============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 6 1.000 44.108 9.035 65.603 -99.200 -91.000 TRP 16 1.040 47.856 0.132 60.875 -99.200 -91.000 TRP6 16 1.020 49.645 1.645 60.370 -99.200 -91.000 HIS 17 0.900 51.041 5.310 66.698 -99.200 -91.000 PHE 35 1.000 53.416 6.307 49.989 -99.200 -91.000 TRP 38 1.040 58.688 10.776 41.706 -99.200 -91.000 TRP6 38 1.020 57.001 12.345 41.060 -99.200 -91.000 TYR 57 0.840 62.751 17.358 42.377 -99.200 -91.000 HIS 59 0.900 62.127 13.857 35.964 -99.200 -91.000 TYR 70 0.840 44.923 17.428 36.370 -99.200 -91.000 TRP 73 1.040 52.069 21.495 37.864 -99.200 -91.000 TRP6 73 1.020 51.317 19.257 37.468 -99.200 -91.000 PHE 92 1.000 42.025 24.678 49.564 -99.200 -91.000 HIS 96 0.900 37.579 18.894 49.206 -99.200 -91.000 HIS 98 0.900 38.998 16.475 45.080 -99.200 -91.000 PHE 105 1.000 57.374 15.739 44.454 -99.200 -91.000 PHE 106 1.000 54.240 18.591 51.572 -99.200 -91.000 PHE 113 1.000 51.443 14.461 52.569 -99.200 -91.000 HIS 116 0.900 36.090 10.114 56.028 -99.200 -91.000 PHE 122 1.000 43.500 4.749 56.565 -99.200 -91.000 HIS 137 0.900 35.176 7.246 44.656 -99.200 -91.000 HIS 140 0.900 41.114 15.429 49.505 -99.200 -91.000 TRP 141 1.040 41.167 16.884 56.234 -99.200 -91.000 TRP6 141 1.020 40.239 14.989 57.346 -99.200 -91.000 PHE 142 1.000 46.226 19.770 51.336 -99.200 -91.000 PHE 150 1.000 52.923 24.416 52.781 -99.200 -91.000 PHE 156 1.000 46.906 27.213 39.334 -99.200 -91.000 TRP 162 1.040 35.791 22.156 43.292 -99.200 -91.000 TRP6 162 1.020 35.340 22.361 45.637 -99.200 -91.000 PHE 166 1.000 30.452 13.647 52.465 -99.200 -91.000 TYR 175 0.840 40.771 14.669 62.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrrA2 SER 1 HA -0.02 -0.06 0.21 -0.75 4.49 3.87 1zrrA2 SER 1 HB2 -0.02 0.06 -0.12 -0.04 3.95 3.83 1zrrA2 SER 1 HB3 -0.02 -0.05 -0.03 -0.04 3.93 3.78 1zrrA2 ALA 2 H -0.00 0.25 0.10 -0.55 8.40 8.20 1zrrA2 ALA 2 HA -0.02 0.12 0.81 -0.75 4.34 4.50 1zrrA2 ALA 2 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1zrrA2 LEU 3 H 0.01 0.28 0.19 -0.55 8.37 8.30 1zrrA2 LEU 3 HA 0.07 -0.03 0.77 -0.75 4.35 4.40 1zrrA2 LEU 3 HB2 0.08 0.07 -0.06 -0.04 1.64 1.69 1zrrA2 LEU 3 HB3 0.35 0.03 0.03 -0.04 1.64 2.01 1zrrA2 LEU 3 HG 0.15 0.03 -0.33 -0.04 1.64 1.45 1zrrA2 LEU 3 HD13 -0.00 0.04 -0.15 -0.04 0.93 0.78 1zrrA2 LEU 3 HD23 -0.47 -0.02 -0.09 -0.04 0.89 0.27 1zrrA2 THR 4 H 0.08 0.60 0.38 -0.55 8.28 8.79 1zrrA2 THR 4 HA 0.06 0.14 1.11 -0.75 4.39 4.94 1zrrA2 THR 4 HB 0.21 0.01 0.04 -0.04 4.32 4.54 1zrrA2 THR 4 HG23 0.02 0.00 0.01 -0.04 1.22 1.21 1zrrA2 ILE 5 H -0.27 0.33 0.32 -0.55 8.25 8.08 1zrrA2 ILE 5 HA -0.34 0.16 1.10 -0.75 4.18 4.35 1zrrA2 ILE 5 HB -0.26 -0.07 0.20 -0.04 1.89 1.72 1zrrA2 ILE 5 HG12 -0.73 -0.05 -0.05 -0.04 1.49 0.62 1zrrA2 ILE 5 HG13 -0.14 -0.04 -0.40 -0.04 1.21 0.60 1zrrA2 ILE 5 HG23 -1.26 0.00 0.06 -0.04 0.93 -0.31 1zrrA2 ILE 5 HD13 -0.85 -0.01 -0.07 -0.04 0.88 -0.09 1zrrA2 PHE 6 H -0.04 0.43 0.28 -0.55 8.34 8.45 1zrrA2 PHE 6 HA -0.00 0.04 1.09 -0.75 4.62 5.00 1zrrA2 PHE 6 HB2 0.03 -0.06 0.02 -0.04 3.15 3.10 1zrrA2 PHE 6 HB3 0.06 0.13 0.19 -0.04 3.06 3.40 1zrrA2 PHE 6 HD2 -0.01 0.05 -0.43 -0.04 7.28 6.85 1zrrA2 PHE 6 HE2 0.01 -0.02 -0.19 -0.04 7.38 7.14 1zrrA2 PHE 6 HZ 0.01 -0.05 -0.07 -0.04 7.32 7.16 1zrrA2 SER 7 H 0.21 0.38 0.28 -0.55 8.46 8.78 1zrrA2 SER 7 HA 0.10 0.11 0.77 -0.75 4.49 4.71 1zrrA2 SER 7 HB2 0.10 0.06 0.16 -0.04 3.95 4.24 1zrrA2 SER 7 HB3 0.09 -0.15 0.22 -0.04 3.93 4.05 1zrrA2 VAL 8 H 0.10 0.19 0.09 -0.55 8.24 8.07 1zrrA2 VAL 8 HA 0.11 0.19 0.50 -0.75 4.13 4.18 1zrrA2 VAL 8 HB 0.12 0.02 -0.12 -0.04 2.12 2.09 1zrrA2 VAL 8 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1zrrA2 VAL 8 HG23 0.13 -0.02 -0.18 -0.04 0.95 0.85 1zrrA2 LYS 9 H 0.08 -0.01 -0.03 -0.55 8.42 7.90 1zrrA2 LYS 9 HA 0.05 0.11 0.46 -0.75 4.32 4.19 1zrrA2 LYS 9 HB2 0.06 -0.04 0.09 -0.04 1.87 1.94 1zrrA2 LYS 9 HB3 0.04 0.03 0.02 -0.04 1.79 1.84 1zrrA2 LYS 9 HG2 0.06 0.04 0.01 -0.04 1.46 1.52 1zrrA2 LYS 9 HG3 0.07 -0.07 0.07 -0.04 1.46 1.49 1zrrA2 LYS 9 HD2 0.04 0.01 0.01 -0.04 1.69 1.72 1zrrA2 LYS 9 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 1zrrA2 LYS 9 HE2 0.06 -0.04 0.05 -0.04 2.99 3.02 1zrrA2 LYS 9 HE3 0.04 0.01 0.02 -0.04 2.99 3.03 1zrrA2 ASP 10 H 0.08 0.04 -0.24 -0.55 8.40 7.72 1zrrA2 ASP 10 HA 0.02 0.26 0.82 -0.75 4.63 4.98 1zrrA2 ASP 10 HB2 0.04 -0.01 -0.17 -0.04 2.71 2.53 1zrrA2 ASP 10 HB3 0.07 -0.04 0.05 -0.04 2.70 2.74 1zrrA2 PRO 11 HA 0.05 0.17 0.47 -0.51 4.44 4.62 1zrrA2 PRO 11 HB2 -0.17 0.05 -0.10 -0.04 2.28 2.01 1zrrA2 PRO 11 HB3 0.03 0.06 -0.01 -0.04 2.02 2.06 1zrrA2 PRO 11 HG2 -0.11 0.01 0.03 -0.04 2.03 1.92 1zrrA2 PRO 11 HG3 -0.13 0.09 0.01 -0.04 2.03 1.96 1zrrA2 PRO 11 HD2 -0.03 0.02 0.20 -0.04 3.68 3.84 1zrrA2 PRO 11 HD3 -0.02 0.26 0.04 -0.04 3.65 3.89 1zrrA2 GLN 12 H -0.04 0.11 -0.06 -0.55 8.47 7.93 1zrrA2 GLN 12 HA -0.09 0.10 0.38 -0.75 4.36 4.00 1zrrA2 GLN 12 HB2 -0.04 0.01 0.08 -0.04 2.15 2.15 1zrrA2 GLN 12 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.94 1zrrA2 GLN 12 HG2 0.02 0.02 0.06 -0.04 2.40 2.45 1zrrA2 GLN 12 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 1zrrA2 GLN 12 HE21 0.02 -0.00 -0.12 -0.04 6.97 6.83 1zrrA2 GLN 12 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 1zrrA2 ASN 13 H 0.11 0.02 -0.49 -0.55 8.53 7.62 1zrrA2 ASN 13 HA 0.12 0.12 0.73 -0.75 4.76 4.96 1zrrA2 ASN 13 HB2 0.10 -0.02 0.06 -0.04 2.88 2.98 1zrrA2 ASN 13 HB3 0.07 0.05 -0.06 -0.04 2.79 2.81 1zrrA2 ASN 13 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.99 1zrrA2 ASN 13 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 1zrrA2 SER 14 H 0.11 0.15 0.15 -0.55 8.46 8.33 1zrrA2 SER 14 HA -0.18 0.18 0.92 -0.75 4.49 4.65 1zrrA2 SER 14 HB2 -0.71 0.13 0.08 -0.04 3.95 3.41 1zrrA2 SER 14 HB3 -0.16 0.03 0.06 -0.04 3.93 3.82 1zrrA2 LEU 15 H -0.10 0.31 0.23 -0.55 8.37 8.26 1zrrA2 LEU 15 HA 0.02 0.13 0.64 -0.75 4.35 4.38 1zrrA2 LEU 15 HB2 -0.01 0.01 0.02 -0.04 1.64 1.63 1zrrA2 LEU 15 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 1zrrA2 LEU 15 HG 0.04 0.02 0.00 -0.04 1.64 1.66 1zrrA2 LEU 15 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 1zrrA2 LEU 15 HD23 0.05 -0.01 0.01 -0.04 0.89 0.91 1zrrA2 TRP 16 H -0.05 0.22 -0.17 -0.55 7.97 7.43 1zrrA2 TRP 16 HA -0.09 0.10 0.58 -0.75 4.62 4.45 1zrrA2 TRP 16 HB2 -0.12 0.11 -0.25 -0.04 3.23 2.93 1zrrA2 TRP 16 HB3 -0.25 -0.04 0.05 -0.04 3.23 2.95 1zrrA2 TRP 16 HD1 -0.05 0.04 -0.00 -0.04 7.22 7.17 1zrrA2 TRP 16 HE1 -0.05 -0.02 -0.07 -0.04 10.20 10.02 1zrrA2 TRP 16 HE3 -0.20 -0.03 -0.13 -0.04 7.59 7.19 1zrrA2 TRP 16 HZ2 -0.08 -0.05 -0.16 -0.04 7.44 7.11 1zrrA2 TRP 16 HZ3 -0.15 0.19 0.03 -0.04 7.13 7.16 1zrrA2 TRP 16 HH2 -0.11 -0.10 -0.23 -0.04 7.19 6.71 1zrrA2 HIS 17 H -0.36 0.20 0.05 -0.55 8.41 7.76 1zrrA2 HIS 17 HA -0.22 0.24 1.11 -0.75 4.63 5.01 1zrrA2 HIS 17 HB2 -0.21 -0.00 0.03 -0.04 3.26 3.04 1zrrA2 HIS 17 HB3 -0.24 -0.01 0.17 -0.04 3.20 3.07 1zrrA2 HIS 17 HD2 -0.15 -0.03 -0.06 -0.04 6.97 6.69 1zrrA2 HIS 17 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.61 1zrrA2 SER 18 H -0.67 