06 -0.00 -0.04 1.69 1.54 1znbB1 LYS 36 HD3 -0.03 0.10 0.10 -0.04 1.68 1.81 1znbB1 LYS 36 HE2 -0.04 -0.02 0.05 -0.04 2.99 2.95 1znbB1 LYS 36 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1znbB1 VAL 37 H -0.17 0.12 -0.13 -0.55 8.24 7.52 1znbB1 VAL 37 HA 0.01 0.35 1.20 -0.75 4.13 4.94 1znbB1 VAL 37 HB -0.12 -0.08 0.02 -0.04 2.12 1.90 1znbB1 VAL 37 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.68 1znbB1 VAL 37 HG23 -0.08 -0.02 -0.20 -0.04 0.95 0.61 1znbB1 TYR 38 H 0.13 0.74 0.45 -0.55 8.29 9.06 1znbB1 TYR 38 HA -0.08 0.20 1.01 -0.75 4.56 4.93 1znbB1 TYR 38 HB2 0.05 -0.05 0.03 -0.04 3.06 3.05 1znbB1 TYR 38 HB3 0.01 -0.00 -0.05 -0.04 2.98 2.90 1znbB1 TYR 38 HD2 0.05 0.02 -0.33 -0.04 7.15 6.85 1znbB1 TYR 38 HE2 0.08 0.03 -0.16 -0.04 6.85 6.76 1znbB1 THR 39 H -0.03 0.63 0.33 -0.55 8.28 8.66 1znbB1 THR 39 HA -0.18 0.23 0.97 -0.75 4.39 4.66 1znbB1 THR 39 HB -0.27 -0.04 0.01 -0.04 4.32 3.97 1znbB1 THR 39 HG23 -0.30 -0.01 0.01 -0.04 1.22 0.89 1znbB1 TYR 40 H -0.40 0.41 0.21 -0.55 8.29 7.95 1znbB1 TYR 40 HA -0.09 0.19 1.19 -0.75 4.56 5.10 1znbB1 TYR 40 HB2 -0.14 0.09 0.07 -0.04 3.06 3.05 1znbB1 TYR 40 HB3 -0.11 -0.07 -0.10 -0.04 2.98 2.66 1znbB1 TYR 40 HD2 -0.06 -0.02 -0.42 -0.04 7.15 6.60 1znbB1 TYR 40 HE2 -0.02 0.05 -0.21 -0.04 6.85 6.63 1znbB1 VAL 41 H 0.09 0.66 0.35 -0.55 8.24 8.79 1znbB1 VAL 41 HA -0.04 0.37 0.93 -0.75 4.13 4.64 1znbB1 VAL 41 HB 0.01 -0.08 0.08 -0.04 2.12 2.08 1znbB1 VAL 41 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1znbB1 VAL 41 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 1znbB1 SER 42 H 0.13 0.64 0.36 -0.55 8.46 9.05 1znbB1 SER 42 HA 0.04 0.32 1.19 -0.75 4.49 5.29 1znbB1 SER 42 HB2 0.03 -0.02 0.08 -0.04 3.95 3.99 1znbB1 SER 42 HB3 0.07 -0.01 0.03 -0.04 3.93 3.98 1znbB1 LEU 43 H 0.01 0.77 0.37 -0.55 8.37 8.97 1znbB1 LEU 43 HA 0.04 0.28 0.88 -0.75 4.35 4.79 1znbB1 LEU 43 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 1znbB1 LEU 43 HB3 0.01 -0.03 -0.19 -0.04 1.64 1.39 1znbB1 LEU 43 HG 0.02 -0.07 -0.34 -0.04 1.64 1.21 1znbB1 LEU 43 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 1znbB1 LEU 43 HD23 0.02 0.00 -0.28 -0.04 0.89 0.59 1znbB1 ALA 44 H 0.02 0.65 0.24 -0.55 8.40 8.78 1znbB1 ALA 44 HA 0.01 0.05 0.71 -0.75 4.34 4.35 1znbB1 ALA 44 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1znbB1 GLU 45 H 0.00 0.10 0.14 -0.55 8.60 8.29 1znbB1 GLU 45 HA 0.00 0.12 0.54 -0.75 4.29 4.20 1znbB1 GLU 45 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1znbB1 GLU 45 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 1znbB1 GLU 45 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 1znbB1 GLU 45 HG3 0.00 0.10 -0.41 -0.04 2.34 1.99 1znbB1 ILE 46 H -0.00 0.63 0.20 -0.55 8.25 8.52 1znbB1 ILE 46 HA -0.00 0.15 0.90 -0.75 4.18 4.48 1znbB1 ILE 46 HB -0.01 0.01 0.17 -0.04 1.89 2.02 1znbB1 ILE 46 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.40 1znbB1 ILE 46 HG13 -0.00 0.10 -0.01 -0.04 1.21 1.26 1znbB1 ILE 46 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1znbB1 ILE 46 HD13 -0.02 -0.02 0.00 -0.04 0.88 0.80 1znbB1 GLU 47 H -0.00 0.19 -0.04 -0.55 8.60 8.20 1znbB1 GLU 47 HA 0.00 0.21 0.46 -0.75 4.29 4.20 1znbB1 GLY 50 HA2 -0.00 0.06 0.23 -0.51 4.01 3.78 1znbB1 GLY 50 HA3 -0.00 -0.05 -0.09 -0.51 4.01 3.36 1znbB1 MET 51 H 0.00 0.18 0.07 -0.55 8.47 8.17 1znbB1 MET 51 HA 0.00 0.02 0.30 -0.75 4.52 4.09 1znbB1 MET 51 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 1znbB1 MET 51 HB3 0.00 0.00 -0.11 -0.04 2.03 1.88 1znbB1 MET 51 HG2 0.00 0.00 -0.00 -0.04 2.63 2.59 1znbB1 MET 51 HG3 -0.00 0.03 -0.02 -0.04 2.56 2.53 1znbB1 MET 51 HE3 -0.00 0.02 -0.14 -0.04 2.10 1.94 1znbB1 VAL 52 H 0.01 0.67 0.27 -0.55 8.24 8.64 1znbB1 VAL 52 HA 0.01 0.16 0.78 -0.75 4.13 4.32 1znbB1 VAL 52 HB 0.01 0.00 0.14 -0.04 2.12 2.23 1znbB1 VAL 52 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.85 1znbB1 VAL 52 HG23 -0.02 0.09 -0.13 -0.04 0.95 0.85 1znbB1 PRO 53 HA 0.07 0.32 0.93 -0.51 4.44 5.25 1znbB1 PRO 53 HB2 0.06 0.02 -0.05 -0.04 2.28 2.27 1znbB1 PRO 53 HB3 0.04 0.01 -0.02 -0.04 2.02 2.01 1znbB1 PRO 53 HG2 0.09 -0.05 0.10 -0.04 2.03 2.14 1znbB1 PRO 53 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1znbB1 PRO 53 HD2 0.02 0.05 0.25 -0.04 3.68 3.97 1znbB1 PRO 53 HD3 0.02 0.22 0.17 -0.04 3.65 4.03 1znbB1 SER 54 H 0.08 0.58 0.46 -0.55 8.46 9.03 1znbB1 SER 54 HA 0.06 0.19 0.89 -0.75 4.49 4.87 1znbB1 SER 54 HB2 -0.05 0.09 0.22 -0.04 3.95 4.17 1znbB1 SER 54 HB3 0.23 -0.04 -0.06 -0.04 3.93 4.02 1znbB1 ASN 55 H -0.20 0.59 0.38 -0.55 8.53 8.76 1znbB1 ASN 55 HA -0.38 0.29 1.05 -0.75 4.76 4.97 1znbB1 ASN 55 HB2 -0.04 0.07 -0.03 -0.04 2.88 2.83 1znbB1 ASN 55 HB3 -0.23 -0.01 0.00 -0.04 2.79 2.52 1znbB1 ASN 55 HD21 0.03 0.34 -0.25 -0.04 7.03 7.11 1znbB1 ASN 55 HD22 0.04 0.38 -0.46 -0.04 7.74 7.65 1znbB1 GLY 56 H -1.05 0.42 0.37 -0.55 8.43 7.62 1znbB1 GLY 56 HA2 -0.59 0.15 0.79 -0.51 4.01 3.85 1znbB1 GLY 56 HA3 -0.54 0.11 0.29 -0.51 4.01 3.36 1znbB1 MET 57 H -0.24 0.51 0.40 -0.55 8.47 8.59 1znbB1 MET 57 HA -0.20 0.25 1.22 -0.75 4.52 5.03 1znbB1 MET 57 HB2 -0.14 -0.10 -0.01 -0.04 2.15 1.86 1znbB1 MET 57 HB3 -0.13 0.08 0.05 -0.04 2.03 1.98 1znbB1 MET 57 HG2 -1.32 -0.03 -0.08 -0.04 2.63 1.16 1znbB1 MET 57 HG3 -0.25 -0.03 -0.06 -0.04 2.56 2.18 1znbB1 MET 57 HE3 -0.15 0.02 -0.14 -0.04 2.10 1.80 1znbB1 ILE 58 H 0.07 0.64 0.26 -0.55 8.25 8.67 1znbB1 ILE 58 HA 0.11 0.27 0.97 -0.75 4.18 4.77 1znbB1 ILE 58 HB 0.19 -0.09 0.03 -0.04 1.89 1.97 1znbB1 ILE 58 HG12 0.20 -0.07 -0.41 -0.04 1.49 1.17 1znbB1 ILE 58 HG13 0.09 -0.01 -0.17 -0.04 1.21 1.08 1znbB1 ILE 58 HG23 0.07 0.00 -0.23 -0.04 0.93 0.74 1znbB1 ILE 58 HD13 0.08 0.03 -0.04 -0.04 0.88 0.91 1znbB1 VAL 59 H 0.07 0.63 0.31 -0.55 8.24 8.70 1znbB1 VAL 59 HA 0.06 0.26 1.15 -0.75 4.13 4.85 1znbB1 VAL 59 HB 0.02 -0.08 0.12 -0.04 2.12 2.13 1znbB1 VAL 59 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1znbB1 VAL 59 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 1znbB1 ILE 60 H 0.06 0.89 0.37 -0.55 8.25 9.02 1znbB1 ILE 60 HA 0.04 0.32 1.25 -0.75 4.18 5.03 1znbB1 ILE 60 HB 0.10 0.02 0.03 -0.04 1.89 2.00 1znbB1 ILE 60 HG12 0.06 0.01 -0.38 -0.04 1.49 1.13 1znbB1 ILE 60 HG13 0.14 -0.07 -0.49 -0.04 1.21 0.75 1znbB1 ILE 60 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.62 1znbB1 ILE 60 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 1znbB1 ASN 61 H 0.00 0.82 0.29 -0.55 8.53 9.09 1znbB1 ASN 61 HA -0.04 0.08 0.84 -0.75 4.76 4.88 1znbB1 ASN 61 HB2 -0.03 -0.03 -0.17 -0.04 2.88 2.60 1znbB1 ASN 61 HB3 -0.02 0.09 0.02 -0.04 2.79 2.84 1znbB1 ASN 61 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.96 1znbB1 ASN 61 HD22 -0.03 0.30 -0.05 -0.04 7.74 7.93 1znbB1 ASN 62 H -0.12 0.15 0.15 -0.55 8.53 8.16 1znbB1 ASN 62 HA -0.28 0.02 0.37 -0.75 4.76 4.12 1znbB1 ASN 62 HB2 -0.03 0.13 -0.15 -0.04 2.88 2.79 1znbB1 ASN 62 HB3 -0.03 0.00 0.22 -0.04 2.79 2.94 1znbB1 ASN 62 HD21 -0.03 -0.02 0.05 -0.04 7.03 6.99 1znbB1 ASN 62 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 1znbB1 HIS 63 H -0.29 0.05 -0.18 -0.55 8.41 7.45 1znbB1 HIS 63 HA 0.02 0.10 0.24 -0.75 4.63 4.23 1znbB1 HIS 63 HB2 0.01 0.11 0.23 -0.04 3.26 3.57 1znbB1 HIS 63 HB3 0.01 0.07 0.30 -0.04 3.20 3.54 1znbB1 HIS 63 HD2 0.00 0.02 -0.12 -0.04 6.97 6.82 1znbB1 HIS 63 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1znbB1 GLN 64 H 0.01 0.39 -0.29 -0.55 8.47 8.04 1znbB1 GLN 64 HA 0.05 0.23 0.96 -0.75 4.36 4.85 1znbB1 GLN 64 HB2 0.02 0.21 0.06 -0.04 2.15 2.41 1znbB1 GLN 64 HB3 0.03 -0.09 -0.00 -0.04 2.02 1.91 1znbB1 GLN 64 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 1znbB1 GLN 64 HG3 0.06 0.07 -0.38 -0.04 2.39 2.10 1znbB1 GLN 64 HE21 0.02 -0.12 0.03 -0.04 6.97 6.86 1znbB1 GLN 64 HE22 0.05 0.45 0.06 -0.04 7.69 8.21 1znbB1 ALA 65 H 0.05 0.68 0.19 -0.55 8.40 8.76 1znbB1 ALA 65 HA 0.04 0.43 1.10 -0.75 4.34 5.16 1znbB1 ALA 65 HB3 0.05 -0.02 -0.28 -0.04 1.41 1.12 1znbB1 ALA 66 H 0.06 0.59 0.33 -0.55 8.40 8.84 1znbB1 ALA 66 HA 0.10 0.26 0.99 -0.75 4.34 4.94 1znbB1 ALA 66 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 1znbB1 LEU 67 H 0.19 0.66 0.33 -0.55 8.37 9.00 1znbB1 LEU 67 HA 0.16 0.31 0.94 -0.75 4.35 5.00 1znbB1 LEU 67 HB2 0.16 -0.03 0.03 -0.04 1.64 1.76 1znbB1 LEU 67 HB3 0.33 -0.02 0.13 -0.04 1.64 2.03 1znbB1 LEU 67 HG 0.42 0.03 -0.41 -0.04 1.64 1.64 1znbB1 LEU 67 HD13 0.16 0.05 -0.01 -0.04 0.93 1.10 1znbB1 LEU 67 HD23 0.09 -0.05 -0.12 -0.04 0.89 0.77 1znbB1 LEU 68 H 0.11 0.56 0.16 -0.55 8.37 8.66 1znbB1 LEU 68 HA -0.01 0.25 0.96 -0.75 4.35 4.80 1znbB1 LEU 68 HB2 -0.06 -0.12 0.23 -0.04 1.64 1.65 1znbB1 LEU 68 HB3 0.27 0.03 0.07 -0.04 1.64 1.97 1znbB1 LEU 68 HG 0.03 0.03 -0.24 -0.04 1.64 1.41 1znbB1 LEU 68 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.87 1znbB1 LEU 68 HD23 0.03 0.01 -0.28 -0.04 0.89 0.61 1znbB1 ASP 69 H 0.03 0.27 0.07 -0.55 8.40 8.23 1znbB1 ASP 69 HA 0.35 0.00 0.52 -0.75 4.63 4.75 1znbB1 ASP 69 HB2 0.23 0.28 0.45 -0.04 2.71 3.63 1znbB1 ASP 69 HB3 0.22 0.24 0.14 -0.04 2.70 3.27 1znbB1 THR 70 H 0.32 0.51 0.09 -0.55 8.28 8.65 1znbB1 THR 70 HA 0.18 0.20 0.67 -0.75 4.39 4.68 1znbB1 THR 70 HB -0.01 0.01 -0.01 -0.04 4.32 4.27 1znbB1 THR 70 HG23 -0.28 -0.01 -0.27 -0.04 1.22 0.62 1znbB1 PRO 71 HA 0.14 0.17 0.38 -0.51 4.44 4.62 1znbB1 PRO 71 HB2 -0.03 -0.08 -0.14 -0.04 2.28 1.99 1znbB1 PRO 71 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.98 1znbB1 PRO 71 HG2 -0.17 0.07 -0.39 -0.04 2.03 1.50 1znbB1 PRO 71 HG3 -0.15 0.11 -0.11 -0.04 2.03 1.84 1znbB1 PRO 71 HD2 -0.06 0.03 0.08 -0.04 3.68 3.68 1znbB1 PRO 71 HD3 -0.10 0.28 -0.05 -0.04 3.65 3.73 1znbB1 ILE 72 H 0.05 0.15 0.01 -0.55 8.25 7.91 1znbB1 ILE 72 HA 0.04 0.31 0.31 -0.75 4.18 4.08 1znbB1 ILE 72 HB 0.04 0.02 0.04 -0.04 1.89 1.95 1znbB1 ILE 72 HG12 0.02 0.06 -0.04 -0.04 1.49 1.49 1znbB1 ILE 72 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 1znbB1 ILE 72 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 1znbB1 ILE 72 HD13 0.05 0.01 -0.28 -0.04 0.88 0.63 1znbB1 ASN 73 H -0.00 0.04 -0.42 -0.55 8.53 7.60 1znbB1 ASN 73 HA 0.00 0.45 0.72 -0.75 4.76 5.18 1znbB1 ASN 73 HB2 -0.01 -0.08 0.11 -0.04 2.88 2.86 1znbB1 ASN 73 HB3 -0.00 0.18 -0.16 -0.04 2.79 2.76 1znbB1 ASN 73 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 1znbB1 ASN 73 HD22 -0.01 0.14 -0.09 -0.04 7.74 7.74 1znbB1 ASP 74 H -0.01 0.27 0.16 -0.55 8.40 8.27 1znbB1 ASP 74 HA -0.03 0.08 0.44 -0.75 4.63 4.36 1znbB1 ASP 74 HB2 -0.02 0.02 0.15 -0.04 2.71 2.83 1znbB1 ASP 74 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.68 1znbB1 ALA 75 H -0.07 0.11 -0.11 -0.55 8.40 7.79 1znbB1 ALA 75 HA -0.15 0.14 0.39 -0.75 4.34 3.97 1znbB1 ALA 75 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1znbB1 GLN 76 H -0.08 0.09 -0.17 -0.55 8.47 7.77 1znbB1 GLN 76 HA -0.10 0.07 0.39 -0.75 4.36 3.96 1znbB1 GLN 76 HB2 -0.06 -0.04 -0.00 -0.04 2.15 2.01 1znbB1 GLN 76 HB3 -0.08 0.06 -0.04 -0.04 2.02 1.93 1znbB1 GLN 76 HG2 -0.05 0.02 -0.01 -0.04 2.40 2.31 1znbB1 GLN 76 HG3 -0.04 -0.06 0.00 -0.04 2.39 2.26 1znbB1 GLN 76 HE21 -0.00 0.34 0.04 -0.04 6.97 7.30 1znbB1 GLN 76 HE22 -0.03 -0.13 -0.02 -0.04 7.69 7.47 1znbB1 THR 77 H -0.12 0.34 -0.33 -0.55 8.28 7.62 1znbB1 THR 77 HA -0.13 0.05 0.40 -0.75 4.39 3.96 1znbB1 THR 77 HB -0.11 0.08 0.14 -0.04 4.32 4.38 1znbB1 THR 77 HG23 0.09 0.02 -0.12 -0.04 1.22 1.16 1znbB1 GLU 78 H -0.46 0.59 -0.12 -0.55 8.60 8.06 1znbB1 GLU 78 HA -0.69 0.04 0.44 -0.75 4.29 3.33 1znbB1 GLU 78 HB2 -1.28 0.01 0.11 -0.04 2.09 0.88 1znbB1 GLU 78 HB3 -0.40 0.08 0.14 -0.04 1.99 1.77 1znbB1 GLU 78 HG2 -0.17 -0.01 -0.20 -0.04 2.34 1.92 1znbB1 GLU 78 HG3 -0.23 -0.00 0.03 -0.04 2.34 2.09 1znbB1 THR 79 H -0.18 0.48 -0.11 -0.55 8.28 7.93 1znbB1 THR 79 HA -0.04 0.03 0.43 -0.75 4.39 4.06 1znbB1 THR 79 HB -0.10 0.05 0.13 -0.04 4.32 4.36 1znbB1 THR 79 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.00 1znbB1 LEU 80 H -0.12 0.58 -0.18 -0.55 8.37 8.09 1znbB1 LEU 80 HA -0.06 0.00 0.33 -0.75 4.35 3.87 1znbB1 LEU 80 HB2 -0.28 -0.03 0.05 -0.04 1.64 1.34 1znbB1 LEU 80 HB3 -0.18 0.12 0.14 -0.04 1.64 1.68 1znbB1 LEU 80 HG -0.14 0.02 -0.34 -0.04 1.64 1.14 1znbB1 LEU 80 HD13 -0.23 -0.02 -0.09 -0.04 0.93 0.54 1znbB1 LEU 80 HD23 -0.84 -0.01 -0.12 -0.04 0.89 -0.12 1znbB1 VAL 81 H -0.02 0.71 -0.04 -0.55 8.24 8.34 1znbB1 VAL 81 HA 0.06 0.00 0.47 -0.75 4.13 3.92 1znbB1 VAL 81 HB 0.19 0.06 0.13 -0.04 2.12 2.47 1znbB1 VAL 81 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.93 1znbB1 VAL 81 HG23 0.14 0.01 -0.00 -0.04 0.95 1.06 1znbB1 ASN 82 H 0.04 0.65 -0.16 -0.55 8.53 8.51 1znbB1 ASN 82 HA 0.03 0.03 0.48 -0.75 4.76 4.55 1znbB1 ASN 82 HB2 0.02 0.11 0.19 -0.04 2.88 3.15 1znbB1 ASN 82 HB3 0.02 -0.05 0.06 -0.04 2.79 2.77 1znbB1 ASN 82 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.96 1znbB1 ASN 82 HD22 -0.00 -0.04 -0.03 -0.04 7.74 7.63 1znbB1 TRP 83 H 0.20 0.55 -0.19 -0.55 7.97 7.97 1znbB1 TRP 83 HA -0.08 -0.01 0.39 -0.75 4.62 4.17 1znbB1 TRP 83 HB2 -0.08 0.07 0.11 -0.04 3.23 3.29 1znbB1 TRP 83 HB3 -0.10 0.12 0.13 -0.04 3.23 3.33 1znbB1 TRP 83 HD1 -0.06 0.04 0.05 -0.04 7.22 7.21 1znbB1 TRP 83 HE1 -0.05 0.05 -0.03 -0.04 10.20 10.13 1znbB1 TRP 83 HE3 -0.16 0.08 -0.26 -0.04 7.59 7.21 1znbB1 TRP 83 HZ2 -0.07 0.03 -0.10 -0.04 7.44 7.26 1znbB1 TRP 83 HZ3 -0.39 0.00 -0.17 -0.04 7.13 6.53 1znbB1 TRP 83 HH2 -0.22 0.02 -0.15 -0.04 7.19 6.80 1znbB1 VAL 84 H 0.17 0.52 -0.16 -0.55 8.24 8.22 1znbB1 VAL 84 HA -0.21 -0.04 0.31 -0.75 4.13 3.44 1znbB1 VAL 84 HB 0.04 0.17 0.09 -0.04 2.12 2.38 1znbB1 VAL 84 HG13 -0.02 0.05 -0.28 -0.04 0.97 0.68 1znbB1 VAL 84 HG23 0.15 0.03 -0.05 -0.04 0.95 1.05 1znbB1 ALA 85 H -0.08 0.33 -0.38 -0.55 8.40 7.73 1znbB1 ALA 85 HA -0.09 0.13 0.53 -0.75 4.34 4.16 1znbB1 ALA 85 HB3 -0.04 0.03 0.13 -0.04 1.41 1.50 1znbB1 ASP 86 H -0.21 0.56 0.07 -0.55 8.40 8.27 1znbB1 ASP 86 HA -0.15 0.03 0.29 -0.75 4.63 4.05 1znbB1 ASP 86 HB2 -0.25 -0.02 0.16 -0.04 2.71 2.55 1znbB1 ASP 86 HB3 -0.16 -0.04 0.01 -0.04 2.70 2.48 1znbB1 SER 87 H -0.84 0.73 0.14 -0.55 8.46 7.95 1znbB1 SER 87 HA -0.58 0.13 0.73 -0.75 4.49 4.02 1znbB1 SER 87 HB2 -2.49 0.03 0.01 -0.04 3.95 1.45 1znbB1 SER 87 HB3 -0.80 -0.04 -0.00 -0.04 3.93 3.05 1znbB1 LEU 88 H -0.76 0.25 -0.09 -0.55 8.37 7.22 1znbB1 LEU 88 HA -0.37 0.17 0.89 -0.75 4.35 4.29 1znbB1 LEU 88 HB2 -0.29 0.20 0.11 -0.04 1.64 1.61 1znbB1 LEU 88 HB3 -0.18 -0.06 0.04 -0.04 1.64 1.40 1znbB1 LEU 88 HG -0.81 -0.05 -0.11 -0.04 1.64 0.63 1znbB1 LEU 88 HD13 -0.48 -0.02 -0.13 -0.04 0.93 0.25 1znbB1 LEU 88 HD23 -0.29 0.02 -0.23 -0.04 0.89 0.36 1znbB1 HIS 89 H -0.64 0.19 -0.45 -0.55 8.41 6.97 1znbB1 HIS 89 HA -0.10 0.29 0.34 -0.75 4.63 4.41 1znbB1 HIS 89 HB2 -0.01 0.02 0.17 -0.04 3.26 3.40 1znbB1 HIS 89 HB3 -0.09 -0.09 0.15 -0.04 3.20 3.12 1znbB1 HIS 89 HD2 -0.10 -0.02 0.04 -0.04 6.97 6.83 1znbB1 HIS 89 HE1 -0.08 -0.07 -0.03 -0.04 7.75 7.53 1znbB1 ALA 90 H -0.09 0.46 -0.02 -0.55 8.40 8.21 1znbB1 ALA 90 HA 0.09 0.25 0.78 -0.75 4.34 4.70 1znbB1 ALA 90 HB3 0.02 -0.02 -0.45 -0.04 1.41 0.92 1znbB1 LYS 91 H 0.05 0.68 0.17 -0.55 8.42 8.76 1znbB1 LYS 91 HA 0.02 0.10 0.75 -0.75 4.32 4.43 1znbB1 LYS 91 HB2 0.02 0.01 0.05 -0.04 1.87 1.90 1znbB1 LYS 91 HB3 0.04 0.06 0.20 -0.04 1.79 2.04 1znbB1 LYS 91 HG2 0.03 0.01 -0.51 -0.04 1.46 0.95 1znbB1 LYS 91 HG3 0.02 -0.00 -0.06 -0.04 1.46 1.37 1znbB1 LYS 91 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1znbB1 LYS 91 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 1znbB1 LYS 91 HE2 0.02 0.01 -0.07 -0.04 2.99 2.90 1znbB1 LYS 91 HE3 0.01 0.06 -0.03 -0.04 2.99 2.98 1znbB1 VAL 92 H 0.03 0.18 0.07 -0.55 8.24 7.98 1znbB1 VAL 92 HA 0.06 0.08 0.51 -0.75 4.13 4.02 1znbB1 VAL 92 HB 0.05 -0.00 0.11 -0.04 2.12 2.24 1znbB1 VAL 92 HG13 0.10 -0.01 -0.16 -0.04 0.97 0.86 1znbB1 VAL 92 HG23 0.06 0.00 -0.08 -0.04 0.95 0.90 1znbB1 THR 93 H 0.07 0.58 0.49 -0.55 8.28 8.87 1znbB1 THR 93 HA 0.05 0.25 1.03 -0.75 4.39 4.98 1znbB1 THR 93 HB 0.07 -0.04 0.13 -0.04 4.32 4.44 1znbB1 THR 93 HG23 0.04 0.07 -0.03 -0.04 1.22 1.27 1znbB1 THR 94 H 0.12 0.31 0.38 -0.55 8.28 8.53 1znbB1 