0.55 0.30 -0.55 8.46 8.09 1zrrA2 SER 18 HA -0.64 0.10 0.58 -0.75 4.49 3.77 1zrrA2 SER 18 HB2 -0.56 -0.06 -0.20 -0.04 3.95 3.10 1zrrA2 SER 18 HB3 -0.60 0.00 0.06 -0.04 3.93 3.35 1zrrA2 THR 19 H -0.21 0.16 0.05 -0.55 8.28 7.73 1zrrA2 THR 19 HA -0.02 0.16 1.01 -0.75 4.39 4.79 1zrrA2 THR 19 HB -0.11 -0.09 -0.06 -0.04 4.32 4.02 1zrrA2 THR 19 HG23 -0.07 -0.03 0.15 -0.04 1.22 1.22 1zrrA2 ASN 20 H 0.10 0.24 -0.07 -0.55 8.53 8.26 1zrrA2 ASN 20 HA 0.01 0.23 0.97 -0.75 4.76 5.21 1zrrA2 ASN 20 HB2 0.13 0.06 -0.06 -0.04 2.88 2.97 1zrrA2 ASN 20 HB3 0.04 -0.38 -0.02 -0.04 2.79 2.38 1zrrA2 ASN 20 HD21 0.03 0.00 -0.13 -0.04 7.03 6.89 1zrrA2 ASN 20 HD22 -0.03 0.06 -0.06 -0.04 7.74 7.68 1zrrA2 ALA 21 H 0.01 0.17 0.16 -0.55 8.40 8.19 1zrrA2 ALA 21 HA 0.02 0.22 0.61 -0.75 4.34 4.43 1zrrA2 ALA 21 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1zrrA2 GLU 22 H -0.00 0.05 0.03 -0.55 8.60 8.14 1zrrA2 GLU 22 HA -0.05 0.19 0.59 -0.75 4.29 4.26 1zrrA2 GLU 22 HB2 -0.02 0.08 0.01 -0.04 2.09 2.12 1zrrA2 GLU 22 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 1zrrA2 GLU 22 HG2 -0.00 -0.21 0.14 -0.04 2.34 2.23 1zrrA2 GLU 22 HG3 -0.01 0.10 -0.12 -0.04 2.34 2.28 1zrrA2 GLU 23 H -0.00 0.06 -0.08 -0.55 8.60 8.03 1zrrA2 GLU 23 HA -0.03 0.11 0.29 -0.75 4.29 3.91 1zrrA2 GLU 23 HB2 0.06 -0.06 0.05 -0.04 2.09 2.10 1zrrA2 GLU 23 HB3 0.19 0.06 -0.14 -0.04 1.99 2.06 1zrrA2 GLU 23 HG2 0.05 0.00 -0.01 -0.04 2.34 2.34 1zrrA2 GLU 23 HG3 0.16 0.03 -0.04 -0.04 2.34 2.45 1zrrA2 ILE 24 H -0.07 -0.01 -1.09 -0.55 8.25 6.54 1zrrA2 ILE 24 HA -0.21 0.07 0.38 -0.75 4.18 3.66 1zrrA2 ILE 24 HB -0.09 0.09 0.10 -0.04 1.89 1.94 1zrrA2 ILE 24 HG12 -0.03 -0.07 -0.05 -0.04 1.49 1.30 1zrrA2 ILE 24 HG13 0.08 -0.18 -0.03 -0.04 1.21 1.04 1zrrA2 ILE 24 HG23 -0.24 -0.02 -0.18 -0.04 0.93 0.45 1zrrA2 ILE 24 HD13 0.03 -0.04 -0.18 -0.04 0.88 0.64 1zrrA2 GLN 25 H -0.48 0.34 -0.10 -0.55 8.47 7.69 1zrrA2 GLN 25 HA -1.58 0.04 0.34 -0.75 4.36 2.40 1zrrA2 GLN 25 HB2 -0.75 -0.01 0.04 -0.04 2.15 1.39 1zrrA2 GLN 25 HB3 -0.66 0.09 0.17 -0.04 2.02 1.57 1zrrA2 GLN 25 HG2 -0.23 0.09 0.12 -0.04 2.40 2.34 1zrrA2 GLN 25 HG3 -0.22 0.02 -0.33 -0.04 2.39 1.82 1zrrA2 GLN 25 HE21 -0.06 0.00 -0.04 -0.04 6.97 6.84 1zrrA2 GLN 25 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1zrrA2 GLN 26 H -0.26 0.39 -0.30 -0.55 8.47 7.76 1zrrA2 GLN 26 HA -0.16 0.03 0.28 -0.75 4.36 3.76 1zrrA2 GLN 26 HB2 -0.10 -0.02 0.01 -0.04 2.15 1.99 1zrrA2 GLN 26 HB3 -0.11 0.05 -0.06 -0.04 2.02 1.85 1zrrA2 GLN 26 HG2 -0.09 0.04 -0.06 -0.04 2.40 2.25 1zrrA2 GLN 26 HG3 -0.08 -0.01 0.01 -0.04 2.39 2.27 1zrrA2 GLN 26 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 1zrrA2 GLN 26 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 1zrrA2 GLN 27 H -0.28 0.28 -0.66 -0.55 8.47 7.27 1zrrA2 GLN 27 HA -0.24 0.02 0.42 -0.75 4.36 3.81 1zrrA2 GLN 27 HB2 -0.44 0.20 0.17 -0.04 2.15 2.04 1zrrA2 GLN 27 HB3 -0.36 -0.05 0.21 -0.04 2.02 1.78 1zrrA2 GLN 27 HG2 -0.61 -0.03 -0.08 -0.04 2.40 1.64 1zrrA2 GLN 27 HG3 -0.24 -0.00 -0.12 -0.04 2.39 1.99 1zrrA2 GLN 27 HE21 -0.62 -0.03 -0.05 -0.04 6.97 6.22 1zrrA2 GLN 27 HE22 -0.40 0.01 -0.05 -0.04 7.69 7.21 1zrrA2 LEU 28 H -0.29 0.39 0.05 -0.55 8.37 7.98 1zrrA2 LEU 28 HA -0.40 0.10 0.44 -0.75 4.35 3.74 1zrrA2 LEU 28 HB2 -0.15 0.02 -0.07 -0.04 1.64 1.40 1zrrA2 LEU 28 HB3 -0.22 0.01 0.01 -0.04 1.64 1.40 1zrrA2 LEU 28 HG -0.19 -0.03 0.09 -0.04 1.64 1.47 1zrrA2 LEU 28 HD13 -0.40 -0.01 -0.01 -0.04 0.93 0.47 1zrrA2 LEU 28 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 1zrrA2 ASN 29 H -0.26 0.44 -0.02 -0.55 8.53 8.14 1zrrA2 ASN 29 HA -0.10 -0.01 0.52 -0.75 4.76 4.42 1zrrA2 ASN 29 HB2 -0.15 0.00 -0.03 -0.04 2.88 2.67 1zrrA2 ASN 29 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.74 1zrrA2 ASN 29 HD21 0.00 0.19 -0.55 -0.04 7.03 6.63 1zrrA2 ASN 29 HD22 0.24 0.03 -0.53 -0.04 7.74 7.44 1zrrA2 ALA 30 H -0.18 0.26 -0.93 -0.55 8.40 7.00 1zrrA2 ALA 30 HA -0.09 -0.04 0.39 -0.75 4.34 3.85 1zrrA2 ALA 30 HB3 -0.12 0.04 0.13 -0.04 1.41 1.43 1zrrA2 LYS 31 H -0.19 0.59 -0.42 -0.55 8.42 7.85 1zrrA2 LYS 31 HA -0.12 0.08 0.66 -0.75 4.32 4.18 1zrrA2 LYS 31 HB2 -0.23 -0.08 0.09 -0.04 1.87 1.62 1zrrA2 LYS 31 HB3 -0.34 0.01 0.10 -0.04 1.79 1.52 1zrrA2 LYS 31 HG2 -0.40 -0.10 -0.04 -0.04 1.46 0.88 1zrrA2 LYS 31 HG3 -0.21 0.10 -0.32 -0.04 1.46 0.98 1zrrA2 LYS 31 HD2 -0.16 -0.02 0.08 -0.04 1.69 1.54 1zrrA2 LYS 31 HD3 -0.23 -0.06 -0.09 -0.04 1.68 1.26 1zrrA2 LYS 31 HE2 -0.14 0.02 -0.54 -0.04 2.99 2.29 1zrrA2 LYS 31 HE3 -0.16 -0.02 -0.04 -0.04 2.99 2.73 1zrrA2 GLY 32 H -0.10 0.54 -0.53 -0.55 8.43 7.79 1zrrA2 GLY 32 HA2 -0.05 -0.01 0.27 -0.51 4.01 3.71 1zrrA2 GLY 32 HA3 -0.06 0.09 0.76 -0.51 4.01 4.29 1zrrA2 VAL 33 H -0.10 0.12 0.04 -0.55 8.24 7.74 1zrrA2 VAL 33 HA -0.05 0.26 0.79 -0.75 4.13 4.37 1zrrA2 VAL 33 HB -0.09 -0.18 -0.53 -0.04 2.12 1.28 1zrrA2 VAL 33 HG13 0.03 0.07 -0.05 -0.04 0.97 0.98 1zrrA2 VAL 33 HG23 -0.16 0.02 -0.24 -0.04 0.95 0.54 1zrrA2 ARG 34 H 0.01 0.41 0.30 -0.55 8.46 8.63 1zrrA2 ARG 34 HA 0.06 0.13 0.63 -0.75 4.34 4.40 1zrrA2 ARG 34 HB2 0.03 0.08 0.06 -0.04 1.90 2.04 1zrrA2 ARG 34 HB3 0.02 -0.24 0.10 -0.04 1.80 1.64 1zrrA2 ARG 34 HG2 0.04 0.01 -0.16 -0.04 1.67 1.52 1zrrA2 ARG 34 HG3 0.08 0.03 0.07 -0.04 1.67 1.81 1zrrA2 ARG 34 HD2 0.08 -0.04 -0.11 -0.04 3.22 3.11 1zrrA2 ARG 34 HD3 0.15 -0.03 -0.12 -0.04 3.22 3.17 1zrrA2 PHE 35 H 0.12 0.23 0.21 -0.55 8.34 8.34 1zrrA2 PHE 35 HA -0.13 0.30 0.76 -0.75 4.62 4.80 1zrrA2 PHE 35 HB2 -0.08 0.04 -0.24 -0.04 3.15 2.83 1zrrA2 PHE 35 HB3 -0.07 -0.05 -0.06 -0.04 3.06 2.84 1zrrA2 PHE 35 HD2 -0.12 0.12 0.03 -0.04 7.28 7.26 1zrrA2 PHE 35 HE2 -0.18 -0.00 -0.01 -0.04 7.38 7.15 1zrrA2 PHE 35 HZ -0.20 -0.01 -0.04 -0.04 7.32 7.02 1zrrA2 GLU 36 H -0.55 0.30 0.29 -0.55 8.60 8.10 1zrrA2 GLU 36 HA 0.05 0.09 0.45 -0.75 4.29 4.12 1zrrA2 GLU 36 HB2 0.03 0.03 -0.51 -0.04 2.09 1.60 1zrrA2 GLU 36 HB3 -0.28 -0.04 -0.10 -0.04 1.99 1.53 1zrrA2 GLU 36 HG2 0.69 -0.01 0.00 -0.04 2.34 2.97 1zrrA2 GLU 36 HG3 0.36 -0.13 0.14 -0.04 2.34 2.67 1zrrA2 ARG 37 H 0.10 0.23 0.07 -0.55 8.46 8.31 1zrrA2 ARG 37 HA -0.28 0.09 0.63 -0.75 4.34 4.03 1zrrA2 ARG 37 HB2 0.06 0.01 0.08 -0.04 1.90 2.01 1zrrA2 ARG 37 HB3 -0.04 0.00 0.01 -0.04 1.80 1.73 1zrrA2 ARG 37 HG2 -0.15 0.21 -0.39 -0.04 1.67 1.30 1zrrA2 ARG 37 HG3 0.01 -0.10 -0.40 -0.04 1.67 1.14 1zrrA2 ARG 37 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1zrrA2 ARG 37 HD3 0.06 0.01 -0.09 -0.04 3.22 3.15 1zrrA2 TRP 38 H -0.10 0.27 -0.05 -0.55 7.97 7.55 1zrrA2 TRP 38 HA 0.11 0.18 0.91 -0.75 4.62 5.07 1zrrA2 TRP 38 HB2 0.13 0.06 0.03 -0.04 3.23 3.41 1zrrA2 TRP 38 HB3 0.16 0.01 0.09 -0.04 3.23 3.45 1zrrA2 TRP 38 HD1 0.08 0.21 -0.64 -0.04 7.22 6.83 1zrrA2 TRP 38 HE1 0.06 0.01 -0.10 -0.04 10.20 10.13 1zrrA2 TRP 38 HE3 -0.49 0.02 -0.04 -0.04 7.59 7.04 1zrrA2 TRP 38 HZ2 0.07 0.02 -0.11 -0.04 7.44 7.38 1zrrA2 TRP 38 HZ3 -0.35 -0.02 -0.11 -0.04 7.13 6.61 1zrrA2 TRP 38 HH2 0.09 0.00 -0.16 -0.04 7.19 7.08 1zrrA2 GLN 39 H 0.37 0.22 0.20 -0.55 8.47 8.71 1zrrA2 GLN 39 HA 0.31 0.14 0.80 -0.75 4.36 4.86 1zrrA2 GLN 39 HB2 0.16 