THR 94 HA 0.23 0.37 0.97 -0.75 4.39 5.20 1znbB1 THR 94 HB 0.10 -0.07 0.06 -0.04 4.32 4.37 1znbB1 THR 94 HG23 0.13 -0.00 -0.14 -0.04 1.22 1.17 1znbB1 PHE 95 H 0.31 0.57 0.36 -0.55 8.34 9.03 1znbB1 PHE 95 HA 0.11 0.35 0.94 -0.75 4.62 5.27 1znbB1 PHE 95 HB2 0.07 0.00 -0.20 -0.04 3.15 2.98 1znbB1 PHE 95 HB3 0.08 -0.01 -0.14 -0.04 3.06 2.95 1znbB1 PHE 95 HD2 0.08 0.01 -0.18 -0.04 7.28 7.15 1znbB1 PHE 95 HE2 0.09 -0.05 -0.29 -0.04 7.38 7.09 1znbB1 PHE 95 HZ 0.08 0.17 -0.05 -0.04 7.32 7.48 1znbB1 ILE 96 H -0.57 0.56 0.33 -0.55 8.25 8.02 1znbB1 ILE 96 HA -0.25 0.39 0.94 -0.75 4.18 4.51 1znbB1 ILE 96 HB -0.07 -0.09 0.04 -0.04 1.89 1.73 1znbB1 ILE 96 HG12 0.09 0.05 -0.05 -0.04 1.49 1.55 1znbB1 ILE 96 HG13 0.04 -0.08 -0.55 -0.04 1.21 0.59 1znbB1 ILE 96 HG23 0.04 0.03 -0.16 -0.04 0.93 0.80 1znbB1 ILE 96 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 1znbB1 PRO 97 HA -0.08 0.06 0.76 -0.51 4.44 4.67 1znbB1 PRO 97 HB2 0.10 0.08 -0.07 -0.04 2.28 2.34 1znbB1 PRO 97 HB3 0.35 0.06 -0.10 -0.04 2.02 2.29 1znbB1 PRO 97 HG2 0.06 -0.06 -0.06 -0.04 2.03 1.94 1znbB1 PRO 97 HG3 0.18 0.05 -0.10 -0.04 2.03 2.12 1znbB1 PRO 97 HD2 -0.03 0.24 0.34 -0.04 3.68 4.19 1znbB1 PRO 97 HD3 -0.24 0.13 0.02 -0.04 3.65 3.52 1znbB1 ASN 98 H 0.01 0.13 0.17 -0.55 8.53 8.29 1znbB1 ASN 98 HA 0.01 0.19 0.53 -0.75 4.76 4.73 1znbB1 ASN 98 HB2 -0.16 0.09 0.04 -0.04 2.88 2.82 1znbB1 ASN 98 HB3 -0.01 -0.08 0.08 -0.04 2.79 2.74 1znbB1 ASN 98 HD21 -0.00 0.07 0.03 -0.04 7.03 7.09 1znbB1 ASN 98 HD22 0.78 -0.09 -0.19 -0.04 7.74 8.20 1znbB1 HIS 99 H -0.21 0.25 0.04 -0.55 8.41 7.95 1znbB1 HIS 99 HA 0.06 0.17 0.21 -0.75 4.63 4.32 1znbB1 HIS 99 HB2 -0.07 -0.17 0.08 -0.04 3.26 3.06 1znbB1 HIS 99 HB3 -0.02 0.16 -0.05 -0.04 3.20 3.25 1znbB1 HIS 99 HD2 -0.98 -0.04 -0.04 -0.04 6.97 5.87 1znbB1 HIS 99 HE1 -0.09 0.02 -0.02 -0.04 7.75 7.62 1znbB1 TRP 100 H 0.23 0.08 0.06 -0.55 7.97 7.79 1znbB1 TRP 100 HA -0.00 0.24 0.47 -0.75 4.62 4.57 1znbB1 TRP 100 HB2 0.02 0.12 0.05 -0.04 3.23 3.38 1znbB1 TRP 100 HB3 -0.01 0.01 0.07 -0.04 3.23 3.26 1znbB1 TRP 100 HD1 -0.06 -0.11 0.04 -0.04 7.22 7.05 1znbB1 TRP 100 HE1 -0.16 -0.04 0.04 -0.04 10.20 10.00 1znbB1 TRP 100 HE3 0.10 0.05 -0.18 -0.04 7.59 7.52 1znbB1 TRP 100 HZ2 0.10 0.02 -0.03 -0.04 7.44 7.48 1znbB1 TRP 100 HZ3 0.13 0.05 -0.06 -0.04 7.13 7.21 1znbB1 TRP 100 HH2 0.14 0.04 -0.04 -0.04 7.19 7.29 1znbB1 HIS 101 H -0.58 -0.04 -0.22 -0.55 8.41 7.03 1znbB1 HIS 101 HA -0.53 0.17 0.41 -0.75 4.63 3.93 1znbB1 HIS 101 HB2 -0.19 -0.02 0.01 -0.04 3.26 3.02 1znbB1 HIS 101 HB3 -0.15 -0.03 0.06 -0.04 3.20 3.03 1znbB1 HIS 101 HD2 -2.18 0.09 -0.08 -0.04 6.97 4.75 1znbB1 HIS 101 HE1 -0.36 0.06 -0.01 -0.04 7.75 7.39 1znbB1 GLY 102 H -0.04 0.20 0.17 -0.55 8.43 8.22 1znbB1 GLY 102 HA2 0.05 0.11 0.35 -0.51 4.01 4.01 1znbB1 GLY 102 HA3 0.03 0.15 0.37 -0.51 4.01 4.05 1znbB1 ASP 103 H 0.03 0.06 -0.30 -0.55 8.40 7.65 1znbB1 ASP 103 HA 0.07 0.13 0.44 -0.75 4.63 4.52 1znbB1 ASP 103 HB2 0.07 0.11 0.16 -0.04 2.71 3.01 1znbB1 ASP 103 HB3 0.14 0.02 0.04 -0.04 2.70 2.84 1znbB1 CYS 104 H 0.01 0.16 -0.63 -0.55 8.50 7.49 1znbB1 CYS 104 HA 0.11 0.24 1.03 -0.75 4.58 5.20 1znbB1 CYS 104 HB2 -0.14 0.27 0.07 -0.04 2.97 3.13 1znbB1 CYS 104 HB3 -0.03 -0.19 0.13 -0.04 2.97 2.83 1znbB1 ILE 105 H 0.07 0.36 0.08 -0.55 8.25 8.21 1znbB1 ILE 105 HA 0.15 0.14 0.89 -0.75 4.18 4.60 1znbB1 ILE 105 HB 0.11 -0.03 0.10 -0.04 1.89 2.03 1znbB1 ILE 105 HG12 0.12 0.05 -0.14 -0.04 1.49 1.48 1znbB1 ILE 105 HG13 0.12 -0.02 -0.21 -0.04 1.21 1.05 1znbB1 ILE 105 HG23 0.26 0.01 -0.17 -0.04 0.93 0.99 1znbB1 ILE 105 HD13 0.19 0.05 -0.01 -0.04 0.88 1.06 1znbB1 GLY 106 H 0.06 0.42 -0.06 -0.55 8.43 8.31 1znbB1 GLY 106 HA2 0.04 0.01 0.36 -0.51 4.01 3.92 1znbB1 GLY 106 HA3 0.04 0.29 0.30 -0.51 4.01 4.13 1znbB1 GLY 107 H -0.01 0.15 -0.53 -0.55 8.43 7.49 1znbB1 GLY 107 HA2 0.00 0.05 0.53 -0.51 4.01 4.09 1znbB1 GLY 107 HA3 -0.02 0.07 0.04 -0.51 4.01 3.59 1znbB1 LEU 108 H -0.06 0.62 -0.32 -0.55 8.37 8.06 1znbB1 LEU 108 HA -0.30 0.04 0.27 -0.75 4.35 3.60 1znbB1 LEU 108 HB2 -0.13 -0.02 0.01 -0.04 1.64 1.46 1znbB1 LEU 108 HB3 -0.03 0.13 -0.01 -0.04 1.64 1.69 1znbB1 LEU 108 HG -0.04 -0.01 -0.35 -0.04 1.64 1.20 1znbB1 LEU 108 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1znbB1 LEU 108 HD23 0.09 0.02 -0.47 -0.04 0.89 0.49 1znbB1 GLY 109 H -0.01 0.18 -0.32 -0.55 8.43 7.73 1znbB1 GLY 109 HA2 -0.02 0.10 0.41 -0.51 4.01 4.00 1znbB1 GLY 109 HA3 0.01 0.06 0.26 -0.51 4.01 3.84 1znbB1 TYR 110 H 0.10 0.15 -0.28 -0.55 8.29 7.71 1znbB1 TYR 110 HA -0.04 0.09 0.34 -0.75 4.56 4.19 1znbB1 TYR 110 HB2 -0.04 -0.07 0.07 -0.04 3.06 2.98 1znbB1 TYR 110 HB3 -0.06 0.09 0.13 -0.04 2.98 3.10 1znbB1 TYR 110 HD2 -0.05 -0.00 -0.11 -0.04 7.15 6.94 1znbB1 TYR 110 HE2 -0.03 0.03 -0.12 -0.04 6.85 6.69 1znbB1 LEU 111 H -0.08 0.29 -0.17 -0.55 8.37 7.86 1znbB1 LEU 111 HA -0.37 0.07 0.35 -0.75 4.35 3.64 1znbB1 LEU 111 HB2 -0.22 0.08 -0.02 -0.04 1.64 1.44 1znbB1 LEU 111 HB3 -0.14 0.02 -0.16 -0.04 1.64 1.32 1znbB1 LEU 111 HG -0.13 0.09 -0.10 -0.04 1.64 1.45 1znbB1 LEU 111 HD13 -0.68 -0.01 -0.20 -0.04 0.93 -0.00 1znbB1 LEU 111 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 1znbB1 GLN 112 H -0.13 0.51 -0.24 -0.55 8.47 8.07 1znbB1 GLN 112 HA -0.09 0.12 0.48 -0.75 4.36 4.12 1znbB1 GLN 112 HB2 -0.06 0.09 0.15 -0.04 2.15 2.29 1znbB1 GLN 112 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.91 1znbB1 GLN 112 HG2 -0.06 0.02 0.01 -0.04 2.40 2.33 1znbB1 GLN 112 HG3 -0.07 -0.01 -0.04 -0.04 2.39 2.23 1znbB1 GLN 112 HE21 -0.03 0.51 -0.07 -0.04 6.97 7.34 1znbB1 GLN 112 HE22 -0.04 -0.15 -0.06 -0.04 7.69 7.40 1znbB1 LYS 113 H -0.12 0.47 -0.12 -0.55 8.42 8.09 1znbB1 LYS 113 HA -0.07 0.00 0.38 -0.75 4.32 3.88 1znbB1 LYS 113 HB2 -0.05 0.05 0.14 -0.04 1.87 1.96 1znbB1 LYS 113 HB3 -0.15 0.13 0.11 -0.04 1.79 1.84 1znbB1 LYS 113 HG2 -0.04 0.01 0.09 -0.04 1.46 1.48 1znbB1 LYS 113 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 1znbB1 LYS 113 HD2 -0.04 0.06 -0.12 -0.04 1.69 1.55 1znbB1 LYS 113 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1znbB1 LYS 113 HE2 0.07 -0.05 -0.03 -0.04 2.99 2.94 1znbB1 LYS 113 HE3 0.10 0.02 -0.00 -0.04 2.99 3.06 1znbB1 LYS 114 H -0.29 0.23 -0.58 -0.55 8.42 7.23 1znbB1 LYS 114 HA -0.15 0.08 0.56 -0.75 4.32 4.05 1znbB1 LYS 114 HB2 -0.33 0.01 0.09 -0.04 1.87 1.60 1znbB1 LYS 114 HB3 -0.19 -0.03 0.11 -0.04 1.79 1.63 1znbB1 LYS 114 HG2 -1.03 0.41 0.02 -0.04 1.46 0.82 1znbB1 LYS 114 HG3 -0.98 -0.12 -0.07 -0.04 1.46 0.25 1znbB1 LYS 114 HD2 -0.18 0.04 -0.23 -0.04 1.69 1.28 1znbB1 LYS 114 HD3 -0.08 -0.09 -0.07 -0.04 1.68 1.39 1znbB1 LYS 114 HE2 -0.09 0.08 0.05 -0.04 2.99 2.99 1znbB1 LYS 114 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1znbB1 GLY 115 H -0.11 0.38 -0.43 -0.55 8.43 7.73 1znbB1 GLY 115 HA2 -0.05 0.02 0.29 -0.51 4.01 3.76 1znbB1 GLY 115 HA3 -0.04 0.04 0.51 -0.51 4.01 4.01 1znbB1 VAL 116 H -0.08 0.42 -0.13 -0.55 8.24 7.90 1znbB1 VAL 116 HA 0.02 0.14 0.48 -0.75 4.13 4.03 1znbB1 VAL 116 HB -0.04 -0.12 -0.17 -0.04 2.12 1.75 1znbB1 VAL 116 HG13 0.13 -0.04 -0.58 -0.04 0.97 0.44 1znbB1 VAL 116 HG23 -0.04 0.06 -0.14 -0.04 0.95 0.79 1znbB1 GLN 117 H 0.10 0.61 0.24 -0.55 8.47 8.87 1znbB1 GLN 117 HA 0.00 0.08 0.83 -0.75 4.36 4.51 1znbB1 GLN 117 HB2 0.24 0.02 0.22 -0.04 2.15 2.59 1znbB1 GLN 117 HB3 0.10 -0.06 0.04 -0.04 2.02 2.06 1znbB1 GLN 117 HG2 0.07 0.06 0.00 -0.04 2.40 2.49 1znbB1 GLN 117 HG3 0.11 0.11 0.15 -0.04 2.39 2.72 1znbB1 GLN 117 HE21 0.10 -0.05 0.03 -0.04 6.97 7.01 1znbB1 GLN 117 HE22 0.10 0.05 0.05 -0.04 7.69 7.85 1znbB1 SER 118 H -0.15 0.16 0.20 -0.55 8.46 8.13 1znbB1 SER 118 HA 0.21 0.34 0.95 -0.75 4.49 5.23 1znbB1 SER 118 HB2 -0.02 -0.16 0.12 -0.04 3.95 3.85 1znbB1 SER 118 HB3 0.13 -0.02 -0.16 -0.04 3.93 3.84 1znbB1 TYR 119 H 0.21 0.66 0.39 -0.55 8.29 9.00 1znbB1 TYR 119 HA 0.21 0.31 0.86 -0.75 4.56 5.18 1znbB1 TYR 119 HB2 0.08 0.02 0.04 -0.04 3.06 3.16 1znbB1 TYR 119 HB3 0.16 -0.02 -0.14 -0.04 2.98 2.94 1znbB1 TYR 119 HD2 0.10 0.04 -0.13 -0.04 7.15 7.12 1znbB1 TYR 119 