0.05 0.10 -0.04 2.15 2.42 1zrrA2 GLN 39 HB3 0.16 0.02 -0.18 -0.04 2.02 1.98 1zrrA2 GLN 39 HG2 0.14 -0.00 -0.08 -0.04 2.40 2.42 1zrrA2 GLN 39 HG3 0.18 -0.06 0.01 -0.04 2.39 2.49 1zrrA2 GLN 39 HE21 0.07 0.01 -0.03 -0.04 6.97 6.98 1zrrA2 GLN 39 HE22 0.09 -0.04 -0.03 -0.04 7.69 7.67 1zrrA2 ALA 40 H 0.28 0.14 0.18 -0.55 8.40 8.46 1zrrA2 ALA 40 HA 0.10 0.18 0.85 -0.75 4.34 4.72 1zrrA2 ALA 40 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1zrrA2 ASP 41 H -0.01 0.10 0.22 -0.55 8.40 8.16 1zrrA2 ASP 41 HA 0.03 0.21 0.81 -0.75 4.63 4.92 1zrrA2 ASP 41 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.71 1zrrA2 ASP 41 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1zrrA2 ARG 42 H -0.02 -0.09 0.06 -0.55 8.46 7.85 1zrrA2 ARG 42 HA -0.00 0.18 0.70 -0.75 4.34 4.46 1zrrA2 ARG 42 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 1zrrA2 ARG 42 HB3 -0.03 0.02 -0.11 -0.04 1.80 1.64 1zrrA2 ARG 42 HG2 -0.02 0.02 0.00 -0.04 1.67 1.63 1zrrA2 ARG 42 HG3 -0.01 -0.12 0.14 -0.04 1.67 1.64 1zrrA2 ARG 42 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 1zrrA2 ARG 42 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1zrrA2 ASP 43 H 0.00 0.13 0.12 -0.55 8.40 8.10 1zrrA2 ASP 43 HA 0.03 0.14 0.77 -0.75 4.63 4.82 1zrrA2 ASP 43 HB2 0.02 0.08 0.03 -0.04 2.71 2.79 1zrrA2 ASP 43 HB3 0.02 0.02 0.05 -0.04 2.70 2.74 1zrrA2 LEU 44 H 0.04 0.16 0.14 -0.55 8.37 8.17 1zrrA2 LEU 44 HA 0.02 0.10 0.60 -0.75 4.35 4.32 1zrrA2 LEU 44 HB2 0.07 0.03 0.06 -0.04 1.64 1.76 1zrrA2 LEU 44 HB3 0.05 -0.02 0.03 -0.04 1.64 1.67 1zrrA2 LEU 44 HG 0.02 -0.03 -0.26 -0.04 1.64 1.33 1zrrA2 LEU 44 HD13 0.11 0.02 -0.00 -0.04 0.93 1.01 1zrrA2 LEU 44 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1zrrA2 GLY 45 H 0.03 0.09 -0.08 -0.55 8.43 7.92 1zrrA2 GLY 45 HA2 0.03 0.15 0.54 -0.51 4.01 4.23 1zrrA2 GLY 45 HA3 0.02 0.00 0.31 -0.51 4.01 3.84 1zrrA2 ALA 46 H 0.02 0.16 0.08 -0.55 8.40 8.11 1zrrA2 ALA 46 HA 0.02 0.12 0.57 -0.75 4.34 4.30 1zrrA2 ALA 46 HB3 0.02 0.01 0.16 -0.04 1.41 1.55 1zrrA2 ALA 47 H 0.03 0.39 0.13 -0.55 8.40 8.41 1zrrA2 ALA 47 HA 0.02 0.18 0.92 -0.75 4.34 4.71 1zrrA2 ALA 47 HB3 0.04 0.01 0.02 -0.04 1.41 1.45 1zrrA2 PRO 48 HA 0.02 0.12 0.44 -0.51 4.44 4.52 1zrrA2 PRO 48 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 1zrrA2 PRO 48 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1zrrA2 PRO 48 HG2 0.01 -0.01 0.04 -0.04 2.03 2.04 1zrrA2 PRO 48 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1zrrA2 PRO 48 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1zrrA2 PRO 48 HD3 0.02 0.18 -0.20 -0.04 3.65 3.60 1zrrA2 THR 49 H 0.02 0.14 -0.18 -0.55 8.28 7.71 1zrrA2 THR 49 HA 0.02 0.24 0.92 -0.75 4.39 4.82 1zrrA2 THR 49 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 1zrrA2 THR 49 HG23 0.01 0.05 -0.15 -0.04 1.22 1.08 1zrrA2 ALA 50 H 0.03 0.26 0.12 -0.55 8.40 8.27 1zrrA2 ALA 50 HA 0.07 0.16 0.54 -0.75 4.34 4.35 1zrrA2 ALA 50 HB3 0.07 0.06 0.01 -0.04 1.41 1.51 1zrrA2 GLU 51 H 0.03 0.10 -0.15 -0.55 8.60 8.04 1zrrA2 GLU 51 HA 0.04 0.08 0.29 -0.75 4.29 3.94 1zrrA2 GLU 51 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1zrrA2 GLU 51 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 1zrrA2 GLU 51 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 1zrrA2 GLU 51 HG3 0.01 0.03 0.04 -0.04 2.34 2.37 1zrrA2 THR 52 H 0.02 0.12 -0.62 -0.55 8.28 7.26 1zrrA2 THR 52 HA -0.00 0.12 0.52 -0.75 4.39 4.27 1zrrA2 THR 52 HB -0.00 0.03 0.01 -0.04 4.32 4.31 1zrrA2 THR 52 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 1zrrA2 VAL 53 H 0.04 0.08 -0.11 -0.55 8.24 7.70 1zrrA2 VAL 53 HA 0.02 0.06 0.43 -0.75 4.13 3.88 1zrrA2 VAL 53 HB 0.12 -0.03 0.18 -0.04 2.12 2.35 1zrrA2 VAL 53 HG13 0.29 0.02 -0.09 -0.04 0.97 1.14 1zrrA2 VAL 53 HG23 0.08 0.02 0.04 -0.04 0.95 1.05 1zrrA2 ILE 54 H 0.08 0.83 -0.05 -0.55 8.25 8.56 1zrrA2 ILE 54 HA 0.15 0.04 0.31 -0.75 4.18 3.93 1zrrA2 ILE 54 HB 0.05 0.09 -0.06 -0.04 1.89 1.92 1zrrA2 ILE 54 HG12 0.09 0.06 -0.27 -0.04 1.49 1.34 1zrrA2 ILE 54 HG13 0.13 0.00 -0.16 -0.04 1.21 1.14 1zrrA2 ILE 54 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1zrrA2 ILE 54 HD13 0.16 -0.01 -0.16 -0.04 0.88 0.83 1zrrA2 ALA 55 H 0.00 0.31 -0.57 -0.55 8.40 7.59 1zrrA2 ALA 55 HA -0.05 0.01 0.38 -0.75 4.34 3.93 1zrrA2 ALA 55 HB3 -0.03 0.08 0.11 -0.04 1.41 1.53 1zrrA2 ALA 56 H -0.10 0.40 -0.46 -0.55 8.40 7.70 1zrrA2 ALA 56 HA -0.14 0.07 0.56 -0.75 4.34 4.07 1zrrA2 ALA 56 HB3 -0.37 0.01 0.10 -0.04 1.41 1.11 1zrrA2 TYR 57 H -0.07 0.32 -0.31 -0.55 8.29 7.68 1zrrA2 TYR 57 HA 0.00 0.16 0.86 -0.75 4.56 4.82 1zrrA2 TYR 57 HB2 -0.11 0.05 0.01 -0.04 3.06 2.97 1zrrA2 TYR 57 HB3 -0.20 -0.08 0.05 -0.04 2.98 2.71 1zrrA2 TYR 57 HD2 0.09 -0.01 -0.11 -0.04 7.15 7.09 1zrrA2 TYR 57 HE2 0.17 -0.03 -0.30 -0.04 6.85 6.66 1zrrA2 GLN 58 H -0.04 0.53 -0.03 -0.55 8.47 8.39 1zrrA2 GLN 58 HA -0.22 -0.04 0.30 -0.75 4.36 3.64 1zrrA2 GLN 58 HB2 -0.08 0.12 0.13 -0.04 2.15 2.28 1zrrA2 GLN 58 HB3 -0.15 -0.01 -0.09 -0.04 2.02 1.73 1zrrA2 GLN 58 HG2 -0.11 0.07 -0.17 -0.04 2.40 2.15 1zrrA2 GLN 58 HG3 -0.10 -0.03 -0.13 -0.04 2.39 2.09 1zrrA2 GLN 58 HE21 -0.30 0.02 -0.08 -0.04 6.97 6.57 1zrrA2 GLN 58 HE22 -0.16 0.01 -0.06 -0.04 7.69 7.44 1zrrA2 HIS 59 H -0.00 0.19 -0.56 -0.55 8.41 7.49 1zrrA2 HIS 59 HA -0.14 0.05 0.29 -0.75 4.63 4.07 1zrrA2 HIS 59 HB2 -0.12 0.01 0.02 -0.04 3.26 3.13 1zrrA2 HIS 59 HB3 -0.11 0.05 0.03 -0.04 3.20 3.13 1zrrA2 HIS 59 HD2 -0.08 0.28 0.09 -0.04 6.97 7.21 1zrrA2 HIS 59 HE1 -0.26 -0.01 -0.02 -0.04 7.75 7.43 1zrrA2 ALA 60 H -1.58 0.25 -0.20 -0.55 8.40 6.33 1zrrA2 ALA 60 HA -0.82 0.05 0.41 -0.75 4.34 3.22 1zrrA2 ALA 60 HB3 -1.41 0.03 0.09 -0.04 1.41 0.07 1zrrA2 ILE 61 H -0.42 0.38 -0.06 -0.55 8.25 7.60 1zrrA2 ILE 61 HA -0.10 -0.01 0.41 -0.75 4.18 3.73 1zrrA2 ILE 61 HB -0.25 -0.01 0.01 -0.04 1.89 1.60 1zrrA2 ILE 61 HG12 -0.54 -0.04 -0.10 -0.04 1.49 0.77 1zrrA2 ILE 61 HG13 -0.45 0.22 0.01 -0.04 1.21 0.95 1zrrA2 ILE 61 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1zrrA2 ILE 61 HD13 -1.49 -0.03 -0.30 -0.04 0.88 -0.97 1zrrA2 ASP 62 H -0.34 0.72 -0.42 -0.55 8.40 7.81 1zrrA2 ASP 62 HA -0.28 -0.04 0.31 -0.75 4.63 3.86 1zrrA2 ASP 62 HB2 -0.20 -0.04 -0.05 -0.04 2.71 2.39 1zrrA2 ASP 62 HB3 -0.16 0.18 0.13 -0.04 2.70 2.81 1zrrA2 LYS 63 H -0.21 0.44 -0.55 -0.55 8.42 7.54 1zrrA2 LYS 63 HA -0.07 0.09 0.61 -0.75 4.32 4.19 1zrrA2 LYS 63 HB2 -0.08 -0.03 0.08 -0.04 1.87 1.79 1zrrA2 LYS 63 HB3 -0.17 0.22 0.22 -0.04 1.79 2.02 1zrrA2 LYS 63 HG2 -0.05 -0.01 -0.26 -0.04 1.46 1.11 1zrrA2 LYS 63 HG3 -0.03 -0.05 -0.15 -0.04 1.46 1.20 1zrrA2 LYS 63 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 1zrrA2 LYS 63 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 1zrrA2 LYS 63 HE2 -0.17 0.04 0.04 -0.04 2.99 2.85 1zrrA2 LYS 63 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1zrrA2 LEU 64 H -0.08 0.29 0.01 -0.55 8.37 8.05 1zrrA2 LEU 64 HA 0.08 0.05 0.42 -0.75 4.35 4.15 1zrrA2 LEU 64 HB2 0.15 0.01 0.09 -0.04 1.64 1.85 1zrrA2 LEU 64 HB3 0.22 0.02 0.11 -0.04 1.64 1.95 1zrrA2 LEU 64 HG 0.19 -0.01 0.03 -0.04 1.64 1.81 1zrrA2 LEU 64 HD13 0.26 -0.00 -0.07 -0.04 0.93 1.07 1zrrA2 LEU 64 HD23 0.41 0.00 -0.24 -0.04 0.89 1.02 1zrrA2 VAL 65 H -0.02 0.73 -0.06 -0.55 8.24 8.34 1zrrA2 VAL 65 HA 0.37 -0.00 0.25 -0.75 4.13 3.99 1zrrA2 VAL 65 HB -0.35 -0.01 -0.00 -0.04 2.12 1.71 1zrrA2 VAL 65 HG13 -0.20 -0.02 -0.17 -0.04 0.97 0.54 1zrrA2 VAL 65 HG23 0.34 -0.02 -0.08 -0.04 0.95 1.14 1zrrA2 ALA 66 H -0.02 0.18 -0.71 -0.55 8.40 7.30 1zrrA2 ALA 66 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 1zrrA2 ALA 66 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 1zrrA2 GLU 67 H 0.03 0.31 -0.28 -0.55 8.60 8.12 1zrrA2 GLU 67 HA 0.00 0.08 0.60 -0.75 4.29 4.23 1zrrA2 GLU 67 HB2 0.04 0.05 0.16 -0.04 2.09 2.30 1zrrA2 GLU 67 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 1zrrA2 GLU 67 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 1zrrA2 GLU 67 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1zrrA2 LYS 68 H 0.07 0.43 0.03 -0.55 8.42 8.40 1zrrA2 LYS 68 HA -0.12 0.10 0.51 -0.75 4.32 4.06 1zrrA2 LYS 68 HB2 0.22 0.01 0.01 -0.04 1.87 2.08 1zrrA2 LYS 68 HB3 -0.36 -0.05 0.12 -0.04 1.79 1.46 1zrrA2 LYS 68 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 1zrrA2 LYS 68 HG3 0.09 0.02 0.03 -0.04 1.46 1.56 1zrrA2 LYS 68 HD2 0.30 -0.02 -0.04 -0.04 1.69 1.89 1zrrA2 LYS 68 HD3 0.21 -0.03 0.01 -0.04 1.68 1.84 1zrrA2 LYS 68 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.02 1zrrA2 LYS 68 HE3 0.09 0.02 -0.02 -0.04 2.99 3.04 1zrrA2 GLY 69 H 0.01 0.15 -1.00 -0.55 8.43 7.05 1zrrA2 GLY 69 HA2 0.11 -0.02 0.31 -0.51 4.01 3.90 1zrrA2 GLY 69 HA3 0.02 -0.05 0.27 -0.51 4.01 3.73 1zrrA2 TYR 70 H 0.39 -0.09 -0.04 -0.55 8.29 8.00 1zrrA2 TYR 70 HA 0.10 0.08 0.60 -0.75 4.56 4.59 1zrrA2 TYR 70 HB2 0.25 -0.08 0.02 -0.04 3.06 3.21 1zrrA2 TYR 70 HB3 0.09 -0.02 0.05 -0.04 2.98 3.07 1zrrA2 TYR 70 HD2 0.15 -0.07 -0.04 -0.04 7.15 7.15 1zrrA2 TYR 70 HE2 0.05 -0.06 -0.03 -0.04 6.85 6.77 1zrrA2 GLN 71 H 0.26 0.12 0.21 -0.55 8.47 8.52 1zrrA2 GLN 71 HA 0.11 0.05 0.39 -0.75 4.36 4.16 1zrrA2 GLN 71 HB2 0.19 0.12 0.29 -0.04 2.15 2.71 1zrrA2 GLN 71 HB3 0.12 -0.05 0.09 -0.04 2.02 2.14 1zrrA2 GLN 71 HG2 0.10 0.03 0.08 -0.04 2.40 2.56 1zrrA2 GLN 71 HG3 0.15 0.02 0.21 -0.04 2.39 2.74 1zrrA2 GLN 71 HE21 0.09 -0.05 -0.04 -0.04 6.97 6.94 1zrrA2 GLN 71 HE22 0.09 0.02 -0.00 -0.04 7.69 7.76 1zrrA2 SER 72 H 0.19 0.13 0.15 -0.55 8.46 8.39 1zrrA2 SER 72 HA 0.01 0.24 0.83 -0.75 4.49 4.81 1zrrA2 SER 72 HB2 -0.25 0.03 0.06 -0.04 3.95 3.75 1zrrA2 SER 72 HB3 -0.07 -0.04 0.07 -0.04 3.93 3.84 1zrrA2 TRP 73 H -0.04 0.22 0.17 -0.55 7.97 7.77 1zrrA2 TRP 73 HA 0.10 0.14 0.91 -0.75 4.62 5.02 1zrrA2 TRP 73 HB2 0.02 0.07 -0.22 -0.04 3.23 3.07 1zrrA2 TRP 73 HB3 -0.03 -0.04 0.01 -0.04 3.23 3.13 1zrrA2 TRP 73 HD1 0.02 -0.05 -0.33 -0.04 7.22 6.82 1zrrA2 TRP 73 HE1 0.03 -0.06 -0.10 -0.04 10.20 10.03 1zrrA2 TRP 73 HE3 0.11 0.05 -0.12 -0.04 7.59 7.59 1zrrA2 TRP 73 HZ2 0.06 -0.05 -0.12 -0.04 7.44 7.29 1zrrA2 TRP 73 HZ3 0.18 -0.01 -0.10 -0.04 7.13 7.15 1zrrA2 TRP 73 HH2 0.08 -0.03 -0.10 -0.04 7.19 7.10 1zrrA2 ASP 74 H -0.12 0.62 0.30 -0.55 8.40 8.65 1zrrA2 ASP 74 HA 0.28 0.02 0.40 -0.75 4.63 4.56 1zrrA2 ASP 74 HB2 -0.06 -0.01 -0.51 -0.04 2.71 2.09 1zrrA2 ASP 74 HB3 0.33 0.09 -0.01 -0.04 2.70 3.07 1zrrA2 VAL 75 H 0.14 0.12 0.17 -0.55 8.24 8.12 1zrrA2 VAL 75 HA 0.04 0.08 1.14 -0.75 4.13 4.64 1zrrA2 VAL 75 HB 0.06 0.11 0.11 -0.04 2.12 2.35 1zrrA2 VAL 75 HG13 0.15 -0.03 -0.32 -0.04 0.97 0.74 1zrrA2 VAL 75 HG23 0.08 -0.04 -0.04 -0.04 0.95 0.90 1zrrA2 ILE 76 H 0.01 0.36 0.21 -0.55 8.25 8.28 1zrrA2 ILE 76 HA -0.03 0.10 0.77 -0.75 4.18 4.27 1zrrA2 ILE 76 HB 0.09 -0.09 0.09 -0.04 1.89 1.95 1zrrA2 ILE 76 HG12 -0.15 0.04 -0.12 -0.04 1.49 1.22 1zrrA2 ILE 76 HG13 -0.10 -0.05 -0.17 -0.04 1.21 0.84 1zrrA2 ILE 76 HG23 -0.03 0.00 -0.03 -0.04 0.93 0.83 1zrrA2 ILE 76 HD13 -0.19 0.02 -0.12 -0.04 0.88 0.55 1zrrA2 SER 77 H -0.05 0.12 0.17 -0.55 8.46 8.16 1zrrA2 SER 77 HA -0.13 0.21 0.77 -0.75 4.49 4.59 1zrrA2 SER 77 HB2 -0.06 -0.03 0.11 -0.04 3.95 3.93 1zrrA2 SER 77 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 1zrrA2 LEU 78 H -0.16 0.19 0.21 -0.55 8.37 8.06 1zrrA2 LEU 78 HA -0.16 0.05 0.48 -0.75 4.35 3.96 1zrrA2 LEU 78 HB2 -0.78 0.11 -0.37 -0.04 1.64 0.56 1zrrA2 LEU 78 HB3 -0.37 -0.14 -0.13 -0.04 1.64 0.97 1zrrA2 LEU 78 HG -0.20 0.25 0.25 -0.04 1.64 1.89 1zrrA2 LEU 78 HD13 -0.35 -0.02 -0.06 -0.04 0.93 0.45 1zrrA2 LEU 78 HD23 -0.08 -0.05 0.08 -0.04 0.89 0.81 1zrrA2 ARG 79 H -0.09 0.27 0.22 -0.55 8.46 8.31 1zrrA2 ARG 79 HA -0.06 0.28 0.96 -0.75 4.34 4.77 1zrrA2 ARG 79 HB2 -0.04 0.11 -0.04 -0.04 1.90 1.88 1zrrA2 ARG 79 HB3 -0.03 -0.13 0.17 -0.04 1.80 1.77 1zrrA2 ARG 79 HG2 -0.01 0.07 0.01 -0.04 1.67 1.70 1zrrA2 ARG 79 HG3 -0.02 -0.18 0.06 -0.04 1.67 1.50 1zrrA2 ARG 79 HD2 -0.03 0.08 0.18 -0.04 3.22 3.41 1zrrA2 ARG 79 HD3 -0.02 0.03 0.05 -0.04 3.22 3.25 1zrrA2 ALA 80 H -0.02 0.25 0.09 -0.55 8.40 8.17 1zrrA2 ALA 80 HA -0.00 0.28 0.52 -0.75 4.34 4.38 1zrrA2 ALA 80 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1zrrA2 ASP 81 H -0.01 -0.20 -0.71 -0.55 8.40 6.93 1zrrA2 ASP 81 HA 0.00 0.26 0.84 -0.75 4.63 4.98 1zrrA2 ASP 81 HB2 -0.00 -0.06 -0.02 -0.04 2.71 2.58 1zrrA2 ASP 81 HB3 -0.00 0.02 0.06 -0.04 2.70 2.73 1zrrA2 ASN 82 H -0.02 -0.02 -0.09 -0.55 8.53 7.85 1zrrA2 ASN 82 HA -0.01 0.10 0.46 -0.75 4.76 4.56 1zrrA2 ASN 82 HB2 -0.02 0.02 0.14 -0.04 2.88 2.98 1zrrA2 ASN 82 HB3 -0.03 0.07 0.30 -0.04 2.79 3.09 1zrrA2 ASN 82 HD21 -0.01 0.15 -0.09 -0.04 7.03 7.04 1zrrA2 ASN 82 HD22 0.00 -0.13 -0.35 -0.04 7.74 7.22 1zrrA2 PRO 83 HA 0.01 0.16 0.51 -0.51 4.44 4.62 1zrrA2 PRO 83 HB2 0.01 -0.00 0.11 -0.04 2.28 2.35 1zrrA2 PRO 83 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 1zrrA2 PRO 83 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 1zrrA2 PRO 83 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1zrrA2 PRO 83 HD2 -0.00 0.01 0.24 -0.04 3.68 3.89 1zrrA2 PRO 83 HD3 -0.00 0.32 0.32 -0.04 3.65 4.25 1zrrA2 GLN 84 H 0.00 0.12 -0.39 -0.55 8.47 7.66 1zrrA2 GLN 84 HA 0.02 0.12 0.55 -0.75 4.36 4.30 1zrrA2 GLN 84 HB2 0.01 0.04 0.03 -0.04 2.15 2.18 1zrrA2 GLN 84 HB3 0.02 -0.01 0.16 -0.04 2.02 2.16 1zrrA2 GLN 84 HG2 0.01 0.05 -0.02 -0.04 2.40 2.39 1zrrA2 GLN 84 HG3 0.00 -0.05 0.03 -0.04 2.39 2.34 1zrrA2 GLN 84 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1zrrA2 GLN 84 HE22 0.01 0.03 0.00 -0.04 7.69 7.68 1zrrA2 LYS 85 H 0.02 0.18 -0.87 -0.55 8.42 7.19 1zrrA2 LYS 85 HA 0.04 0.06 0.38 -0.75 4.32 4.05 1zrrA2 LYS 85 HB2 0.04 0.12 -0.01 -0.04 1.87 1.99 1zrrA2 LYS 85 HB3 0.03 0.07 0.12 -0.04 1.79 1.96 1zrrA2 LYS 85 HG2 0.01 0.17 0.12 -0.04 1.46 1.73 1zrrA2 LYS 85 HG3 0.02 -0.24 0.10 -0.04 1.46 1.30 1zrrA2 LYS 85 HD2 0.02 0.02 0.05 -0.04 1.69 1.74 1zrrA2 LYS 85 HD3 0.02 0.06 0.08 -0.04 1.68 1.80 1zrrA2 LYS 85 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1zrrA2 LYS 85 HE3 0.01 -0.05 0.05 -0.04 2.99 2.97 1zrrA2 GLU 86 H 0.03 0.21 -0.03 -0.55 8.60 8.25 1zrrA2 GLU 86 HA 0.04 0.08 0.37 -0.75 4.29 4.03 1zrrA2 GLU 86 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 1zrrA2 GLU 86 