HE2 -0.07 0.03 -0.10 -0.04 6.85 6.67 1znbB1 ALA 120 H 0.24 0.58 0.29 -0.55 8.40 8.97 1znbB1 ALA 120 HA 0.20 0.15 0.69 -0.75 4.34 4.63 1znbB1 ALA 120 HB3 0.06 0.00 -0.14 -0.04 1.41 1.30 1znbB1 ASN 121 H -0.08 0.22 0.11 -0.55 8.53 8.24 1znbB1 ASN 121 HA -1.20 0.20 0.51 -0.75 4.76 3.52 1znbB1 ASN 121 HB2 -0.13 0.18 0.13 -0.04 2.88 3.02 1znbB1 ASN 121 HB3 -0.12 -0.18 0.15 -0.04 2.79 2.60 1znbB1 ASN 121 HD21 -0.41 -0.02 0.04 -0.04 7.03 6.60 1znbB1 ASN 121 HD22 -0.02 0.60 0.08 -0.04 7.74 8.36 1znbB1 GLN 122 H -0.42 0.77 0.36 -0.55 8.47 8.63 1znbB1 GLN 122 HA -0.11 0.10 0.40 -0.75 4.36 3.99 1znbB1 GLN 122 HB2 -0.12 0.04 -0.06 -0.04 2.15 1.97 1znbB1 GLN 122 HB3 -0.15 -0.02 0.03 -0.04 2.02 1.84 1znbB1 GLN 122 HG2 -0.05 0.05 -0.07 -0.04 2.40 2.28 1znbB1 GLN 122 HG3 -0.08 -0.03 -0.12 -0.04 2.39 2.12 1znbB1 GLN 122 HE21 -0.03 0.09 -0.07 -0.04 6.97 6.92 1znbB1 GLN 122 HE22 -0.05 -0.05 -0.03 -0.04 7.69 7.51 1znbB1 MET 123 H -0.22 0.12 -0.25 -0.55 8.47 7.57 1znbB1 MET 123 HA -0.13 0.09 0.26 -0.75 4.52 3.99 1znbB1 MET 123 HB2 -0.14 -0.00 -0.01 -0.04 2.15 1.95 1znbB1 MET 123 HB3 -0.14 0.03 -0.03 -0.04 2.03 1.85 1znbB1 MET 123 HG2 -0.23 0.04 0.01 -0.04 2.63 2.41 1znbB1 MET 123 HG3 -0.29 -0.09 0.08 -0.04 2.56 2.21 1znbB1 MET 123 HE3 -0.57 -0.01 0.04 -0.04 2.10 1.51 1znbB1 THR 124 H -0.09 0.23 -0.38 -0.55 8.28 7.49 1znbB1 THR 124 HA 0.07 -0.06 0.35 -0.75 4.39 4.00 1znbB1 THR 124 HB 0.01 0.21 0.00 -0.04 4.32 4.50 1znbB1 THR 124 HG23 0.13 -0.01 -0.33 -0.04 1.22 0.97 1znbB1 ILE 125 H -0.04 0.37 -0.21 -0.55 8.25 7.81 1znbB1 ILE 125 HA 0.00 0.08 0.41 -0.75 4.18 3.92 1znbB1 ILE 125 HB -0.05 0.04 0.10 -0.04 1.89 1.95 1znbB1 ILE 125 HG12 -0.00 0.20 -0.11 -0.04 1.49 1.55 1znbB1 ILE 125 HG13 -0.00 -0.11 -0.15 -0.04 1.21 0.91 1znbB1 ILE 125 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.65 1znbB1 ILE 125 HD13 -0.01 0.00 -0.38 -0.04 0.88 0.46 1znbB1 ASP 126 H -0.07 0.61 -0.08 -0.55 8.40 8.31 1znbB1 ASP 126 HA -0.06 0.05 0.46 -0.75 4.63 4.32 1znbB1 ASP 126 HB2 -0.10 0.04 0.10 -0.04 2.71 2.71 1znbB1 ASP 126 HB3 -0.09 -0.02 -0.03 -0.04 2.70 2.52 1znbB1 LEU 127 H -0.12 0.51 -0.20 -0.55 8.37 8.01 1znbB1 LEU 127 HA -0.27 0.03 0.50 -0.75 4.35 3.86 1znbB1 LEU 127 HB2 -0.25 0.05 0.14 -0.04 1.64 1.53 1znbB1 LEU 127 HB3 -0.86 -0.05 0.00 -0.04 1.64 0.70 1znbB1 LEU 127 HG -0.20 0.18 0.08 -0.04 1.64 1.66 1znbB1 LEU 127 HD13 -0.25 -0.05 -0.05 -0.04 0.93 0.54 1znbB1 LEU 127 HD23 -0.36 -0.00 -0.00 -0.04 0.89 0.48 1znbB1 ALA 128 H -0.04 0.60 -0.10 -0.55 8.40 8.31 1znbB1 ALA 128 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 1znbB1 ALA 128 HB3 0.06 0.06 0.01 -0.04 1.41 1.49 1znbB1 LYS 129 H -0.05 0.53 -0.21 -0.55 8.42 8.15 1znbB1 LYS 129 HA -0.03 0.07 0.33 -0.75 4.32 3.94 1znbB1 LYS 129 HB2 -0.05 0.07 0.14 -0.04 1.87 1.99 1znbB1 LYS 129 HB3 -0.04 -0.04 -0.07 -0.04 1.79 1.60 1znbB1 LYS 129 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.35 1znbB1 LYS 129 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.40 1znbB1 LYS 129 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.54 1znbB1 LYS 129 HD3 -0.03 -0.01 -0.16 -0.04 1.68 1.44 1znbB1 LYS 129 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1znbB1 LYS 129 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1znbB1 GLU 130 H -0.09 0.49 -0.03 -0.55 8.60 8.42 1znbB1 GLU 130 HA -0.06 -0.00 0.44 -0.75 4.29 3.91 1znbB1 GLU 130 HB2 -0.16 0.06 0.16 -0.04 2.09 2.11 1znbB1 GLU 130 HB3 -0.11 -0.05 -0.05 -0.04 1.99 1.74 1znbB1 GLU 130 HG2 -0.08 -0.05 0.06 -0.04 2.34 2.23 1znbB1 GLU 130 HG3 -0.09 0.10 0.12 -0.04 2.34 2.44 1znbB1 LYS 131 H -0.12 0.55 -0.30 -0.55 8.42 8.00 1znbB1 LYS 131 HA -0.07 0.08 0.61 -0.75 4.32 4.18 1znbB1 LYS 131 HB2 -0.09 0.07 0.07 -0.04 1.87 1.88 1znbB1 LYS 131 HB3 -0.03 -0.09 0.10 -0.04 1.79 1.73 1znbB1 LYS 131 HG2 -0.22 -0.05 -0.01 -0.04 1.46 1.14 1znbB1 LYS 131 HG3 -0.31 0.04 0.02 -0.04 1.46 1.17 1znbB1 LYS 131 HD2 -0.62 0.01 -0.13 -0.04 1.69 0.91 1znbB1 LYS 131 HD3 -0.58 -0.06 -0.04 -0.04 1.68 0.96 1znbB1 LYS 131 HE2 -0.85 0.02 0.00 -0.04 2.99 2.12 1znbB1 LYS 131 HE3 -2.74 -0.13 -0.05 -0.04 2.99 0.03 1znbB1 GLY 132 H -0.03 0.38 -0.41 -0.55 8.43 7.83 1znbB1 GLY 132 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 1znbB1 GLY 132 HA3 0.00 -0.01 0.47 -0.51 4.01 3.97 1znbB1 LEU 133 H 0.02 0.52 -0.07 -0.55 8.37 8.29 1znbB1 LEU 133 HA 0.05 0.10 0.60 -0.75 4.35 4.35 1znbB1 LEU 133 HB2 0.09 -0.04 0.06 -0.04 1.64 1.71 1znbB1 LEU 133 HB3 0.11 -0.01 0.09 -0.04 1.64 1.79 1znbB1 LEU 133 HG 0.09 0.05 -0.20 -0.04 1.64 1.54 1znbB1 LEU 133 HD13 0.35 -0.01 -0.04 -0.04 0.93 1.19 1znbB1 LEU 133 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 1znbB1 PRO 134 HA 0.01 0.05 0.39 -0.51 4.44 4.37 1znbB1 PRO 134 HB2 0.03 -0.01 -0.09 -0.04 2.28 2.16 1znbB1 PRO 134 HB3 0.00 -0.01 -0.10 -0.04 2.02 1.87 1znbB1 PRO 134 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 1znbB1 PRO 134 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1znbB1 PRO 134 HD2 0.07 0.08 0.14 -0.04 3.68 3.93 1znbB1 PRO 134 HD3 0.05 0.15 0.19 -0.04 3.65 4.00 1znbB1 VAL 135 H 0.00 0.12 0.05 -0.55 8.24 7.86 1znbB1 VAL 135 HA 0.03 0.21 0.81 -0.75 4.13 4.42 1znbB1 VAL 135 HB -0.02 -0.05 0.02 -0.04 2.12 2.04 1znbB1 VAL 135 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.83 1znbB1 VAL 135 HG23 -0.00 0.00 -0.19 -0.04 0.95 0.71 1znbB1 PRO 136 HA 0.04 0.00 0.26 -0.51 4.44 4.24 1znbB1 PRO 136 HB2 0.04 0.01 -0.21 -0.04 2.28 2.08 1znbB1 PRO 136 HB3 0.11 -0.00 -0.26 -0.04 2.02 1.83 1znbB1 PRO 136 HG2 0.11 -0.03 -0.16 -0.04 2.03 1.91 1znbB1 PRO 136 HG3 0.18 0.03 -0.14 -0.04 2.03 2.06 1znbB1 PRO 136 HD2 0.04 0.03 0.06 -0.04 3.68 3.77 1znbB1 PRO 136 HD3 0.07 0.33 0.13 -0.04 3.65 4.14 1znbB1 GLU 137 H -0.15 0.06 0.13 -0.55 8.60 8.09 1znbB1 GLU 137 HA -0.12 0.31 0.68 -0.75 4.29 4.40 1znbB1 GLU 137 HB2 -0.23 -0.01 0.11 -0.04 2.09 1.91 1znbB1 GLU 137 HB3 -0.20 0.02 0.08 -0.04 1.99 1.86 1znbB1 GLU 137 HG2 -1.38 0.09 -0.11 -0.04 2.34 0.90 1znbB1 GLU 137 HG3 -0.58 -0.01 -0.00 -0.04 2.34 1.71 1znbB1 HIS 138 H -0.21 0.44 0.13 -0.55 8.41 8.22 1znbB1 HIS 138 HA -0.02 0.13 0.91 -0.75 4.63 4.90 1znbB1 HIS 138 HB2 -0.32 -0.04 0.16 -0.04 3.26 3.02 1znbB1 HIS 138 HB3 0.05 -0.00 0.06 -0.04 3.20 3.26 1znbB1 HIS 138 HD2 -1.24 -0.01 -0.08 -0.04 6.97 5.60 1znbB1 HIS 138 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1znbB1 GLY 139 H 0.12 0.20 0.16 -0.55 8.43 8.37 1znbB1 GLY 139 HA2 0.08 0.34 0.96 -0.51 4.01 4.89 1znbB1 GLY 139 HA3 0.02 -0.03 0.22 -0.51 4.01 3.71 1znbB1 PHE 140 H -0.27 0.40 0.32 -0.55 8.34 8.24 1znbB1 PHE 140 HA 0.04 0.21 0.84 -0.75 4.62 4.95 1znbB1 PHE 140 HB2 0.04 0.13 -0.03 -0.04 3.15 3.24 1znbB1 PHE 140 HB3 0.07 0.03 -0.28 -0.04 3.06 2.84 1znbB1 PHE 140 HD2 0.07 0.09 -0.61 -0.04 7.28 6.79 1znbB1 PHE 140 HE2 0.06 0.04 -0.53 -0.04 7.38 6.91 1znbB1 PHE 140 HZ 0.05 0.03 -0.31 -0.04 7.32 7.06 1znbB1 THR 141 H 0.19 0.31 0.20 -0.55 8.28 8.44 1znbB1 THR 141 HA -0.13 0.08 0.99 -0.75 4.39 4.57 1znbB1 THR 141 HB 0.00 0.03 0.11 -0.04 4.32 4.42 1znbB1 THR 141 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 1znbB1 ASP 142 H 0.14 0.11 0.12 -0.55 8.40 8.23 1znbB1 ASP 142 HA 0.28 0.08 0.47 -0.75 4.63 4.70 1znbB1 ASP 142 HB2 0.14 -0.06 -0.12 -0.04 2.71 2.63 1znbB1 ASP 142 HB3 0.17 0.28 0.17 -0.04 2.70 3.28 1znbB1 SER 143 H 0.21 0.51 0.36 -0.55 8.46 9.00 1znbB1 SER 143 HA -0.09 0.16 0.57 -0.75 4.49 4.37 1znbB1 SER 143 HB2 -0.39 0.12 0.17 -0.04 3.95 3.81 1znbB1 SER 143 HB3 0.20 0.01 -0.07 -0.04 3.93 4.03 1znbB1 LEU 144 H -0.64 0.64 0.28 -0.55 8.37 8.11 1znbB1 LEU 144 HA -0.28 0.13 0.74 -0.75 4.35 4.18 1znbB1 LEU 144 HB2 -0.71 0.04 -0.26 -0.04 1.64 0.67 1znbB1 LEU 144 HB3 -1.32 -0.05 -0.11 -0.04 1.64 0.13 1znbB1 LEU 144 HG -0.33 -0.01 -0.51 -0.04 1.64 0.74 1znbB1 LEU 144 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1znbB1 LEU 144 HD23 -0.02 -0.00 -0.23 -0.04 0.89 0.59 1znbB1 THR 145 H -0.19 0.22 0.10 -0.55 8.28 7.86 1znbB1 THR 145 HA -0.21 0.32 1.11 -0.75 4.39 4.86 1znbB1 THR 145 HB -0.09 -0.01 