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 1zrrA2 GLU 86 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 1zrrA2 GLU 86 HG3 0.02 0.02 -0.30 -0.04 2.34 2.04 1zrrA2 ALA 87 H 0.03 0.06 -0.50 -0.55 8.40 7.44 1zrrA2 ALA 87 HA 0.03 0.06 0.38 -0.75 4.34 4.06 1zrrA2 ALA 87 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1zrrA2 LEU 88 H 0.06 0.56 -0.01 -0.55 8.37 8.44 1zrrA2 LEU 88 HA 0.13 0.02 0.43 -0.75 4.35 4.17 1zrrA2 LEU 88 HB2 0.10 0.07 0.13 -0.04 1.64 1.90 1zrrA2 LEU 88 HB3 0.17 -0.01 0.03 -0.04 1.64 1.79 1zrrA2 LEU 88 HG 0.05 0.15 0.17 -0.04 1.64 1.97 1zrrA2 LEU 88 HD13 0.03 -0.02 0.00 -0.04 0.93 0.91 1zrrA2 LEU 88 HD23 0.07 -0.02 -0.00 -0.04 0.89 0.90 1zrrA2 ARG 89 H 0.11 0.50 -0.19 -0.55 8.46 8.33 1zrrA2 ARG 89 HA 0.21 0.04 0.36 -0.75 4.34 4.20 1zrrA2 ARG 89 HB2 0.07 0.07 0.12 -0.04 1.90 2.12 1zrrA2 ARG 89 HB3 0.08 -0.04 0.08 -0.04 1.80 1.88 1zrrA2 ARG 89 HG2 0.09 -0.25 0.07 -0.04 1.67 1.53 1zrrA2 ARG 89 HG3 0.09 0.24 0.08 -0.04 1.67 2.05 1zrrA2 ARG 89 HD2 0.04 -0.14 -0.01 -0.04 3.22 3.07 1zrrA2 ARG 89 HD3 0.06 0.07 -0.38 -0.04 3.22 2.92 1zrrA2 GLU 90 H 0.09 0.42 -0.54 -0.55 8.60 8.02 1zrrA2 GLU 90 HA 0.05 -0.00 0.46 -0.75 4.29 4.05 1zrrA2 GLU 90 HB2 0.03 0.07 0.16 -0.04 2.09 2.32 1zrrA2 GLU 90 HB3 0.03 0.09 0.25 -0.04 1.99 2.32 1zrrA2 GLU 90 HG2 0.02 -0.00 -0.23 -0.04 2.34 2.09 1zrrA2 GLU 90 HG3 0.01 -0.04 0.02 -0.04 2.34 2.30 1zrrA2 LYS 91 H 0.05 0.37 0.05 -0.55 8.42 8.33 1zrrA2 LYS 91 HA -0.04 -0.01 0.38 -0.75 4.32 3.90 1zrrA2 LYS 91 HB2 -0.11 0.09 0.13 -0.04 1.87 1.93 1zrrA2 LYS 91 HB3 -0.23 -0.02 0.06 -0.04 1.79 1.56 1zrrA2 LYS 91 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.43 1zrrA2 LYS 91 HG3 0.00 0.10 0.14 -0.04 1.46 1.66 1zrrA2 LYS 91 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.64 1zrrA2 LYS 91 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 1zrrA2 LYS 91 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1zrrA2 LYS 91 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1zrrA2 PHE 92 H 0.21 0.30 -0.54 -0.55 8.34 7.76 1zrrA2 PHE 92 HA 0.03 0.11 0.62 -0.75 4.62 4.63 1zrrA2 PHE 92 HB2 0.12 0.02 0.07 -0.04 3.15 3.31 1zrrA2 PHE 92 HB3 0.21 0.01 0.05 -0.04 3.06 3.28 1zrrA2 PHE 92 HD2 -0.02 0.15 -0.04 -0.04 7.28 7.32 1zrrA2 PHE 92 HE2 -0.21 -0.04 -0.06 -0.04 7.38 7.02 1zrrA2 PHE 92 HZ -0.24 -0.04 -0.07 -0.04 7.32 6.93 1zrrA2 LEU 93 H 0.16 0.30 -0.19 -0.55 8.37 8.09 1zrrA2 LEU 93 HA 0.12 -0.10 0.37 -0.75 4.35 3.99 1zrrA2 LEU 93 HB2 0.05 0.11 0.22 -0.04 1.64 1.98 1zrrA2 LEU 93 HB3 0.04 0.05 0.16 -0.04 1.64 1.85 1zrrA2 LEU 93 HG -0.06 -0.16 -0.06 -0.04 1.64 1.31 1zrrA2 LEU 93 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.62 1zrrA2 LEU 93 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1zrrA2 ASN 94 H 0.11 0.26 -0.40 -0.55 8.53 7.96 1zrrA2 ASN 94 HA 0.11 -0.17 0.42 -0.75 4.76 4.37 1zrrA2 ASN 94 HB2 0.11 0.15 0.09 -0.04 2.88 3.20 1zrrA2 ASN 94 HB3 0.16 0.10 -0.03 -0.04 2.79 2.98 1zrrA2 ASN 94 HD21 0.02 -0.07 -0.01 -0.04 7.03 6.92 1zrrA2 ASN 94 HD22 0.04 0.13 0.02 -0.04 7.74 7.89 1zrrA2 GLU 95 H 0.20 -0.05 0.23 -0.55 8.60 8.43 1zrrA2 GLU 95 HA 0.42 0.18 0.48 -0.75 4.29 4.62 1zrrA2 GLU 95 HB2 0.27 -0.03 0.20 -0.04 2.09 2.48 1zrrA2 GLU 95 HB3 0.46 -0.01 0.17 -0.04 1.99 2.56 1zrrA2 GLU 95 HG2 0.61 0.07 0.01 -0.04 2.34 2.99 1zrrA2 GLU 95 HG3 0.26 -0.11 0.24 -0.04 2.34 2.69 1zrrA2 HIS 96 H 0.08 0.28 0.41 -0.55 8.41 8.62 1zrrA2 HIS 96 HA 0.29 -0.09 0.53 -0.75 4.63 4.61 1zrrA2 HIS 96 HB2 0.48 -0.02 0.30 -0.04 3.26 3.98 1zrrA2 HIS 96 HB3 0.42 0.28 0.08 -0.04 3.20 3.94 1zrrA2 HIS 96 HD2 -0.52 -0.14 -0.21 -0.04 6.97 6.05 1zrrA2 HIS 96 HE1 0.20 -0.07 -0.07 -0.04 7.75 7.77 1zrrA2 THR 97 H 0.36 0.43 0.13 -0.55 8.28 8.66 1zrrA2 THR 97 HA -0.22 0.16 0.58 -0.75 4.39 4.16 1zrrA2 THR 97 HB 0.02 0.10 -0.34 -0.04 4.32 4.05 1zrrA2 THR 97 HG23 0.12 -0.03 -0.17 -0.04 1.22 1.09 1zrrA2 HIS 98 H 0.10 0.22 0.22 -0.55 8.41 8.41 1zrrA2 HIS 98 HA 0.34 0.06 1.04 -0.75 4.63 5.32 1zrrA2 HIS 98 HB2 0.12 0.13 0.03 -0.04 3.26 3.50 1zrrA2 HIS 98 HB3 0.25 0.00 0.08 -0.04 3.20 3.49 1zrrA2 HIS 98 HD2 -0.01 0.00 -0.07 -0.04 6.97 6.85 1zrrA2 HIS 98 HE1 -0.77 0.11 0.02 -0.04 7.75 7.06 1zrrA2 GLY 99 H 0.26 0.38 0.29 -0.55 8.43 8.80 1zrrA2 GLY 99 HA2 0.13 0.06 0.50 -0.51 4.01 4.20 1zrrA2 GLY 99 HA3 0.13 0.09 0.41 -0.51 4.01 4.13 1zrrA2 GLU 100 H 0.20 -0.02 -0.39 -0.55 8.60 7.84 1zrrA2 GLU 100 HA 0.09 0.19 0.87 -0.75 4.29 4.69 1zrrA2 GLU 100 HB2 0.17 -0.02 -0.04 -0.04 2.09 2.16 1zrrA2 GLU 100 HB3 0.18 0.00 0.11 -0.04 1.99 2.24 1zrrA2 GLU 100 HG2 0.08 0.09 -0.10 -0.04 2.34 2.37 1zrrA2 GLU 100 HG3 0.13 -0.08 -0.29 -0.04 2.34 2.06 1zrrA2 ASP 101 H 0.10 0.10 0.13 -0.55 8.40 8.17 1zrrA2 ASP 101 HA -0.06 0.20 0.47 -0.75 4.63 4.49 1zrrA2 ASP 101 HB2 -0.01 0.09 -0.06 -0.04 2.71 2.69 1zrrA2 ASP 101 HB3 0.03 -0.04 0.09 -0.04 2.70 2.75 1zrrA2 GLU 102 H -0.21 0.48 0.16 -0.55 8.60 8.48 1zrrA2 GLU 102 HA -0.30 0.14 0.85 -0.75 4.29 4.22 1zrrA2 GLU 102 HB2 -0.89 0.03 0.03 -0.04 2.09 1.22 1zrrA2 GLU 102 HB3 -0.34 -0.02 0.26 -0.04 1.99 1.84 1zrrA2 GLU 102 HG2 -0.22 -0.01 -0.08 -0.04 2.34 1.99 1zrrA2 GLU 102 HG3 -0.34 -0.01 -0.00 -0.04 2.34 1.95 1zrrA2 VAL 103 H -0.21 0.21 -0.00 -0.55 8.24 7.69 1zrrA2 VAL 103 HA -0.04 0.13 0.80 -0.75 4.13 4.26 1zrrA2 VAL 103 HB 0.03 -0.00 -0.09 -0.04 2.12 2.02 1zrrA2 VAL 103 HG13 -0.07 -0.00 -0.03 -0.04 0.97 0.83 1zrrA2 VAL 103 HG23 0.11 -0.02 -0.26 -0.04 0.95 0.75 1zrrA2 ARG 104 H 0.01 0.39 0.20 -0.55 8.46 8.51 1zrrA2 ARG 104 HA -0.04 0.42 1.03 -0.75 4.34 4.99 1zrrA2 ARG 104 HB2 0.11 0.03 0.17 -0.04 1.90 2.17 1zrrA2 ARG 104 HB3 0.05 -0.07 0.01 -0.04 1.80 1.74 1zrrA2 ARG 104 HG2 -0.22 0.09 -0.08 -0.04 1.67 1.42 1zrrA2 ARG 104 HG3 -0.14 -0.01 -0.45 -0.04 1.67 1.04 1zrrA2 ARG 104 HD2 -0.11 0.02 -0.02 -0.04 3.22 3.07 1zrrA2 ARG 104 HD3 -0.44 -0.07 -0.07 -0.04 3.22 2.59 1zrrA2 PHE 105 H 0.19 0.29 0.22 -0.55 8.34 8.49 1zrrA2 PHE 105 HA -0.04 0.16 0.92 -0.75 4.62 4.90 1zrrA2 PHE 105 HB2 0.01 -0.02 -0.10 -0.04 3.15 2.99 1zrrA2 PHE 105 HB3 0.13 -0.06 0.03 -0.04 3.06 3.12 1zrrA2 PHE 105 HD2 -0.52 -0.15 -0.49 -0.04 7.28 6.08 1zrrA2 PHE 105 HE2 -0.55 -0.11 -0.02 -0.04 7.38 6.65 1zrrA2 PHE 105 HZ -0.35 -0.12 0.07 -0.04 7.32 6.88 1zrrA2 PHE 106 H -0.49 0.34 0.11 -0.55 8.34 7.75 1zrrA2 PHE 106 HA 0.01 -0.01 0.67 -0.75 4.62 4.53 1zrrA2 PHE 106 HB2 -0.22 0.15 0.17 -0.04 3.15 3.20 1zrrA2 PHE 106 HB3 -0.17 0.04 -0.12 -0.04 3.06 2.76 1zrrA2 PHE 106 HD2 0.01 0.08 -0.16 -0.04 7.28 7.16 1zrrA2 PHE 106 HE2 -0.31 0.00 -0.30 -0.04 7.38 6.73 1zrrA2 PHE 106 HZ -0.63 -0.05 -0.20 -0.04 7.32 6.40 1zrrA2 VAL 107 H -0.05 0.41 0.34 -0.55 8.24 8.39 1zrrA2 VAL 107 HA 0.32 0.16 0.82 -0.75 4.13 4.67 1zrrA2 VAL 107 HB 0.14 0.05 0.09 -0.04 2.12 2.36 1zrrA2 VAL 107 HG13 0.24 -0.04 -0.08 -0.04 0.97 1.05 1zrrA2 VAL 107 HG23 0.27 0.00 -0.20 -0.04 0.95 0.98 1zrrA2 GLU 108 H 0.03 0.31 0.27 -0.55 8.60 8.66 1zrrA2 GLU 108 HA 0.13 0.13 0.65 -0.75 4.29 4.45 1zrrA2 GLU 108 HB2 0.09 -0.08 0.02 -0.04 2.09 2.07 1zrrA2 GLU 108 HB3 0.10 0.04 0.04 -0.04 1.99 2.13 1zrrA2 GLU 108 HG2 0.13 0.16 0.07 -0.04 2.34 2.66 1zrrA2 GLU 