0.09 -0.04 4.32 4.27 1znbB1 THR 145 HG23 -0.07 -0.01 -0.25 -0.04 1.22 0.85 1znbB1 VAL 146 H -0.21 0.60 0.19 -0.55 8.24 8.27 1znbB1 VAL 146 HA -0.29 0.12 0.77 -0.75 4.13 3.98 1znbB1 VAL 146 HB -0.24 0.01 0.08 -0.04 2.12 1.93 1znbB1 VAL 146 HG13 -0.39 0.01 -0.20 -0.04 0.97 0.35 1znbB1 VAL 146 HG23 -0.55 0.01 -0.15 -0.04 0.95 0.22 1znbB1 SER 147 H -0.14 0.18 0.05 -0.55 8.46 8.01 1znbB1 SER 147 HA -0.07 0.23 0.63 -0.75 4.49 4.52 1znbB1 SER 147 HB2 -0.06 0.06 -0.07 -0.04 3.95 3.84 1znbB1 SER 147 HB3 -0.06 0.01 0.09 -0.04 3.93 3.93 1znbB1 LEU 148 H -0.05 0.96 0.05 -0.55 8.37 8.78 1znbB1 LEU 148 HA -0.02 0.12 0.63 -0.75 4.35 4.33 1znbB1 LEU 148 HB2 -0.03 -0.01 -0.08 -0.04 1.64 1.47 1znbB1 LEU 148 HB3 -0.03 0.04 0.11 -0.04 1.64 1.71 1znbB1 LEU 148 HG -0.00 0.05 -0.18 -0.04 1.64 1.46 1znbB1 LEU 148 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.61 1znbB1 LEU 148 HD23 0.00 0.02 -0.18 -0.04 0.89 0.70 1znbB1 ASP 149 H -0.01 0.32 -0.13 -0.55 8.40 8.02 1znbB1 ASP 149 HA -0.01 0.03 0.21 -0.75 4.63 4.11 1znbB1 ASP 149 HB2 0.00 0.01 -0.03 -0.04 2.71 2.66 1znbB1 ASP 149 HB3 -0.01 0.11 -0.01 -0.04 2.70 2.76 1znbB1 GLY 150 H -0.03 -0.01 -0.64 -0.55 8.43 7.21 1znbB1 GLY 150 HA2 -0.02 -0.03 0.19 -0.51 4.01 3.64 1znbB1 GLY 150 HA3 -0.02 0.28 0.87 -0.51 4.01 4.63 1znbB1 MET 151 H -0.03 0.56 -0.35 -0.55 8.47 8.09 1znbB1 MET 151 HA -0.05 0.14 0.54 -0.75 4.52 4.41 1znbB1 MET 151 HB2 -0.04 0.02 0.00 -0.04 2.15 2.09 1znbB1 MET 151 HB3 -0.04 0.02 0.07 -0.04 2.03 2.05 1znbB1 MET 151 HG2 -0.07 0.10 -0.20 -0.04 2.63 2.42 1znbB1 MET 151 HG3 -0.06 -0.04 -0.01 -0.04 2.56 2.41 1znbB1 MET 151 HE3 -0.08 -0.02 -0.09 -0.04 2.10 1.87 1znbB1 PRO 152 HA -0.07 0.15 0.51 -0.51 4.44 4.53 1znbB1 PRO 152 HB2 -0.03 -0.01 -0.06 -0.04 2.28 2.15 1znbB1 PRO 152 HB3 -0.03 0.04 0.02 -0.04 2.02 2.00 1znbB1 PRO 152 HG2 -0.06 -0.11 0.14 -0.04 2.03 1.95 1znbB1 PRO 152 HG3 -0.02 0.07 0.08 -0.04 2.03 2.11 1znbB1 PRO 152 HD2 -0.06 0.02 0.26 -0.04 3.68 3.86 1znbB1 PRO 152 HD3 -0.04 0.36 0.29 -0.04 3.65 4.23 1znbB1 LEU 153 H -0.10 0.58 0.20 -0.55 8.37 8.51 1znbB1 LEU 153 HA -0.07 0.16 0.78 -0.75 4.35 4.47 1znbB1 LEU 153 HB2 -0.11 -0.11 0.18 -0.04 1.64 1.57 1znbB1 LEU 153 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.52 1znbB1 LEU 153 HG -0.07 0.12 -0.17 -0.04 1.64 1.48 1znbB1 LEU 153 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 1znbB1 LEU 153 HD23 -0.04 0.03 -0.18 -0.04 0.89 0.66 1znbB1 GLN 154 H -0.01 0.62 0.17 -0.55 8.47 8.70 1znbB1 GLN 154 HA -0.18 0.13 0.96 -0.75 4.36 4.51 1znbB1 GLN 154 HB2 0.41 -0.00 0.20 -0.04 2.15 2.71 1znbB1 GLN 154 HB3 -0.02 0.03 0.01 -0.04 2.02 1.99 1znbB1 GLN 154 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 1znbB1 GLN 154 HG3 0.06 -0.01 -0.08 -0.04 2.39 2.33 1znbB1 GLN 154 HE21 0.21 0.02 -0.03 -0.04 6.97 7.12 1znbB1 GLN 154 HE22 0.10 -0.02 -0.05 -0.04 7.69 7.67 1znbB1 CYS 155 H -0.39 0.76 0.44 -0.55 8.50 8.76 1znbB1 CYS 155 HA -0.05 0.31 1.00 -0.75 4.58 5.09 1znbB1 CYS 155 HB2 -0.66 -0.11 0.05 -0.04 2.97 2.21 1znbB1 CYS 155 HB3 0.03 -0.01 -0.02 -0.04 2.97 2.93 1znbB1 TYR 156 H 0.21 0.48 0.35 -0.55 8.29 8.78 1znbB1 TYR 156 HA 0.18 0.27 1.13 -0.75 4.56 5.39 1znbB1 TYR 156 HB2 0.18 -0.07 -0.01 -0.04 3.06 3.12 1znbB1 TYR 156 HB3 0.12 0.08 -0.14 -0.04 2.98 3.00 1znbB1 TYR 156 HD2 0.19 0.03 -0.13 -0.04 7.15 7.20 1znbB1 TYR 156 HE2 0.25 -0.02 -0.11 -0.04 6.85 6.93 1znbB1 TYR 157 H 0.43 0.79 0.34 -0.55 8.29 9.29 1znbB1 TYR 157 HA 0.14 0.23 0.98 -0.75 4.56 5.16 1znbB1 TYR 157 HB2 0.09 -0.02 0.09 -0.04 3.06 3.17 1znbB1 TYR 157 HB3 0.13 -0.09 0.25 -0.04 2.98 3.23 1znbB1 TYR 157 HD2 0.04 0.14 -0.07 -0.04 7.15 7.22 1znbB1 TYR 157 HE2 -0.00 0.07 -0.11 -0.04 6.85 6.76 1znbB1 LEU 158 H -0.31 0.27 0.09 -0.55 8.37 7.87 1znbB1 LEU 158 HA -0.15 0.19 0.86 -0.75 4.35 4.50 1znbB1 LEU 158 HB2 -0.09 0.04 -0.03 -0.04 1.64 1.52 1znbB1 LEU 158 HB3 -0.10 0.01 0.11 -0.04 1.64 1.61 1znbB1 LEU 158 HG 0.09 -0.11 -0.50 -0.04 1.64 1.08 1znbB1 LEU 158 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 1znbB1 LEU 158 HD23 -0.12 0.03 -0.08 -0.04 0.89 0.68 1znbB1 GLY 159 H -1.55 0.10 0.02 -0.55 8.43 6.44 1znbB1 GLY 159 HA2 -0.30 -0.03 0.28 -0.51 4.01 3.45 1znbB1 GLY 159 HA3 -0.20 0.23 0.84 -0.51 4.01 4.38 1znbB1 GLY 160 H 0.01 0.07 0.12 -0.55 8.43 8.08 1znbB1 GLY 160 HA2 0.02 0.17 0.53 -0.51 4.01 4.21 1znbB1 GLY 160 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1znbB1 GLY 161 H -0.26 0.24 -0.05 -0.55 8.43 7.80 1znbB1 GLY 161 HA2 -0.54 0.12 0.40 -0.51 4.01 3.48 1znbB1 GLY 161 HA3 -0.96 0.06 0.42 -0.51 4.01 3.02 1znbB1 HIS 162 H -1.14 0.17 0.11 -0.55 8.41 7.01 1znbB1 HIS 162 HA -1.22 0.15 0.38 -0.75 4.63 3.18 1znbB1 HIS 162 HB2 -0.63 0.26 -0.08 -0.04 3.26 2.77 1znbB1 HIS 162 HB3 -0.60 -0.14 -0.12 -0.04 3.20 2.30 1znbB1 HIS 162 HD2 0.01 0.17 0.03 -0.04 6.97 7.13 1znbB1 HIS 162 HE1 0.24 -0.11 -0.07 -0.04 7.75 7.77 1znbB1 ALA 163 H -0.41 0.13 -0.06 -0.55 8.40 7.51 1znbB1 ALA 163 HA -0.32 0.42 0.57 -0.75 4.34 4.26 1znbB1 ALA 163 HB3 -0.43 -0.01 -0.01 -0.04 1.41 0.92 1znbB1 THR 164 H 0.03 0.26 0.17 -0.55 8.28 8.18 1znbB1 THR 164 HA 0.01 0.07 0.46 -0.75 4.39 4.17 1znbB1 THR 164 HB 0.02 0.15 0.14 -0.04 4.32 4.59 1znbB1 THR 164 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.17 1znbB1 ASP 165 H 0.10 -0.02 -0.23 -0.55 8.40 7.71 1znbB1 ASP 165 HA -0.05 0.21 0.60 -0.75 4.63 4.63 1znbB1 ASP 165 HB2 0.02 -0.06 0.02 -0.04 2.71 2.66 1znbB1 ASP 165 HB3 0.02 0.04 -0.21 -0.04 2.70 2.51 1znbB1 ASN 166 H 0.05 0.18 -0.36 -0.55 8.53 7.85 1znbB1 ASN 166 HA 0.11 0.22 0.48 -0.75 4.76 4.81 1znbB1 ASN 166 HB2 -0.07 0.16 0.07 -0.04 2.88 2.99 1znbB1 ASN 166 HB3 -0.17 -0.21 0.07 -0.04 2.79 2.44 1znbB1 ASN 166 HD21 -0.15 0.06 -0.01 -0.04 7.03 6.89 1znbB1 ASN 166 HD22 0.03 0.01 0.13 -0.04 7.74 7.87 1znbB1 ILE 167 H 0.10 0.36 0.37 -0.55 8.25 8.53 1znbB1 ILE 167 HA 0.17 0.17 1.04 -0.75 4.18 4.81 1znbB1 ILE 167 HB 0.24 0.03 0.17 -0.04 1.89 2.30 1znbB1 ILE 167 HG12 0.12 0.15 0.20 -0.04 1.49 1.92 1znbB1 ILE 167 HG13 0.07 -0.05 -0.16 -0.04 1.21 1.03 1znbB1 ILE 167 HG23 0.27 -0.01 -0.09 -0.04 0.93 1.06 1znbB1 ILE 167 HD13 0.18 -0.01 -0.10 -0.04 0.88 0.91 1znbB1 VAL 168 H 0.18 0.42 0.39 -0.55 8.24 8.68 1znbB1 VAL 168 HA -0.04 0.27 0.61 -0.75 4.13 4.22 1znbB1 VAL 168 HB -0.01 -0.01 -0.00 -0.04 2.12 2.06 1znbB1 VAL 168 HG13 0.05 0.03 -0.09 -0.04 0.97 0.92 1znbB1 VAL 168 HG23 0.26 -0.00 -0.11 -0.04 0.95 1.05 1znbB1 VAL 169 H 0.03 0.57 0.21 -0.55 8.24 8.49 1znbB1 VAL 169 HA 0.10 0.34 0.99 -0.75 4.13 4.81 1znbB1 VAL 169 HB 0.16 -0.06 0.03 -0.04 2.12 2.21 1znbB1 VAL 169 HG13 0.03 0.00 -0.31 -0.04 0.97 0.65 1znbB1 VAL 169 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.75 1znbB1 TRP 170 H 0.25 0.84 0.27 -0.55 7.97 8.78 1znbB1 TRP 170 HA -0.18 0.12 0.75 -0.75 4.62 4.55 1znbB1 TRP 170 HB2 -0.67 -0.00 -0.08 -0.04 3.23 2.44 1znbB1 TRP 170 HB3 0.21 0.04 0.11 -0.04 3.23 3.55 1znbB1 TRP 170 HD1 0.30 -0.02 -0.09 -0.04 7.22 7.37 1znbB1 TRP 170 HE1 0.18 0.02 -0.06 -0.04 10.20 10.29 1znbB1 TRP 170 HE3 -0.37 -0.02 -0.20 -0.04 7.59 6.96 1znbB1 TRP 170 HZ2 0.11 0.04 -0.09 -0.04 7.44 7.47 1znbB1 TRP 170 HZ3 -0.04 0.01 -0.41 -0.04 7.13 6.66 1znbB1 TRP 170 HH2 0.06 0.05 -0.35 -0.04 7.19 6.90 1znbB1 LEU 171 H -0.64 0.70 0.24 -0.55 8.37 8.12 1znbB1 LEU 171 HA -0.31 0.27 0.87 -0.75 4.35 4.43 1znbB1 LEU 171 HB2 -0.37 -0.13 0.27 -0.04 1.64 1.36 1znbB1 LEU 171 HB3 -0.24 0.00 0.10 -0.04 1.64 1.46 1znbB1 LEU 171 HG -0.12 0.04 -0.18 -0.04 1.64 1.34 1znbB1 LEU 171 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.69 1znbB1 LEU 171 HD23 -0.07 0.03 -0.12 -0.04 0.89 0.69 1znbB1 PRO 172 HA -0.61 0.06 0.40 -0.51 4.44 3.78 1znbB1 PRO 172 HB2 0.08 0.07 0.04 -0.04 2.28 2.43 1znbB1 PRO 172 HB3 0.32 0.05 0.06 -0.04 2.02 2.41 1znbB1 PRO 172 HG2 -0.07 0.03 0.10 -0.04 2.03 2.04 1znbB1 PRO 172 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 1znbB1 PRO 172 HD2 -0.20 0.28 0.17 -0.04 3.68 3.89 1znbB1 PRO 172 HD3 -0.18 0.16 -0.10 -0.04 3.65 3.49 1znbB1 THR 173 H -0.21 0.17 -0.18 -0.55 8.28 7.51 1znbB1 THR 173 HA -0.08 0.13 0.29 -0.75 4.39 3.98 1znbB1 THR 173 HB -0.07 0.03 0.12 -0.04 4.32 4.35 1znbB1 THR 173 HG23 -0.06 0.01 0.06 -0.04 1.22 1.18 1znbB1 GLU 174 H -0.33 0.28 -0.42 -0.55 8.60 7.59 1znbB1 GLU 174 HA -0.12 0.24 0.93 -0.75 4.29 4.59 1znbB1 GLU 174 HB2 -0.25 -0.00 0.03 -0.04 2.09 1.82 1znbB1 GLU 174 HB3 -0.13 -0.01 0.01 -0.04 1.99 1.82 1znbB1 GLU 174 HG2 -0.15 -0.09 -0.19 -0.04 2.34 1.87 1znbB1 GLU 174 HG3 -0.12 0.01 -0.09 -0.04 2.34 2.09 1znbB1 ASN 175 H -0.50 0.25 0.04 -0.55 8.53 7.77 1znbB1 ASN 175 HA -0.43 0.00 0.23 -0.75 4.76 3.80 1znbB1 ASN 175 HB2 -0.04 0.19 -0.06 -0.04 2.88 2.93 1znbB1 ASN 175 HB3 0.10 -0.03 0.30 -0.04 2.79 3.11 1znbB1 ASN 175 HD21 0.05 -0.03 -0.04 -0.04 7.03 6.97 1znbB1 ASN 175 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 1znbB1 ILE 176 H -0.57 0.21 -0.07 -0.55 8.25 7.27 1znbB1 ILE 176 HA 0.06 0.27 1.08 -0.75 4.18 4.84 1znbB1 ILE 176 HB -0.14 -0.09 0.00 -0.04 1.89 1.63 1znbB1 ILE 176 HG12 0.13 0.00 -0.02 -0.04 1.49 1.56 1znbB1 ILE 176 HG13 -0.05 0.23 -0.43 -0.04 1.21 0.92 1znbB1 ILE 176 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 1znbB1 ILE 176 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.70 1znbB1 LEU 177 H 0.20 0.73 0.32 -0.55 8.37 9.08 1znbB1 LEU 177 HA 0.24 0.19 1.02 -0.75 4.35 5.04 1znbB1 LEU 177 HB2 0.34 0.01 -0.07 -0.04 1.64 1.88 1znbB1 LEU 177 HB3 0.19 0.00 0.16 -0.04 1.64 1.95 1znbB1 LEU 177 HG 0.03 -0.08 -0.45 -0.04 1.64 1.10 1znbB1 LEU 177 HD13 -0.46 0.04 -0.23 -0.04 0.93 0.23 1znbB1 LEU 177 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.72 1znbB1 PHE 178 H 0.18 0.81 0.23 -0.55 8.34 9.01 1znbB1 PHE 178 HA 0.01 0.11 0.88 -0.75 4.62 4.87 1znbB1 PHE 178 HB2 -0.02 0.02 0.01 -0.04 3.15 3.12 1znbB1 PHE 178 HB3 0.00 -0.00 0.19 -0.04 3.06 3.21 1znbB1 PHE 178 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.23 1znbB1 PHE 178 HE2 -0.05 0.09 -0.28 -0.04 7.38 7.10 1znbB1 PHE 178 HZ -0.08 0.19 -0.01 -0.04 7.32 7.37 1znbB1 GLY 179 H 0.09 0.44 0.07 -0.55 8.43 8.49 1znbB1 GLY 179 HA2 -0.08 0.04 0.50 -0.51 4.01 3.96 1znbB1 GLY 179 HA3 -0.01 0.02 0.23 -0.51 4.01 3.73 1znbB1 GLY 180 H -0.46 0.25 -0.15 -0.55 8.43 7.51 1znbB1 GLY 180 HA2 -0.54 0.13 0.13 -0.51 4.01 3.22 1znbB1 GLY 180 HA3 -0.46 0.07 0.37 -0.51 4.01 3.48 1znbB1 CYS 181 H -0.10 0.12 0.16 -0.55 8.50 8.13 1znbB1 CYS 181 HA -0.09 0.12 0.38 -0.75 4.58 4.23 1znbB1 CYS 181 HB2 -0.64 -0.06 0.07 -0.04 2.97 2.29 1znbB1 CYS 181 HB3 -0.91 0.08 0.12 -0.04 2.97 2.21 1znbB1 MET 182 H -0.11 0.24 -0.24 -0.55 8.47 7.81 1znbB1 MET 182 HA -0.10 -0.04 0.52 -0.75 4.52 4.14 1znbB1 MET 182 HB2 -0.19 -0.04 0.07 -0.04 2.15 1.96 1znbB1 MET 182 HB3 -0.19 -0.09 0.05 -0.04 2.03 1.76 1znbB1 MET 182 HG2 -0.00 0.23 -0.18 -0.04 2.63 2.64 1znbB1 MET 182 HG3 0.16 0.01 -0.62 -0.04 2.56 2.07 1znbB1 MET 182 HE3 -0.05 0.04 -0.22 -0.04 2.10 1.83 1znbB1 LEU 183 H 0.06 0.34 -0.32 -0.55 8.37 7.91 1znbB1 LEU 183 HA 0.18 0.14 0.75 -0.75 4.35 4.66 1znbB1 LEU 183 HB2 0.07 0.03 -0.03 -0.04 1.64 1.67 1znbB1 LEU 183 HB3 0.10 0.06 -0.15 -0.04 1.64 1.62 1znbB1 LEU 183 HG 0.07 -0.00 -0.24 -0.04 1.64 1.43 1znbB1 LEU 183 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.78 1znbB1 LEU 183 HD23 0.12 0.04 -0.13 -0.04 0.89 0.88 1znbB1 LYS 184 H 0.10 0.17 0.06 -0.55 8.42 8.20 1znbB1 LYS 184 HA 0.11 0.12 0.78 -0.75 4.32 4.58 1znbB1 LYS 184 HB2 0.03 0.01 -0.00 -0.04 1.87 1.87 1znbB1 LYS 184 HB3 0.08 -0.02 0.06 -0.04 1.79 1.86 1znbB1 LYS 184 HG2 0.10 -0.03 -0.21 -0.04 1.46 1.28 1znbB1 LYS 184 HG3 -0.04 0.04 -0.10 -0.04 1.46 1.32 1znbB1 LYS 184 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 1znbB1 LYS 184 HD3 0.13 -0.00 -0.05 -0.04 1.68 1.72 1znbB1 LYS 184 HE2 0.34 -0.01 -0.06 -0.04 2.99 3.21 1znbB1 LYS 184 HE3 0.10 0.08 -0.05 -0.04 2.99 3.08 1znbB1 ASP 185 H 0.10 0.13 0.15 -0.55 8.40 8.23 1znbB1 ASP 185 HA 0.08 0.21 0.63 -0.75 4.63 4.80 1znbB1 ASP 185 HB2 0.02 -0.01 0.19 -0.04 2.71 2.87 1znbB1 ASP 185 HB3 0.06 0.18 0.10 -0.04 2.70 2.99 1znbB1 ASN 186 H 0.00 0.21 0.10 -0.55 8.53 8.29 1znbB1 ASN 186 HA -0.18 0.14 0.27 -0.75 4.76 4.23 1znbB1 ASN 186 HB2 -0.07 -0.01 0.08 -0.04 2.88 2.84 1znbB1 ASN 186 HB3 -0.16 0.05 -0.07 -0.04 2.79 2.57 1znbB1 ASN 186 HD21 -0.00 -0.11 -0.00 -0.04 7.03 6.87 1znbB1 ASN 186 HD22 -0.04 0.08 0.02 -0.04 7.74 7.76 1znbB1 GLN 187 H -0.02 -0.03 -0.22 -0.55 8.47 7.65 1znbB1 GLN 187 HA -0.09 0.34 1.08 -0.75 4.36 4.93 1znbB1 GLN 187 HB2 -0.01 0.02 0.09 -0.04 2.15 2.20 1znbB1 GLN 187 HB3 -0.04 0.02 0.02 -0.04 2.02 1.98 1znbB1 GLN 187 HG2 -0.02 -0.10 0.04 -0.04 2.40 2.28 1znbB1 GLN 187 HG3 0.00 -0.00 -0.08 -0.04 2.39 2.27 1znbB1 GLN 187 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1znbB1 GLN 187 HE22 -0.00 -0.06 -0.00 -0.04 7.69 7.58 1znbB1 ALA 188 H 0.10 0.18 -0.30 -0.55 8.40 7.83 1znbB1 ALA 188 HA 0.06 -0.05 0.25 -0.75 4.34 3.84 1znbB1 ALA 188 HB3 0.09 0.02 0.05 -0.04 1.41 1.52 1znbB1 THR 189 H 0.04 -0.08 0.22 -0.55 8.28 7.92 1znbB1 THR 189 HA 0.05 0.33 0.91 -0.75 4.39 4.93 1znbB1 THR 189 HB 0.02 -0.02 0.09 -0.04 4.32 4.38 1znbB1 THR 189 HG23 0.05 0.05 -0.08 -0.04 1.22 1.20 1znbB1 SER 190 H 0.02 -0.07 0.16 -0.55 8.46 8.02 1znbB1 SER 190 HA 0.02 0.22 0.76 -0.75 4.49 4.74 1znbB1 SER 190 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1znbB1 SER 190 HB3 0.02 -0.11 0.02 -0.04 3.93 3.83 1znbB1 ILE 191 H 0.01 0.18 0.14 -0.55 8.25 8.03 1znbB1 ILE 191 HA -0.11 0.11 0.34 -0.75 4.18 3.77 1znbB1 ILE 191 HB -0.15 0.06 0.05 -0.04 1.89 1.81 1znbB1 ILE 191 HG12 -0.02 -0.00 -0.11 -0.04 1.49 1.31 1znbB1 ILE 191 HG13 -0.43 0.01 -0.01 -0.04 1.21 0.75 1znbB1 ILE 191 HG23 -0.27 0.04 -0.02 -0.04 0.93 0.64 1znbB1 ILE 191 HD13 -0.51 -0.00 -0.03 -0.04 0.88 0.30 1znbB1 GLY 192 H 0.02 -0.05 -0.24 -0.55 8.43 7.62 1znbB1 GLY 192 HA2 0.02 -0.01 0.24 -0.51 4.01 3.76 1znbB1 GLY 192 HA3 0.06 0.12 0.46 -0.51 4.01 4.14 1znbB1 ASN 193 H 0.07 0.13 0.13 -0.55 8.53 8.31 1znbB1 ASN 193 HA 0.02 -0.01 0.39 -0.75 4.76 4.41 1znbB1 ASN 193 HB2 -0.00 0.04 0.15 -0.04 2.88 3.02 1znbB1 ASN 193 HB3 0.10 0.03 0.23 -0.04 2.79 3.12 1znbB1 ASN 193 HD21 -0.24 -0.01 0.01 -0.04 7.03 6.75 1znbB1 ASN 193 HD22 -0.14 0.02 0.04 -0.04 7.74 7.62 1znbB1 ILE 194 H 0.01 0.18 0.24 -0.55 8.25 8.14 1znbB1 ILE 194 HA -0.02 0.24 0.93 -0.75 4.18 4.58 1znbB1 ILE 194 HB -0.01 -0.05 0.17 -0.04 1.89 1.96 1znbB1 ILE 194 HG12 -0.01 0.01 0.08 -0.04 1.49 1.53 1znbB1 ILE 194 HG13 0.01 -0.00 -0.07 -0.04 1.21 1.11 1znbB1 ILE 194 HG23 -0.04 0.09 -0.17 -0.04 0.93 0.77 1znbB1 ILE 194 HD13 -0.18 0.01 -0.01 -0.04 0.88 0.66 1znbB1 SER 195 H 0.01 0.07 -0.09 -0.55 8.46 7.89 1znbB1 SER 195 HA 0.04 0.13 0.37 -0.75 4.49 4.27 1znbB1 SER 195 HB2 0.08 0.06 0.08 -0.04 3.95 4.14 1znbB1 SER 195 HB3 0.04 -0.00 0.11 -0.04 3.93 4.04 1znbB1 ASP 196 H -0.02 0.08 -0.21 -0.55 8.40 7.71 1znbB1 ASP 196 HA 0.08 0.33 1.02 -0.75 4.63 5.30 1znbB1 ASP 196 HB2 0.37 0.00 0.01 -0.04 2.71 3.04 1znbB1 ASP 196 HB3 -0.07 0.00 0.18 -0.04 2.70 2.77 1znbB1 ALA 197 H -0.06 0.33 -0.37 -0.55 8.40 7.75 1znbB1 ALA 197 HA -0.25 0.09 -0.08 -0.75 4.34 3.34 1znbB1 ALA 197 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1znbB1 ASP 198 H -0.13 0.66 0.01 -0.55 8.40 8.40 1znbB1 ASP 198 HA 0.04 0.25 0.87 -0.75 4.63 5.04 1znbB1 ASP 198 HB2 0.01 0.10 0.03 -0.04 2.71 2.81 1znbB1 ASP 198 HB3 0.01 -0.08 0.12 -0.04 2.70 2.70 1znbB1 VAL 199 H 0.13 0.29 -0.18 -0.55 8.24 7.93 1znbB1 VAL 199 HA 0.41 0.07 0.39 -0.75 4.13 4.25 1znbB1 VAL 199 HB 0.16 0.01 0.06 -0.04 2.12 2.31 1znbB1 VAL 199 HG13 0.23 0.03 -0.13 -0.04 0.97 1.06 1znbB1 VAL 199 HG23 0.07 0.02 -0.02 -0.04 0.95 0.97 1znbB1 THR 200 H 0.12 0.05 -0.24 -0.55 8.28 7.66 1znbB1 THR 200 HA 0.09 0.15 0.40 -0.75 4.39 4.27 1znbB1 THR 200 HB 0.06 0.04 0.03 -0.04 4.32 4.41 1znbB1 THR 200 HG23 0.07 0.01 0.01 -0.04 1.22 1.27 1znbB1 ALA 201 H 0.11 0.07 -0.27 -0.55 8.40 7.76 1znbB1 ALA 201 HA 0.07 0.10 0.52 -0.75 4.34 4.28 1znbB1 ALA 201 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 1znbB1 TRP 202 H 0.30 0.43 -0.11 -0.55 7.97 8.04 1znbB1 TRP 