108 HG3 0.13 -0.15 -0.64 -0.04 2.34 1.64 1zrrA2 GLY 109 H 0.14 0.12 0.07 -0.55 8.43 8.21 1zrrA2 GLY 109 HA2 0.16 0.03 0.32 -0.51 4.01 4.01 1zrrA2 GLY 109 HA3 0.25 0.09 0.60 -0.51 4.01 4.44 1zrrA2 ALA 110 H 0.16 0.16 0.12 -0.55 8.40 8.29 1zrrA2 ALA 110 HA 0.15 0.15 0.82 -0.75 4.34 4.70 1zrrA2 ALA 110 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.39 1zrrA2 GLY 111 H -0.24 0.10 -0.05 -0.55 8.43 7.69 1zrrA2 GLY 111 HA2 -0.12 0.23 0.69 -0.51 4.01 4.30 1zrrA2 GLY 111 HA3 -0.22 -0.03 0.31 -0.51 4.01 3.57 1zrrA2 LEU 112 H -0.53 0.23 0.18 -0.55 8.37 7.70 1zrrA2 LEU 112 HA -0.10 0.21 0.75 -0.75 4.35 4.46 1zrrA2 LEU 112 HB2 -0.12 0.01 -0.25 -0.04 1.64 1.24 1zrrA2 LEU 112 HB3 -0.23 0.02 -0.03 -0.04 1.64 1.37 1zrrA2 LEU 112 HG -0.02 -0.16 -0.00 -0.04 1.64 1.42 1zrrA2 LEU 112 HD13 0.02 0.10 0.03 -0.04 0.93 1.04 1zrrA2 LEU 112 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.81 1zrrA2 PHE 113 H 0.07 0.29 0.13 -0.55 8.34 8.28 1zrrA2 PHE 113 HA -0.15 0.19 0.93 -0.75 4.62 4.83 1zrrA2 PHE 113 HB2 -0.10 -0.12 0.22 -0.04 3.15 3.11 1zrrA2 PHE 113 HB3 -0.09 0.08 0.06 -0.04 3.06 3.08 1zrrA2 PHE 113 HD2 -0.16 0.04 -0.12 -0.04 7.28 7.00 1zrrA2 PHE 113 HE2 -0.43 -0.04 -0.09 -0.04 7.38 6.78 1zrrA2 PHE 113 HZ -1.21 -0.02 -0.03 -0.04 7.32 6.02 1zrrA2 CYS 114 H -0.22 0.12 0.05 -0.55 8.50 7.90 1zrrA2 CYS 114 HA -0.16 0.23 0.74 -0.75 4.58 4.63 1zrrA2 CYS 114 HB2 -2.03 -0.06 -0.03 -0.04 2.97 0.81 1zrrA2 CYS 114 HB3 0.02 0.01 0.03 -0.04 2.97 2.99 1zrrA2 LEU 115 H -0.26 0.40 0.31 -0.55 8.37 8.27 1zrrA2 LEU 115 HA -0.16 0.14 0.75 -0.75 4.35 4.33 1zrrA2 LEU 115 HB2 0.01 0.00 -0.03 -0.04 1.64 1.58 1zrrA2 LEU 115 HB3 -0.12 -0.02 0.03 -0.04 1.64 1.48 1zrrA2 LEU 115 HG -0.02 0.25 -0.08 -0.04 1.64 1.75 1zrrA2 LEU 115 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 1zrrA2 LEU 115 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.69 1zrrA2 HIS 116 H -0.12 0.26 0.21 -0.55 8.41 8.21 1zrrA2 HIS 116 HA 0.03 0.17 1.02 -0.75 4.63 5.09 1zrrA2 HIS 116 HB2 -0.06 -0.16 0.04 -0.04 3.26 3.05 1zrrA2 HIS 116 HB3 0.00 0.20 0.07 -0.04 3.20 3.43 1zrrA2 HIS 116 HD2 0.41 -0.12 -0.05 -0.04 6.97 7.16 1zrrA2 HIS 116 HE1 0.13 -0.02 0.11 -0.04 7.75 7.92 1zrrA2 ILE 117 H 0.25 0.27 0.10 -0.55 8.25 8.32 1zrrA2 ILE 117 HA -0.08 0.17 0.96 -0.75 4.18 4.47 1zrrA2 ILE 117 HB -0.13 0.09 -0.06 -0.04 1.89 1.75 1zrrA2 ILE 117 HG12 -0.14 0.06 -0.03 -0.04 1.49 1.33 1zrrA2 ILE 117 HG13 -0.07 -0.09 -0.27 -0.04 1.21 0.74 1zrrA2 ILE 117 HG23 -0.24 -0.01 -0.11 -0.04 0.93 0.53 1zrrA2 ILE 117 HD13 -0.05 -0.00 -0.03 -0.04 0.88 0.76 1zrrA2 GLY 118 H -0.07 0.16 0.17 -0.55 8.43 8.14 1zrrA2 GLY 118 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 1zrrA2 GLY 118 HA3 0.04 0.07 0.49 -0.51 4.01 4.10 1zrrA2 ASP 119 H 0.10 0.14 0.10 -0.55 8.40 8.20 1zrrA2 ASP 119 HA 0.31 0.21 0.88 -0.75 4.63 5.27 1zrrA2 ASP 119 HB2 0.10 -0.00 0.26 -0.04 2.71 3.03 1zrrA2 ASP 119 HB3 0.13 -0.07 0.16 -0.04 2.70 2.88 1zrrA2 GLU 120 H 0.31 0.45 -0.18 -0.55 8.60 8.65 1zrrA2 GLU 120 HA 0.12 -0.10 0.56 -0.75 4.29 4.11 1zrrA2 GLU 120 HB2 0.25 0.06 0.01 -0.04 2.09 2.38 1zrrA2 GLU 120 HB3 0.15 0.01 0.10 -0.04 1.99 2.20 1zrrA2 GLU 120 HG2 0.17 -0.24 -0.52 -0.04 2.34 1.72 1zrrA2 GLU 120 HG3 0.27 0.11 -0.08 -0.04 2.34 2.60 1zrrA2 VAL 121 H 0.07 0.72 0.38 -0.55 8.24 8.86 1zrrA2 VAL 121 HA 0.11 0.17 1.03 -0.75 4.13 4.69 1zrrA2 VAL 121 HB 0.14 0.06 -0.01 -0.04 2.12 2.26 1zrrA2 VAL 121 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.76 1zrrA2 VAL 121 HG23 0.08 0.03 -0.28 -0.04 0.95 0.74 1zrrA2 PHE 122 H 0.16 0.33 0.25 -0.55 8.34 8.53 1zrrA2 PHE 122 HA -0.05 0.12 1.07 -0.75 4.62 5.00 1zrrA2 PHE 122 HB2 -0.10 0.21 0.24 -0.04 3.15 3.46 1zrrA2 PHE 122 HB3 -0.11 -0.04 -0.01 -0.04 3.06 2.86 1zrrA2 PHE 122 HD2 -0.13 -0.06 -0.30 -0.04 7.28 6.75 1zrrA2 PHE 122 HE2 -0.22 -0.03 -0.15 -0.04 7.38 6.93 1zrrA2 PHE 122 HZ -0.17 -0.01 -0.10 -0.04 7.32 7.00 1zrrA2 GLN 123 H -0.02 0.50 0.28 -0.55 8.47 8.68 1zrrA2 GLN 123 HA 0.05 0.33 0.94 -0.75 4.36 4.92 1zrrA2 GLN 123 HB2 0.10 0.09 0.13 -0.04 2.15 2.43 1zrrA2 GLN 123 HB3 0.08 -0.04 -0.04 -0.04 2.02 1.98 1zrrA2 GLN 123 HG2 0.07 -0.01 -0.07 -0.04 2.40 2.35 1zrrA2 GLN 123 HG3 0.04 -0.13 -0.66 -0.04 2.39 1.61 1zrrA2 GLN 123 HE21 0.29 -0.05 -0.09 -0.04 6.97 7.07 1zrrA2 GLN 123 HE22 -0.43 0.04 -0.08 -0.04 7.69 7.18 1zrrA2 VAL 124 H 0.09 0.38 0.24 -0.55 8.24 8.41 1zrrA2 VAL 124 HA 0.04 0.08 1.01 -0.75 4.13 4.51 1zrrA2 VAL 124 HB -0.01 0.08 0.12 -0.04 2.12 2.26 1zrrA2 VAL 124 HG13 0.02 0.04 -0.01 -0.04 0.97 0.98 1zrrA2 VAL 124 HG23 -0.16 -0.03 -0.13 -0.04 0.95 0.59 1zrrA2 LEU 125 H 0.03 0.42 -0.03 -0.55 8.37 8.24 1zrrA2 LEU 125 HA 0.03 0.21 0.89 -0.75 4.35 4.73 1zrrA2 LEU 125 HB2 0.05 0.02 -0.13 -0.04 1.64 1.54 1zrrA2 LEU 125 HB3 0.03 -0.07 0.18 -0.04 1.64 1.74 1zrrA2 LEU 125 HG 0.01 -0.01 -0.08 -0.04 1.64 1.53 1zrrA2 LEU 125 HD13 0.02 0.03 -0.01 -0.04 0.93 0.94 1zrrA2 LEU 125 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1zrrA2 CYS 126 H -0.06 0.30 -0.14 -0.55 8.50 8.05 1zrrA2 CYS 126 HA -0.05 0.05 0.51 -0.75 4.58 4.34 1zrrA2 CYS 126 HB2 -0.04 -0.02 -0.14 -0.04 2.97 2.73 1zrrA2 CYS 126 HB3 -0.11 -0.00 -0.00 -0.04 2.97 2.82 1zrrA2 GLU 127 H -0.07 0.16 0.05 -0.55 8.60 8.20 1zrrA2 GLU 127 HA -0.30 0.22 1.00 -0.75 4.29 4.46 1zrrA2 GLU 127 HB2 -0.14 0.14 0.01 -0.04 2.09 2.06 1zrrA2 GLU 127 HB3 -0.18 -0.16 0.03 -0.04 1.99 1.64 1zrrA2 GLU 127 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 1zrrA2 GLU 127 HG3 0.05 -0.06 -0.14 -0.04 2.34 2.15 1zrrA2 LYS 128 H -0.30 0.27 0.14 -0.55 8.42 7.98 1zrrA2 LYS 128 HA -0.09 0.22 0.91 -0.75 4.32 4.60 1zrrA2 LYS 128 HB2 -0.24 0.04 0.08 -0.04 1.87 1.71 1zrrA2 LYS 128 HB3 -0.14 -0.05 0.15 -0.04 1.79 1.71 1zrrA2 LYS 128 HG2 -0.11 -0.07 -0.38 -0.04 1.46 0.86 1zrrA2 LYS 128 HG3 -0.08 0.02 -0.05 -0.04 1.46 1.30 1zrrA2 LYS 128 HD2 -0.04 -0.05 0.09 -0.04 1.69 1.64 1zrrA2 LYS 128 HD3 -0.04 0.15 -0.06 -0.04 1.68 1.69 1zrrA2 LYS 128 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.89 1zrrA2 LYS 128 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1zrrA2 ASN 129 H -0.11 0.14 0.18 -0.55 8.53 8.20 1zrrA2 ASN 129 HA -0.32 0.23 0.41 -0.75 4.76 4.33 1zrrA2 ASN 129 HB2 -0.03 -0.03 0.18 -0.04 2.88 2.97 1zrrA2 ASN 129 HB3 0.10 -0.04 0.22 -0.04 2.79 3.03 1zrrA2 ASN 129 HD21 0.11 -0.06 0.12 -0.04 7.03 7.16 1zrrA2 ASN 129 HD22 0.10 0.14 0.21 -0.04 7.74 8.15 1zrrA2 ASP 130 H -0.39 -0.24 -1.16 -0.55 8.40 6.06 1zrrA2 ASP 130 HA -0.67 0.00 0.53 -0.75 4.63 3.73 1zrrA2 ASP 130 HB2 -0.79 0.01 0.25 -0.04 2.71 2.13 1zrrA2 ASP 130 HB3 -0.41 -0.11 0.23 -0.04 2.70 2.36 1zrrA2 LEU 131 H -0.71 0.11 0.20 -0.55 8.37 7.42 1zrrA2 LEU 131 HA -0.44 0.21 1.04 -0.75 4.35 4.41 1zrrA2 LEU 131 HB2 -0.13 0.26 -0.00 -0.04 1.64 1.72 1zrrA2 LEU 131 HB3 -0.49 -0.03 -0.07 -0.04 1.64 1.01 1zrrA2 LEU 131 HG -0.42 -0.09 -0.11 -0.04 1.64 0.98 1zrrA2 LEU 131 HD13 -0.06 0.01 -0.56 -0.04 0.93 0.28 1zrrA2 LEU 131 HD23 -0.24 -0.01 -0.19 -0.04 0.89 0.41 1zrrA2 ILE 132 H -0.09 0.42 0.26 -0.55 8.25 8.29 1zrrA2 ILE 132 HA -0.13 0.30 0.89 -0.75 4.18 4.48 1zrrA2 ILE 