202 HA -0.01 0.14 0.47 -0.75 4.62 4.47 1znbB1 TRP 202 HB2 -0.01 0.07 0.03 -0.04 3.23 3.28 1znbB1 TRP 202 HB3 -0.00 0.14 0.07 -0.04 3.23 3.39 1znbB1 TRP 202 HD1 -0.01 -0.07 0.06 -0.04 7.22 7.15 1znbB1 TRP 202 HE1 -0.00 0.51 0.14 -0.04 10.20 10.80 1znbB1 TRP 202 HE3 -0.05 -0.03 -0.19 -0.04 7.59 7.28 1znbB1 TRP 202 HZ2 0.02 0.11 -0.01 -0.04 7.44 7.51 1znbB1 TRP 202 HZ3 -0.08 0.01 -0.11 -0.04 7.13 6.91 1znbB1 TRP 202 HH2 0.06 0.16 -0.03 -0.04 7.19 7.34 1znbB1 PRO 203 HA 0.01 0.03 0.46 -0.51 4.44 4.43 1znbB1 PRO 203 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 1znbB1 PRO 203 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1znbB1 PRO 203 HG2 0.02 0.07 0.01 -0.04 2.03 2.09 1znbB1 PRO 203 HG3 -0.05 -0.02 -0.01 -0.04 2.03 1.91 1znbB1 PRO 203 HD2 0.10 0.25 -0.32 -0.04 3.68 3.67 1znbB1 PRO 203 HD3 0.18 0.29 -0.06 -0.04 3.65 4.01 1znbB1 LYS 204 H 0.07 0.36 -0.09 -0.55 8.42 8.20 1znbB1 LYS 204 HA 0.01 0.04 0.60 -0.75 4.32 4.22 1znbB1 LYS 204 HB2 0.02 0.01 0.13 -0.04 1.87 1.98 1znbB1 LYS 204 HB3 0.03 0.12 0.10 -0.04 1.79 1.99 1znbB1 LYS 204 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1znbB1 LYS 204 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 1znbB1 LYS 204 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1znbB1 LYS 204 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1znbB1 LYS 204 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1znbB1 LYS 204 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1znbB1 THR 205 H 0.08 0.49 -0.09 -0.55 8.28 8.21 1znbB1 THR 205 HA -0.02 0.13 0.50 -0.75 4.39 4.23 1znbB1 THR 205 HB 0.11 0.14 0.05 -0.04 4.32 4.59 1znbB1 THR 205 HG23 -0.06 -0.02 -0.36 -0.04 1.22 0.74 1znbB1 LEU 206 H 0.14 0.56 -0.13 -0.55 8.37 8.40 1znbB1 LEU 206 HA 0.09 -0.02 0.40 -0.75 4.35 4.07 1znbB1 LEU 206 HB2 0.05 0.13 0.18 -0.04 1.64 1.96 1znbB1 LEU 206 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 1znbB1 LEU 206 HG 0.37 0.21 0.06 -0.04 1.64 2.23 1znbB1 LEU 206 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.59 1znbB1 LEU 206 HD23 0.21 0.03 -0.01 -0.04 0.89 1.07 1znbB1 ASP 207 H 0.02 0.50 -0.18 -0.55 8.40 8.19 1znbB1 ASP 207 HA -0.01 -0.02 0.43 -0.75 4.63 4.27 1znbB1 ASP 207 HB2 -0.01 0.16 0.25 -0.04 2.71 3.07 1znbB1 ASP 207 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.61 1znbB1 LYS 208 H -0.02 0.45 -0.35 -0.55 8.42 7.94 1znbB1 LYS 208 HA -0.10 0.01 0.40 -0.75 4.32 3.88 1znbB1 LYS 208 HB2 -0.07 0.14 0.19 -0.04 1.87 2.09 1znbB1 LYS 208 HB3 -0.12 -0.08 0.05 -0.04 1.79 1.60 1znbB1 LYS 208 HG2 -0.07 -0.08 0.03 -0.04 1.46 1.29 1znbB1 LYS 208 HG3 -0.05 0.20 0.09 -0.04 1.46 1.67 1znbB1 LYS 208 HD2 -0.07 0.24 0.13 -0.04 1.69 1.94 1znbB1 LYS 208 HD3 -0.08 -0.08 0.05 -0.04 1.68 1.54 1znbB1 LYS 208 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.85 1znbB1 LYS 208 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1znbB1 VAL 209 H -0.01 0.53 -0.13 -0.55 8.24 8.07 1znbB1 VAL 209 HA -0.01 -0.00 0.37 -0.75 4.13 3.74 1znbB1 VAL 209 HB 0.07 0.07 0.10 -0.04 2.12 2.32 1znbB1 VAL 209 HG13 0.20 -0.02 -0.17 -0.04 0.97 0.94 1znbB1 VAL 209 HG23 0.09 0.04 -0.08 -0.04 0.95 0.96 1znbB1 LYS 210 H -0.01 0.66 -0.11 -0.55 8.42 8.41 1znbB1 LYS 210 HA 0.01 -0.02 0.32 -0.75 4.32 3.87 1znbB1 LYS 210 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1znbB1 LYS 210 HB3 -0.03 0.14 0.16 -0.04 1.79 2.02 1znbB1 LYS 210 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.33 1znbB1 LYS 210 HG3 -0.03 0.03 -0.19 -0.04 1.46 1.23 1znbB1 LYS 210 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1znbB1 LYS 210 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 1znbB1 LYS 210 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1znbB1 LYS 210 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1znbB1 ALA 211 H -0.10 0.53 -0.20 -0.55 8.40 8.09 1znbB1 ALA 211 HA -0.11 -0.02 0.29 -0.75 4.34 3.74 1znbB1 ALA 211 HB3 -0.13 0.01 0.06 -0.04 1.41 1.32 1znbB1 LYS 212 H -0.37 0.41 -0.28 -0.55 8.42 7.63 1znbB1 LYS 212 HA -0.52 0.06 0.66 -0.75 4.32 3.77 1znbB1 LYS 212 HB2 -0.66 0.11 0.10 -0.04 1.87 1.39 1znbB1 LYS 212 HB3 -1.61 0.02 0.03 -0.04 1.79 0.18 1znbB1 LYS 212 HG2 -1.71 -0.05 -0.07 -0.04 1.46 -0.41 1znbB1 LYS 212 HG3 -0.74 -0.03 0.05 -0.04 1.46 0.70 1znbB1 LYS 212 HD2 -0.70 0.04 -0.07 -0.04 1.69 0.91 1znbB1 LYS 212 HD3 -1.24 -0.05 -0.11 -0.04 1.68 0.25 1znbB1 LYS 212 HE2 -0.50 0.01 -0.04 -0.04 2.99 2.42 1znbB1 LYS 212 HE3 -1.21 -0.03 -0.08 -0.04 2.99 1.62 1znbB1 PHE 213 H -0.34 0.48 -0.27 -0.55 8.34 7.65 1znbB1 PHE 213 HA -0.65 0.15 0.93 -0.75 4.62 4.30 1znbB1 PHE 213 HB2 -0.42 0.06 0.11 -0.04 3.15 2.86 1znbB1 PHE 213 HB3 -1.33 -0.12 0.04 -0.04 3.06 1.61 1znbB1 PHE 213 HD2 -1.35 0.09 -0.07 -0.04 7.28 5.91 1znbB1 PHE 213 HE2 -0.40 -0.03 -0.11 -0.04 7.38 6.81 1znbB1 PHE 213 HZ -0.38 -0.02 -0.14 -0.04 7.32 6.74 1znbB1 PRO 214 HA -0.01 0.10 0.49 -0.51 4.44 4.51 1znbB1 PRO 214 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.21 1znbB1 PRO 214 HB3 -0.06 0.08 0.08 -0.04 2.02 2.08 1znbB1 PRO 214 HG2 -0.04 -0.06 0.02 -0.04 2.03 1.91 1znbB1 PRO 214 HG3 -0.08 0.06 0.02 -0.04 2.03 1.99 1znbB1 PRO 214 HD2 -0.22 0.24 -0.26 -0.04 3.68 3.39 1znbB1 PRO 214 HD3 -0.19 0.35 -0.36 -0.04 3.65 3.41 1znbB1 SER 215 H 0.04 0.09 -0.33 -0.55 8.46 7.72 1znbB1 SER 215 HA 0.09 0.15 0.49 -0.75 4.49 4.47 1znbB1 SER 215 HB2 0.15 0.01 0.09 -0.04 3.95 4.17 1znbB1 SER 215 HB3 0.12 -0.02 0.02 -0.04 3.93 4.02 1znbB1 ALA 216 H 0.15 0.33 -0.48 -0.55 8.40 7.86 1znbB1 ALA 216 HA 0.50 -0.01 0.27 -0.75 4.34 4.35 1znbB1 ALA 216 HB3 0.20 -0.01 -0.06 -0.04 1.41 1.50 1znbB1 ARG 217 H 0.11 0.73 0.48 -0.55 8.46 9.23 1znbB1 ARG 217 HA -0.10 0.04 0.73 -0.75 4.34 4.26 1znbB1 ARG 217 HB2 -0.09 0.02 0.24 -0.04 1.90 2.03 1znbB1 ARG 217 HB3 -0.10 0.12 0.35 -0.04 1.80 2.12 1znbB1 ARG 217 HG2 -1.00 -0.03 -0.15 -0.04 1.67 0.45 1znbB1 ARG 217 HG3 -0.34 -0.06 0.09 -0.04 1.67 1.32 1znbB1 ARG 217 HD2 -0.11 0.05 0.09 -0.04 3.22 3.21 1znbB1 ARG 217 HD3 -0.12 0.00 0.05 -0.04 3.22 3.12 1znbB1 TYR 218 H 0.08 0.30 0.35 -0.55 8.29 8.48 1znbB1 TYR 218 HA 0.12 0.41 1.08 -0.75 4.56 5.42 1znbB1 TYR 218 HB2 -0.03 -0.08 0.10 -0.04 3.06 3.01 1znbB1 TYR 218 HB3 -0.01 -0.02 -0.01 -0.04 2.98 2.90 1znbB1 TYR 218 HD2 0.08 0.07 0.04 -0.04 7.15 7.29 1znbB1 TYR 218 HE2 0.08 0.09 0.05 -0.04 6.85 7.03 1znbB1 VAL 219 H 0.30 0.68 0.15 -0.55 8.24 8.82 1znbB1 VAL 219 HA 0.18 0.22 0.81 -0.75 4.13 4.59 1znbB1 VAL 219 HB 0.16 0.06 -0.20 -0.04 2.12 2.10 1znbB1 VAL 219 HG13 0.12 -0.02 -0.25 -0.04 0.97 0.78 1znbB1 VAL 219 HG23 0.15 -0.02 -0.42 -0.04 0.95 0.62 1znbB1 VAL 220 H 0.20 0.63 0.32 -0.55 8.24 8.84 1znbB1 VAL 220 HA 0.20 0.17 0.93 -0.75 4.13 4.68 1znbB1 VAL 220 HB 0.29 -0.11 0.15 -0.04 2.12 2.40 1znbB1 VAL 220 HG13 0.03 0.06 -0.12 -0.04 0.97 0.90 1znbB1 VAL 220 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 1znbB1 PRO 221 HA 0.09 0.17 0.52 -0.51 4.44 4.71 1znbB1 PRO 221 HB2 0.09 0.09 -0.21 -0.04 2.28 2.22 1znbB1 PRO 221 HB3 0.11 0.02 -0.51 -0.04 2.02 1.60 1znbB1 PRO 221 HG2 0.09 0.01 -0.59 -0.04 2.03 1.50 1znbB1 PRO 221 HG3 0.09 0.06 -0.37 -0.04 2.03 1.77 1znbB1 PRO 221 HD2 0.15 0.08 -0.09 -0.04 3.68 3.77 1znbB1 PRO 221 HD3 0.15 0.15 -0.00 -0.04 3.65 3.91 1znbB1 GLY 222 H 0.01 0.46 -0.23 -0.55 8.43 8.12 1znbB1 GLY 222 HA2 0.01 0.11 0.39 -0.51 4.01 4.02 1znbB1 GLY 222 HA3 -0.17 -0.09 0.17 -0.51 4.01 3.41 1znbB1 HIS 223 H 0.05 0.22 -0.19 -0.55 8.41 7.95 1znbB1 HIS 223 HA 0.03 0.11 0.68 -0.75 4.63 4.69 1znbB1 HIS 223 HB2 0.03 -0.05 0.01 -0.04 3.26 3.21 1znbB1 HIS 223 HB3 0.02 0.05 0.01 -0.04 3.20 3.24 1znbB1 HIS 223 HD2 -0.03 -0.00 -0.07 -0.04 6.97 6.82 1znbB1 HIS 223 HE1 0.02 -0.07 0.01 -0.04 7.75 7.68 1znbB1 GLY 224 H 0.09 0.14 0.02 -0.55 8.43 8.12 1znbB1 GLY 224 HA2 0.05 0.01 0.32 -0.51 4.01 3.87 1znbB1 GLY 224 HA3 0.06 0.08 0.76 -0.51 4.01 4.41 1znbB1 ASP 225 H -0.00 0.01 0.15 -0.55 8.40 8.01 1znbB1 ASP 225 HA -0.03 0.09 0.37 -0.75 4.63 4.30 1znbB1 ASP 225 HB2 -0.09 -0.11 0.10 -0.04 2.71 2.57 1znbB1 ASP 225 HB3 -0.23 0.18 0.07 -0.04 