132 HB -0.11 -0.04 0.08 -0.04 1.89 1.78 1zrrA2 ILE 132 HG12 -0.13 -0.05 -0.04 -0.04 1.49 1.23 1zrrA2 ILE 132 HG13 0.03 0.16 0.09 -0.04 1.21 1.45 1zrrA2 ILE 132 HG23 0.09 0.00 -0.18 -0.04 0.93 0.80 1zrrA2 ILE 132 HD13 -0.78 -0.02 -0.29 -0.04 0.88 -0.25 1zrrA2 SER 133 H -0.01 0.19 0.18 -0.55 8.46 8.28 1zrrA2 SER 133 HA -0.02 0.34 1.06 -0.75 4.49 5.12 1zrrA2 SER 133 HB2 0.02 -0.08 -0.14 -0.04 3.95 3.70 1zrrA2 SER 133 HB3 0.01 -0.02 0.00 -0.04 3.93 3.88 1zrrA2 VAL 134 H -0.09 0.34 0.21 -0.55 8.24 8.15 1zrrA2 VAL 134 HA -0.09 0.22 0.89 -0.75 4.13 4.39 1zrrA2 VAL 134 HB -0.15 0.07 0.08 -0.04 2.12 2.08 1zrrA2 VAL 134 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.89 1zrrA2 VAL 134 HG23 -0.36 0.02 -0.01 -0.04 0.95 0.56 1zrrA2 PRO 135 HA -0.06 -0.03 0.41 -0.51 4.44 4.26 1zrrA2 PRO 135 HB2 -0.17 0.10 -0.04 -0.04 2.28 2.13 1zrrA2 PRO 135 HB3 -0.07 0.04 0.12 -0.04 2.02 2.06 1zrrA2 PRO 135 HG2 -0.29 -0.02 -0.00 -0.04 2.03 1.67 1zrrA2 PRO 135 HG3 -0.13 0.15 0.08 -0.04 2.03 2.09 1zrrA2 PRO 135 HD2 -0.16 0.04 0.18 -0.04 3.68 3.70 1zrrA2 PRO 135 HD3 -0.10 0.38 0.19 -0.04 3.65 4.07 1zrrA2 ALA 136 H -0.01 0.04 0.04 -0.55 8.40 7.92 1zrrA2 ALA 136 HA 0.06 0.14 0.47 -0.75 4.34 4.26 1zrrA2 ALA 136 HB3 0.09 -0.05 -0.38 -0.04 1.41 1.03 1zrrA2 HIS 137 H 0.08 0.25 0.25 -0.55 8.41 8.45 1zrrA2 HIS 137 HA 0.01 -0.05 0.24 -0.75 4.63 4.08 1zrrA2 HIS 137 HB2 -0.01 -0.11 0.14 -0.04 3.26 3.24 1zrrA2 HIS 137 HB3 0.01 0.03 -0.19 -0.04 3.20 3.01 1zrrA2 HIS 137 HD2 -0.01 -0.01 0.06 -0.04 6.97 6.96 1zrrA2 HIS 137 HE1 -0.06 -0.07 -0.05 -0.04 7.75 7.52 1zrrA2 THR 138 H -0.24 0.23 -0.10 -0.55 8.28 7.61 1zrrA2 THR 138 HA -0.24 0.13 0.84 -0.75 4.39 4.37 1zrrA2 THR 138 HB -0.30 0.21 0.09 -0.04 4.32 4.28 1zrrA2 THR 138 HG23 -0.17 0.02 -0.14 -0.04 1.22 0.90 1zrrA2 PRO 139 HA -0.07 0.25 0.60 -0.51 4.44 4.71 1zrrA2 PRO 139 HB2 -0.25 -0.07 0.09 -0.04 2.28 2.01 1zrrA2 PRO 139 HB3 -0.51 -0.08 0.15 -0.04 2.02 1.54 1zrrA2 PRO 139 HG2 -0.43 0.22 0.16 -0.04 2.03 1.94 1zrrA2 PRO 139 HG3 -0.49 -0.06 0.14 -0.04 2.03 1.58 1zrrA2 PRO 139 HD2 -0.18 0.06 0.40 -0.04 3.68 3.92 1zrrA2 PRO 139 HD3 -0.20 0.18 0.30 -0.04 3.65 3.89 1zrrA2 HIS 140 H 0.04 0.43 0.50 -0.55 8.41 8.83 1zrrA2 HIS 140 HA -0.18 -0.09 0.55 -0.75 4.63 4.16 1zrrA2 HIS 140 HB2 -0.24 -0.08 0.18 -0.04 3.26 3.08 1zrrA2 HIS 140 HB3 -0.12 0.17 -0.45 -0.04 3.20 2.76 1zrrA2 HIS 140 HD2 -0.64 -0.05 -0.07 -0.04 6.97 6.18 1zrrA2 HIS 140 HE1 0.05 -0.06 0.01 -0.04 7.75 7.70 1zrrA2 TRP 141 H -0.77 0.06 0.09 -0.55 7.97 6.80 1zrrA2 TRP 141 HA 0.01 0.35 0.86 -0.75 4.62 5.09 1zrrA2 TRP 141 HB2 0.14 0.17 0.10 -0.04 3.23 3.59 1zrrA2 TRP 141 HB3 0.12 -0.10 -0.11 -0.04 3.23 3.10 1zrrA2 TRP 141 HD1 -0.01 -0.06 -0.27 -0.04 7.22 6.85 1zrrA2 TRP 141 HE1 -0.06 -0.01 -0.11 -0.04 10.20 9.98 1zrrA2 TRP 141 HE3 0.20 -0.02 -0.10 -0.04 7.59 7.63 1zrrA2 TRP 141 HZ2 -0.24 0.04 -0.08 -0.04 7.44 7.13 1zrrA2 TRP 141 HZ3 0.14 0.01 -0.12 -0.04 7.13 7.12 1zrrA2 TRP 141 HH2 -0.16 0.03 -0.12 -0.04 7.19 6.90 1zrrA2 PHE 142 H 0.71 0.34 0.01 -0.55 8.34 8.83 1zrrA2 PHE 142 HA 0.09 -0.03 0.44 -0.75 4.62 4.38 1zrrA2 PHE 142 HB2 0.01 0.13 -0.41 -0.04 3.15 2.84 1zrrA2 PHE 142 HB3 -0.02 -0.04 -0.06 -0.04 3.06 2.89 1zrrA2 PHE 142 HD2 -0.24 0.09 -0.02 -0.04 7.28 7.07 1zrrA2 PHE 142 HE2 -0.19 -0.02 -0.03 -0.04 7.38 7.10 1zrrA2 PHE 142 HZ -0.20 -0.04 -0.04 -0.04 7.32 7.00 1zrrA2 ASP 143 H -0.29 0.21 0.05 -0.55 8.40 7.83 1zrrA2 ASP 143 HA 0.06 0.12 0.70 -0.75 4.63 4.76 1zrrA2 ASP 143 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 1zrrA2 ASP 143 HB3 0.04 0.10 -0.21 -0.04 2.70 2.58 1zrrA2 MET 144 H 0.02 0.18 0.04 -0.55 8.47 8.16 1zrrA2 MET 144 HA -0.13 0.18 0.72 -0.75 4.52 4.54 1zrrA2 MET 144 HB2 0.13 0.00 -0.03 -0.04 2.15 2.21 1zrrA2 MET 144 HB3 0.20 0.03 0.00 -0.04 2.03 2.22 1zrrA2 MET 144 HG2 -0.15 -0.05 -0.38 -0.04 2.63 2.01 1zrrA2 MET 144 HG3 0.25 0.01 -0.13 -0.04 2.56 2.65 1zrrA2 MET 144 HE3 -0.51 0.02 -0.04 -0.04 2.10 1.53 1zrrA2 GLY 145 H 0.00 0.10 -0.30 -0.55 8.43 7.69 1zrrA2 GLY 145 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 1zrrA2 GLY 145 HA3 0.01 -0.24 0.42 -0.51 4.01 3.69 1zrrA2 SER 146 H 0.02 0.02 0.14 -0.55 8.46 8.10 1zrrA2 SER 146 HA 0.04 0.01 0.71 -0.75 4.49 4.50 1zrrA2 SER 146 HB2 0.03 0.02 0.13 -0.04 3.95 4.08 1zrrA2 SER 146 HB3 0.03 0.00 0.15 -0.04 3.93 4.07 1zrrA2 GLU 147 H 0.07 0.15 0.22 -0.55 8.60 8.48 1zrrA2 GLU 147 HA 0.26 0.27 0.91 -0.75 4.29 4.98 1zrrA2 GLU 147 HB2 0.06 -0.20 -0.01 -0.04 2.09 1.90 1zrrA2 GLU 147 HB3 0.30 0.09 -0.02 -0.04 1.99 2.32 1zrrA2 GLU 147 HG2 0.04 0.00 0.26 -0.04 2.34 2.60 1zrrA2 GLU 147 HG3 0.04 -0.08 0.07 -0.04 2.34 2.32 1zrrA2 PRO 148 HA 0.05 0.17 0.67 -0.51 4.44 4.82 1zrrA2 PRO 148 HB2 0.07 0.02 0.17 -0.04 2.28 2.49 1zrrA2 PRO 148 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1zrrA2 PRO 148 HG2 0.13 -0.05 -0.02 -0.04 2.03 2.05 1zrrA2 PRO 148 HG3 0.10 0.08 0.00 -0.04 2.03 2.17 1zrrA2 PRO 148 HD2 0.31 0.01 -0.01 -0.04 3.68 3.94 1zrrA2 PRO 148 HD3 0.19 0.40 0.20 -0.04 3.65 4.40 1zrrA2 ASN 149 H -0.01 0.09 -0.61 -0.55 8.53 7.45 1zrrA2 ASN 149 HA -0.16 0.00 -0.01 -0.75 4.76 3.84 1zrrA2 ASN 149 HB2 -0.02 -0.21 -0.33 -0.04 2.88 2.28 1zrrA2 ASN 149 HB3 0.00 0.13 0.48 -0.04 2.79 3.37 1zrrA2 ASN 149 HD21 -0.03 0.03 0.14 -0.04 7.03 7.13 1zrrA2 ASN 149 HD22 -0.01 -0.04 0.11 -0.04 7.74 7.75 1zrrA2 PHE 150 H -0.44 -0.01 -0.04 -0.55 8.34 7.29 1zrrA2 PHE 150 HA -0.01 0.18 0.61 -0.75 4.62 4.65 1zrrA2 PHE 150 HB2 -0.08 0.22 0.11 -0.04 3.15 3.35 1zrrA2 PHE 150 HB3 0.03 -0.07 -0.05 -0.04 3.06 2.93 1zrrA2 PHE 150 HD2 -0.12 -0.03 -0.34 -0.04 7.28 6.74 1zrrA2 PHE 150 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.15 1zrrA2 PHE 150 HZ -0.02 -0.00 -0.13 -0.04 7.32 7.13 1zrrA2 THR 151 H 0.15 0.88 0.29 -0.55 8.28 9.05 1zrrA2 THR 151 HA 0.00 0.31 0.96 -0.75 4.39 4.90 1zrrA2 THR 151 HB 0.07 -0.09 0.18 -0.04 4.32 4.43 1zrrA2 THR 151 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 1zrrA2 ALA 152 H 0.12 0.31 0.17 -0.55 8.40 8.45 1zrrA2 ALA 152 HA -0.26 0.17 0.99 -0.75 4.34 4.48 1zrrA2 ALA 152 HB3 -0.17 0.01 -0.05 -0.04 1.41 1.16 1zrrA2 ILE 153 H 0.05 0.45 0.26 -0.55 8.25 8.46 1zrrA2 ILE 153 HA 0.08 0.14 1.00 -0.75 4.18 4.65 1zrrA2 ILE 153 HB 0.28 -0.11 0.30 -0.04 1.89 2.33 1zrrA2 ILE 153 HG12 0.31 0.00 -0.11 -0.04 1.49 1.65 1zrrA2 ILE 153 HG13 0.24 -0.01 -0.24 -0.04 1.21 1.17 1zrrA2 ILE 153 HG23 0.31 0.03 -0.14 -0.04 0.93 1.09 1zrrA2 ILE 153 HD13 0.20 -0.01 -0.14 -0.04 0.88 0.89 1zrrA2 ARG 154 H -0.13 0.57 0.43 -0.55 8.46 8.77 1zrrA2 ARG 154 HA -0.35 0.26 0.93 -0.75 4.34 4.42 1zrrA2 ARG 154 HB2 -0.21 -0.13 -0.18 -0.04 1.90 1.34 1zrrA2 ARG 154 HB3 -0.32 0.07 -0.17 -0.04 1.80 1.34 1zrrA2 ARG 154 HG2 -0.37 0.02 0.07 -0.04 1.67 1.35 1zrrA2 ARG 154 HG3 -0.34 -0.00 -0.12 -0.04 1.67 1.17 1zrrA2 ARG 154 HD2 -0.37 -0.08 -0.12 -0.04 3.22 2.61 1zrrA2 ARG 154 HD3 -0.36 0.04 -0.07 -0.04 3.22 2.80 1zrrA2 ILE 155 H -0.50 0.18 0.16 -0.55 8.25 7.54 1zrrA2 ILE 155 HA -0.58 0.14 0.96 -0.75 4.18 3.94 1zrrA2 ILE 155 HB -0.72 0.02 -0.07 -0.04 1.89 1.09 1zrrA2 ILE 155 HG12 -0.64 -0.02 0.14 -0.04 1.49 0.93 1zrrA2 ILE 155 HG13 -1.03 0.02 0.03 -0.04 1.21 0.18 1zrrA2 ILE 155 HG23 -0.91 0.03 0.02 -0.04 0.93 0.02 1zrrA2 ILE 155 HD13 -1.16 0.06 -0.24 -0.04 0.88 -0.49 1zrrA2 PHE 156 H 0.22 0.75 0.22 -0.55 8.34 8.98 1zrrA2 PHE 156 HA -0.09 0.13 0.75 -0.75 4.62 4.65 1zrrA2 PHE 156 HB2 0.02 -0.06 0.21 -0.04 3.15 3.28 1zrrA2 PHE 156 HB3 0.01 0.01 -0.02 -0.04 3.06 3.03 1zrrA2 PHE 156 HD2 -0.07 -0.01 -0.29 -0.04 7.28 6.86 1zrrA2 PHE 156 HE2 -0.04 -0.01 -0.22 -0.04 7.38 7.07 1zrrA2 PHE 156 HZ -0.01 -0.01 -0.14 -0.04 7.32 7.12 1zrrA2 ASP 157 H -0.06 0.25 0.19 -0.55 8.40 8.23 1zrrA2 ASP 157 HA 0.15 0.12 0.88 -0.75 4.63 5.02 1zrrA2 ASP 157 HB2 0.14 -0.01 0.10 -0.04 2.71 2.91 1zrrA2 ASP 157 HB3 0.09 0.03 -0.16 -0.04 2.70 2.62 1zrrA2 ASN 158 H 0.14 0.11 0.16 -0.55 8.53 8.40 1zrrA2 ASN 158 HA 0.12 0.19 0.71 -0.75 4.76 5.03 1zrrA2 ASN 158 HB2 0.11 0.01 0.12 -0.04 2.88 3.08 1zrrA2 ASN 158 HB3 0.11 -0.07 0.01 -0.04 2.79 2.79 1zrrA2 ASN 158 HD21 0.07 0.01 0.01 -0.04 7.03 7.09 1zrrA2 ASN 158 HD22 0.07 0.01 0.00 -0.04 7.74 7.78 1zrrA2 PRO 159 HA 0.69 0.15 0.42 -0.51 4.44 5.20 1zrrA2 PRO 159 HB2 0.02 0.08 0.05 -0.04 2.28 2.39 1zrrA2 PRO 159 HB3 0.24 0.07 0.12 -0.04 2.02 2.41 1zrrA2 PRO 159 HG2 0.06 -0.11 0.19 -0.04 2.03 2.13 1zrrA2 PRO 159 HG3 0.08 0.09 0.12 -0.04 2.03 2.28 1zrrA2 PRO 159 HD2 0.10 0.08 0.25 -0.04 3.68 4.07 1zrrA2 PRO 159 HD3 0.13 0.20 0.22 -0.04 3.65 4.16 1zrrA2 GLU 160 H 0.05 0.12 0.04 -0.55 8.60 8.26 1zrrA2 GLU 160 HA -0.07 0.09 0.30 -0.75 4.29 3.85 1zrrA2 GLU 160 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1zrrA2 GLU 160 HB3 0.04 -0.02 -0.04 -0.04 1.99 1.93 1zrrA2 GLU 160 HG2 0.01 0.06 0.04 -0.04 2.34 2.40 1zrrA2 GLU 160 HG3 -0.02 0.00 0.08 -0.04 2.34 2.36 1zrrA2 GLY 161 H 0.17 -0.10 -1.63 -0.55 8.43 6.32 1zrrA2 GLY 161 HA2 0.12 0.02 0.46 -0.51 4.01 4.09 1zrrA2 GLY 161 HA3 0.21 -0.03 0.27 -0.51 4.01 3.94 1zrrA2 TRP 162 H 0.47 0.45 0.19 -0.55 7.97 8.53 1zrrA2 TRP 162 HA 0.09 -0.09 1.05 -0.75 4.62 4.91 1zrrA2 TRP 162 HB2 0.08 0.06 0.08 -0.04 3.23 3.41 1zrrA2 TRP 162 HB3 0.15 -0.09 0.03 -0.04 3.23 3.28 1zrrA2 TRP 162 HD1 0.03 0.09 0.25 -0.04 7.22 7.54 1zrrA2 TRP 162 HE1 -0.04 -0.14 -0.01 -0.04 10.20 9.98 1zrrA2 TRP 162 HE3 -0.06 -0.01 -0.03 -0.04 7.59 7.45 1zrrA2 TRP 162 HZ2 -0.12 -0.08 -0.05 -0.04 7.44 7.14 1zrrA2 TRP 162 HZ3 -0.15 0.17 0.12 -0.04 7.13 7.22 1zrrA2 TRP 162 HH2 -0.17 -0.00 -0.01 -0.04 7.19 6.96 1zrrA2 ILE 163 H 0.15 0.42 0.34 -0.55 8.25 8.61 1zrrA2 ILE 163 HA -0.41 0.12 0.77 -0.75 4.18 3.90 1zrrA2 ILE 163 HB -0.02 0.00 0.03 -0.04 1.89 1.86 1zrrA2 ILE 163 HG12 -0.03 0.03 -0.03 -0.04 1.49 1.42 1zrrA2 ILE 163 HG13 -0.15 -0.20 0.11 -0.04 1.21 0.93 1zrrA2 ILE 163 HG23 0.07 0.02 -0.22 -0.04 0.93 0.76 1zrrA2 ILE 163 HD13 -0.09 0.01 -0.02 -0.04 0.88 0.74 1zrrA2 ALA 164 H -0.41 0.08 0.12 -0.55 8.40 7.65 1zrrA2 ALA 164 HA -0.72 0.11 0.44 -0.75 4.34 3.42 1zrrA2 ALA 164 HB3 -0.21 -0.03 0.15 -0.04 1.41 1.28 1zrrA2 GLN 165 H -0.06 0.13 0.12 -0.55 8.47 8.12 1zrrA2 GLN 165 HA 0.18 0.24 0.74 -0.75 4.36 4.77 1zrrA2 GLN 165 HB2 -0.06 -0.01 -0.09 -0.04 2.15 1.94 1zrrA2 GLN 165 HB3 -0.12 -0.28 0.08 -0.04 2.02 1.65 1zrrA2 GLN 165 HG2 0.17 0.68 -0.16 -0.04 2.40 3.04 1zrrA2 GLN 165 HG3 0.03 -0.14 -0.36 -0.04 2.39 1.88 1zrrA2 GLN 165 HE21 0.16 0.54 0.03 -0.04 6.97 7.66 1zrrA2 GLN 165 HE22 0.06 -0.11 -0.07 -0.04 7.69 7.53 1zrrA2 PHE 166 H -0.09 0.06 0.10 -0.55 8.34 7.86 1zrrA2 PHE 166 HA 0.01 0.23 0.80 -0.75 4.62 4.91 1zrrA2 PHE 166 HB2 0.02 0.05 0.03 -0.04 3.15 3.21 1zrrA2 PHE 166 HB3 0.03 0.06 -0.03 -0.04 3.06 3.08 1zrrA2 PHE 166 HD2 0.05 0.05 -0.09 -0.04 7.28 7.24 1zrrA2 PHE 166 HE2 0.07 0.03 0.02 -0.04 7.38 7.46 1zrrA2 PHE 166 HZ 0.09 0.02 0.03 -0.04 7.32 7.43 1zrrA2 THR 167 H -1.64 -0.12 0.17 -0.55 8.28 6.14 1zrrA2 THR 167 HA -0.14 0.29 0.90 -0.75 4.39 4.68 1zrrA2 THR 167 HB -0.77 -0.10 0.14 -0.04 4.32 3.55 1zrrA2 THR 167 HG23 -0.06 0.00 -0.04 -0.04 1.22 1.08 1zrrA2 GLY 168 H -0.56 -0.10 0.12 -0.55 8.43 7.34 1zrrA2 GLY 168 HA2 -0.12 0.04 0.25 -0.51 4.01 3.67 1zrrA2 GLY 168 HA3 -0.11 0.23 0.70 -0.51 4.01 4.32 1zrrA2 ASP 169 H -0.24 -0.06 -0.13 -0.55 8.40 7.42 1zrrA2 ASP 169 HA -0.04 0.16 0.54 -0.75 4.63 4.53 1zrrA2 ASP 169 HB2 0.02 0.02 -0.06 -0.04 2.71 2.64 1zrrA2 ASP 169 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.70 1zrrA2 ASP 170 H -0.02 0.20 0.07 -0.55 8.40 8.11 1zrrA2 ASP 170 HA 0.05 0.14 1.00 -0.75 4.63 5.07 1zrrA2 ASP 170 HB2 -0.03 0.03 0.20 -0.04 2.71 2.86 1zrrA2 ASP 170 HB3 -0.03 -0.01 0.06 -0.04 2.70 2.67 1zrrA2 ILE 171 H 0.10 0.26 -0.02 -0.55 8.25 8.04 1zrrA2 ILE 171 HA -0.10 0.16 0.48 -0.75 4.18 3.97 1zrrA2 ILE 171 HB 0.04 0.08 0.04 -0.04 1.89 2.01 1zrrA2 ILE 171 HG12 0.15 -0.06 -0.18 -0.04 1.49 1.36 1zrrA2 ILE 171 HG13 0.12 0.01 -0.37 -0.04 1.21 0.92 1zrrA2 ILE 171 HG23 0.21 0.00 -0.05 -0.04 0.93 1.06 1zrrA2 ILE 171 HD13 0.36 0.02 -0.10 -0.04 0.88 1.12 1zrrA2 ALA 172 H -0.19 0.08 -0.21 -0.55 8.40 7.54 1zrrA2 ALA 172 HA -1.37 0.06 0.34 -0.75 4.34 2.62 1zrrA2 ALA 172 HB3 -0.91 0.03 0.04 -0.04 1.41 0.53 1zrrA2 SER 173 H -0.23 0.15 -0.38 -0.55 8.46 7.45 1zrrA2 SER 173 HA -0.18 0.01 0.25 -0.75 4.49 3.81 1zrrA2 SER 173 HB2 -0.15 0.07 -0.05 -0.04 3.95 3.78 1zrrA2 SER 173 HB3 -0.11 -0.03 0.09 -0.04 3.93 3.84 1zrrA2 ALA 174 H -0.52 0.25 -1.45 -0.55 8.40 6.14 1zrrA2 ALA 174 HA -0.39 0.03 0.54 -0.75 4.34 3.76 1zrrA2 ALA 174 HB3 -1.04 -0.04 0.06 -0.04 1.41 0.35 1zrrA2 TYR 175 H -0.62 0.38 0.02 -0.55 8.29 7.51 1zrrA2 TYR 175 HA -0.11 0.16 0.79 -0.75 4.56 4.64 1zrrA2 TYR 175 HB2 -0.04 -0.04 0.04 -0.04 3.06 2.98 1zrrA2 TYR 175 HB3 -0.07 0.01 0.06 -0.04 2.98 2.94 1zrrA2 TYR 175 HD2 -0.35 0.06 -0.05 -0.04 7.15 6.76 1zrrA2 TYR 175 HE2 -0.42 -0.04 -0.15 -0.04 6.85 6.20 1zrrA2 PRO 176 HA -0.05 0.00 0.22 -0.51 4.44 4.10 1zrrA2 PRO 176 HB2 -0.05 -0.05 -0.09 -0.04 2.28 2.05 1zrrA2 PRO 176 HB3 -0.10 -0.01 -0.05 -0.04 2.02 1.82 1zrrA2 PRO 176 HG2 -0.08 -0.03 -0.11 -0.04 2.03 1.77 1zrrA2 PRO 176 HG3 -0.12 0.09 -0.00 -0.04 2.03 1.95 1zrrA2 PRO 176 HD2 -0.17 0.29 -0.83 -0.04 3.68 2.93 1zrrA2 PRO 176 HD3 -0.25 0.09 -0.67 -0.04 3.65 2.78 1zrrA2 ARG 177 H -0.03 0.13 -0.63 -0.55 8.46 7.38 1zrrA2 ARG 177 HA -0.00 0.01 0.65 -0.75 4.34 4.24 1zrrA2 ARG 177 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.78 1zrrA2 ARG 177 HB3 -0.01 0.03 -0.03 -0.04 1.80 1.75 1zrrA2 ARG 177 HG2 0.00 0.09 -0.34 -0.04 1.67 1.39 1zrrA2 ARG 177 HG3 -0.00 -0.04 -0.05 -0.04 1.67 1.53 1zrrA2 ARG 177 HD2 -0.01 0.01 -0.11 -0.04 3.22 3.06 1zrrA2 ARG 177 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 1zrrA2 LEU 178 H 0.01 -0.03 0.14 -0.55 8.37 7.94 1zrrA2 LEU 178 HA 0.02 0.19 0.56 -0.75 4.35 4.36 1zrrA2 LEU 178 HB2 -0.01 -0.02 -0.15 -0.04 1.64 1.42 1zrrA2 LEU 178 HB3 0.01 -0.13 0.10 -0.04 1.64 1.58 1zrrA2 LEU 178 HG -0.01 0.03 -0.09 -0.04 1.64 1.53 1zrrA2 LEU 178 HD13 -0.07 0.06 -0.27 -0.04 0.93 0.61 1zrrA2 LEU 178 HD23 0.00 0.02 -0.22 -0.04 0.89 0.66 1zrrA2 ALA 179 H 0.02 0.31 0.03 -0.55 8.40 8.22 1zrrA2 ALA 179 HA 0.02 0.08 0.17 -0.75 4.34 3.85 1zrrA2 ALA 179 HB3 0.01 0.02 -0.16 -0.04 1.41 1.24