2.70 2.68 1znbB1 TYR 226 H -0.21 0.08 0.19 -0.55 8.29 7.80 1znbB1 TYR 226 HA 0.04 0.14 0.63 -0.75 4.56 4.62 1znbB1 TYR 226 HB2 0.01 0.09 0.11 -0.04 3.06 3.23 1znbB1 TYR 226 HB3 -0.04 -0.02 0.11 -0.04 2.98 2.99 1znbB1 TYR 226 HD2 -0.07 0.05 -0.03 -0.04 7.15 7.06 1znbB1 TYR 226 HE2 -0.31 0.02 -0.02 -0.04 6.85 6.50 1znbB1 GLY 227 H 0.26 0.58 0.33 -0.55 8.43 9.05 1znbB1 GLY 227 HA2 0.10 0.14 0.38 -0.51 4.01 4.12 1znbB1 GLY 227 HA3 0.08 -0.07 0.54 -0.51 4.01 4.04 1znbB1 GLY 228 H 0.10 0.03 0.17 -0.55 8.43 8.19 1znbB1 GLY 228 HA2 0.15 0.33 0.77 -0.51 4.01 4.75 1znbB1 GLY 228 HA3 0.09 0.09 0.43 -0.51 4.01 4.10 1znbB1 THR 229 H 0.07 0.36 0.09 -0.55 8.28 8.26 1znbB1 THR 229 HA 0.08 0.07 0.29 -0.75 4.39 4.08 1znbB1 THR 229 HB 0.05 -0.01 0.09 -0.04 4.32 4.41 1znbB1 THR 229 HG23 0.07 0.09 0.04 -0.04 1.22 1.38 1znbB1 GLU 230 H 0.05 0.09 -0.35 -0.55 8.60 7.84 1znbB1 GLU 230 HA 0.04 0.07 0.34 -0.75 4.29 3.99 1znbB1 GLU 230 HB2 0.03 0.04 0.09 -0.04 2.09 2.20 1znbB1 GLU 230 HB3 0.03 0.04 0.09 -0.04 1.99 2.10 1znbB1 GLU 230 HG2 0.03 0.04 -0.17 -0.04 2.34 2.19 1znbB1 GLU 230 HG3 0.00 0.07 -0.01 -0.04 2.34 2.36 1znbB1 LEU 231 H 0.08 0.44 -0.28 -0.55 8.37 8.07 1znbB1 LEU 231 HA 0.13 0.04 0.26 -0.75 4.35 4.01 1znbB1 LEU 231 HB2 0.10 0.09 0.02 -0.04 1.64 1.81 1znbB1 LEU 231 HB3 0.11 0.07 -0.04 -0.04 1.64 1.73 1znbB1 LEU 231 HG 0.09 -0.05 0.03 -0.04 1.64 1.66 1znbB1 LEU 231 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 1znbB1 LEU 231 HD23 0.11 0.07 -0.09 -0.04 0.89 0.94 1znbB1 ILE 232 H 0.07 0.49 -0.30 -0.55 8.25 7.97 1znbB1 ILE 232 HA 0.07 0.05 0.36 -0.75 4.18 3.90 1znbB1 ILE 232 HB 0.05 0.09 0.10 -0.04 1.89 2.08 1znbB1 ILE 232 HG12 0.08 -0.03 -0.08 -0.04 1.49 1.43 1znbB1 ILE 232 HG13 0.08 -0.08 -0.01 -0.04 1.21 1.16 1znbB1 ILE 232 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 1znbB1 ILE 232 HD13 0.07 0.01 -0.09 -0.04 0.88 0.84 1znbB1 GLU 233 H 0.05 0.27 -0.06 -0.55 8.60 8.31 1znbB1 GLU 233 HA 0.00 0.06 0.47 -0.75 4.29 4.06 1znbB1 GLU 233 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 1znbB1 GLU 233 HB3 0.02 -0.00 -0.00 -0.04 1.99 1.96 1znbB1 GLU 233 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1znbB1 GLU 233 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 1znbB1 HIS 234 H 0.12 0.52 -0.14 -0.55 8.41 8.36 1znbB1 HIS 234 HA -0.02 0.04 0.38 -0.75 4.63 4.28 1znbB1 HIS 234 HB2 0.00 -0.01 0.02 -0.04 3.26 3.23 1znbB1 HIS 234 HB3 0.00 0.06 -0.01 -0.04 3.20 3.20 1znbB1 HIS 234 HD2 0.00 0.14 -0.29 -0.04 6.97 6.78 1znbB1 HIS 234 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.63 1znbB1 THR 235 H -0.01 0.57 -0.21 -0.55 8.28 8.08 1znbB1 THR 235 HA -0.24 0.02 0.41 -0.75 4.39 3.83 1znbB1 THR 235 HB -0.02 0.12 0.17 -0.04 4.32 4.56 1znbB1 THR 235 HG23 -0.09 0.07 -0.02 -0.04 1.22 1.14 1znbB1 LYS 236 H -0.09 0.49 -0.20 -0.55 8.42 8.06 1znbB1 LYS 236 HA -0.21 -0.03 0.36 -0.75 4.32 3.68 1znbB1 LYS 236 HB2 -0.05 0.06 0.15 -0.04 1.87 1.99 1znbB1 LYS 236 HB3 -0.06 0.10 0.20 -0.04 1.79 2.00 1znbB1 LYS 236 HG2 -0.07 -0.03 -0.06 -0.04 1.46 1.26 1znbB1 LYS 236 HG3 -0.06 -0.07 0.11 -0.04 1.46 1.40 1znbB1 LYS 236 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1znbB1 LYS 236 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1znbB1 LYS 236 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1znbB1 LYS 236 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 1znbB1 GLN 237 H -0.14 0.53 -0.30 -0.55 8.47 8.02 1znbB1 GLN 237 HA -0.09 -0.03 0.31 -0.75 4.36 3.80 1znbB1 GLN 237 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.16 1znbB1 GLN 237 HB3 -0.15 0.25 0.19 -0.04 2.02 2.26 1znbB1 GLN 237 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.33 1znbB1 GLN 237 HG3 -0.07 0.01 -0.25 -0.04 2.39 2.03 1znbB1 GLN 237 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 1znbB1 GLN 237 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 1znbB1 ILE 238 H -0.30 0.49 -0.17 -0.55 8.25 7.72 1znbB1 ILE 238 HA -0.15 0.03 0.34 -0.75 4.18 3.66 1znbB1 ILE 238 HB -0.32 0.14 0.09 -0.04 1.89 1.76 1znbB1 ILE 238 HG12 -0.19 0.00 -0.13 -0.04 1.49 1.13 1znbB1 ILE 238 HG13 -0.55 0.17 0.00 -0.04 1.21 0.79 1znbB1 ILE 238 HG23 -0.16 0.01 -0.41 -0.04 0.93 0.32 1znbB1 ILE 238 HD13 -0.18 0.02 -0.32 -0.04 0.88 0.36 1znbB1 VAL 239 H -0.34 0.54 -0.22 -0.55 8.24 7.68 1znbB1 VAL 239 HA -0.28 -0.02 0.42 -0.75 4.13 3.50 1znbB1 VAL 239 HB -0.42 0.09 0.11 -0.04 2.12 1.86 1znbB1 VAL 239 HG13 -0.22 -0.04 -0.03 -0.04 0.97 0.63 1znbB1 VAL 239 HG23 -1.50 0.05 -0.04 -0.04 0.95 -0.58 1znbB1 ASN 240 H -0.14 0.73 0.02 -0.55 8.53 8.59 1znbB1 ASN 240 HA -0.03 -0.00 0.45 -0.75 4.76 4.42 1znbB1 ASN 240 HB2 -0.07 0.13 0.15 -0.04 2.88 3.05 1znbB1 ASN 240 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.68 1znbB1 ASN 240 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1znbB1 ASN 240 HD22 -0.04 -0.00 -0.05 -0.04 7.74 7.61 1znbB1 GLN 241 H -0.07 0.70 -0.16 -0.55 8.47 8.40 1znbB1 GLN 241 HA -0.04 -0.00 0.48 -0.75 4.36 4.05 1znbB1 GLN 241 HB2 -0.04 0.04 0.11 -0.04 2.15 2.22 1znbB1 GLN 241 HB3 -0.04 0.13 0.13 -0.04 2.02 2.20 1znbB1 GLN 241 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.33 1znbB1 GLN 241 HG3 -0.02 -0.02 -0.10 -0.04 2.39 2.20 1znbB1 GLN 241 HE21 -0.04 0.01 0.00 -0.04 6.97 6.90 1znbB1 GLN 241 HE22 -0.04 -0.02 0.05 -0.04 7.69 7.63 1znbB1 TYR 242 H 0.05 0.47 -0.24 -0.55 8.29 8.01 1znbB1 TYR 242 HA -0.04 -0.01 0.41 -0.75 4.56 4.17 1znbB1 TYR 242 HB2 -0.09 -0.00 0.14 -0.04 3.06 3.06 1znbB1 TYR 242 HB3 -0.10 0.13 0.22 -0.04 2.98 3.18 1znbB1 TYR 242 HD2 -0.01 0.00 -0.08 -0.04 7.15 7.02 1znbB1 TYR 242 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 1znbB1 ILE 243 H 0.07 0.57 -0.09 -0.55 8.25 8.25 1znbB1 ILE 243 HA -0.03 -0.02 0.31 -0.75 4.18 3.68 1znbB1 ILE 243 HB 0.01 0.10 0.16 -0.04 1.89 2.12 1znbB1 ILE 243 HG12 0.13 -0.11 -0.07 -0.04 1.49 1.40 1znbB1 ILE 243 HG13 0.16 0.09 0.05 -0.04 1.21 1.47 1znbB1 ILE 243 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1znbB1 ILE 243 HD13 0.05 0.05 -0.07 -0.04 0.88 0.86 1znbB1 GLU 244 H -0.05 0.53 -0.17 -0.55 8.60 8.36 1znbB1 GLU 244 HA -0.05 0.04 0.41 -0.75 4.29 3.94 1znbB1 GLU 244 HB2 -0.03 -0.00 0.14 -0.04 2.09 2.15 1znbB1 GLU 244 HB3 -0.05 0.09 0.19 -0.04 1.99 2.18 1znbB1 GLU 244 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.14 1znbB1 GLU 244 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.29 1znbB1 SER 245 H -0.13 0.53 -0.19 -0.55 8.46 8.12 1znbB1 SER 245 HA -0.08 0.02 0.43 -0.75 4.49 4.11 1znbB1 SER 245 HB2 -0.09 -0.10 0.10 -0.04 3.95 3.82 1znbB1 SER 245 HB3 -0.09 0.03 0.12 -0.04 3.93 3.95 1znbB1 THR 246 H -0.23 0.41 -0.36 -0.55 8.28 7.55 1znbB1 THR 246 HA -0.13 0.13 0.86 -0.75 4.39 4.49 1znbB1 THR 246 HB -0.14 -0.09 0.18 -0.04 4.32 4.23 1znbB1 THR 246 HG23 -0.47 -0.01 -0.07 -0.04 1.22 0.63 1znbB1 SER 247 H -0.08 0.45 -0.42 -0.55 8.46 7.86 1znbB1 SER 247 HA -0.03 0.05 0.77 -0.75 4.49 4.53 1znbB1 SER 247 HB2 -0.04 0.05 0.26 -0.04 3.95 4.19 1znbB1 SER 247 HB3 -0.02 -0.11 0.10 -0.04 3.93 3.86 1znbB1 LYS 248 H -0.03 0.20 -0.02 -0.55 8.42 8.02 1znbB1 LYS 248 HA -0.02 0.15 0.69 -0.75 4.32 4.38 1znbB1 LYS 248 HB2 -0.03 0.05 0.07 -0.04 1.87 1.92 1znbB1 LYS 248 HB3 -0.04 -0.00 -0.43 -0.04 1.79 1.27 1znbB1 LYS 248 HG2 -0.02 -0.10 -0.43 -0.04 1.46 0.87 1znbB1 LYS 248 HG3 -0.02 0.04 -0.23 -0.04 1.46 1.20 1znbB1 LYS 248 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 1znbB1 LYS 248 HD3 -0.04 0.03 -0.06 -0.04 1.68 1.57 1znbB1 LYS 248 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1znbB1 LYS 248 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1znbB1 PRO 249 HA -0.01 0.06 0.12 -0.51 4.44 4.11 1znbB1 PRO 249 HB2 -0.01 0.03 0.07 -0.04 2.28 2.32 1znbB1 PRO 249 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 1znbB1 PRO 249 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 1znbB1 PRO 249 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1znbB1 PRO 249 HD2 -0.02 0.21 0.27 -0.04 3.68 4.09 1znbB1 PRO 249 HD3 -0.01 0.11 0.14 -0.04 3.65 3.84