============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 6 1.040 38.204 11.951 47.225 -99.200 -91.000 TRP6 6 1.020 37.786 10.828 45.183 -99.200 -91.000 TYR 18 0.840 39.753 1.895 42.341 -99.200 -91.000 TYR 19 0.840 44.419 8.597 43.648 -99.200 -91.000 PHE 20 1.000 35.080 3.603 46.763 -99.200 -91.000 HIS 22 0.900 36.809 4.213 51.497 -99.200 -91.000 HIS 49 0.900 17.704 12.269 42.438 -99.200 -91.000 HIS 54 0.900 15.942 -1.293 44.787 -99.200 -91.000 TRP 63 1.040 9.108 10.251 35.868 -99.200 -91.000 TRP6 63 1.020 9.912 10.032 33.659 -99.200 -91.000 TYR 82 0.840 21.091 4.942 33.168 -99.200 -91.000 PHE 93 1.000 23.320 13.754 36.870 -99.200 -91.000 PHE 100 1.000 17.103 6.335 29.532 -99.200 -91.000 PHE 115 1.000 20.458 18.659 48.914 -99.200 -91.000 PHE 124 1.000 20.375 12.728 47.114 -99.200 -91.000 PHE 129 1.000 25.399 19.091 52.769 -99.200 -91.000 PHE 141 1.000 23.472 0.630 46.443 -99.200 -91.000 HIS 147 0.900 18.908 8.126 45.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zquA1 LYS 6 HA 0.02 0.00 0.11 -0.75 4.32 3.69 2zquA1 LYS 6 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 2zquA1 LYS 6 HB3 0.04 0.00 -0.12 -0.04 1.79 1.67 2zquA1 LYS 6 HG2 0.00 0.01 0.00 -0.04 1.46 1.43 2zquA1 LYS 6 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2zquA1 LYS 6 HD2 -0.03 0.11 -0.07 -0.04 1.69 1.67 2zquA1 LYS 6 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2zquA1 LYS 6 HE2 -0.02 0.08 -0.07 -0.04 2.99 2.93 2zquA1 LYS 6 HE3 -0.05 -0.02 -0.10 -0.04 2.99 2.78 2zquA1 LEU 7 H 0.00 -0.01 -0.05 -0.55 8.37 7.77 2zquA1 LEU 7 HA -0.03 -0.04 0.29 -0.75 4.35 3.81 2zquA1 LEU 7 HB2 0.14 0.33 0.18 -0.04 1.64 2.25 2zquA1 LEU 7 HB3 0.21 -0.03 -0.04 -0.04 1.64 1.74 2zquA1 LEU 7 HG 0.10 -0.02 -0.32 -0.04 1.64 1.37 2zquA1 LEU 7 HD13 0.27 -0.01 -0.19 -0.04 0.93 0.97 2zquA1 LEU 7 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2zquA1 PRO 8 HA 0.10 0.06 0.35 -0.51 4.44 4.43 2zquA1 PRO 8 HB2 0.37 0.03 -0.03 -0.04 2.28 2.61 2zquA1 PRO 8 HB3 0.13 0.04 0.11 -0.04 2.02 2.26 2zquA1 PRO 8 HG2 -0.11 0.17 0.08 -0.04 2.03 2.13 2zquA1 PRO 8 HG3 -0.02 -0.03 0.05 -0.04 2.03 1.99 2zquA1 PRO 8 HD2 -0.27 0.07 0.05 -0.04 3.68 3.49 2zquA1 PRO 8 HD3 -0.12 -0.01 0.02 -0.04 3.65 3.50 2zquA1 PRO 9 HA 0.10 0.01 0.48 -0.51 4.44 4.51 2zquA1 PRO 9 HB2 0.07 0.06 0.13 -0.04 2.28 2.50 2zquA1 PRO 9 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2zquA1 PRO 9 HG2 0.06 0.08 0.07 -0.04 2.03 2.20 2zquA1 PRO 9 HG3 0.06 0.01 0.09 -0.04 2.03 2.16 2zquA1 PRO 9 HD2 0.12 0.15 0.18 -0.04 3.68 4.09 2zquA1 PRO 9 HD3 0.09 0.08 0.20 -0.04 3.65 3.98 2zquA1 GLY 10 H 0.08 0.18 0.21 -0.55 8.43 8.35 2zquA1 GLY 10 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 2zquA1 GLY 10 HA3 -0.16 0.04 0.68 -0.51 4.01 4.06 2zquA1 TRP 11 H 0.27 0.54 -0.21 -0.55 7.97 8.03 2zquA1 TRP 11 HA -0.04 0.29 0.90 -0.75 4.62 5.02 2zquA1 TRP 11 HB2 0.03 0.12 -0.05 -0.04 3.23 3.29 2zquA1 TRP 11 HB3 0.08 -0.07 -0.10 -0.04 3.23 3.09 2zquA1 TRP 11 HD1 -0.01 0.06 -0.33 -0.04 7.22 6.90 2zquA1 TRP 11 HE1 -0.04 0.04 -0.07 -0.04 10.20 10.10 2zquA1 TRP 11 HE3 0.10 -0.05 -0.41 -0.04 7.59 7.18 2zquA1 TRP 11 HZ2 -0.05 -0.01 -0.09 -0.04 7.44 7.26 2zquA1 TRP 11 HZ3 0.11 0.29 -0.38 -0.04 7.13 7.11 2zquA1 TRP 11 HH2 -0.01 -0.01 -0.24 -0.04 7.19 6.89 2zquA1 GLU 12 H 0.32 0.42 0.29 -0.55 8.60 9.08 2zquA1 GLU 12 HA 0.20 0.09 0.63 -0.75 4.29 4.46 2zquA1 GLU 12 HB2 0.25 0.07 -0.05 -0.04 2.09 2.32 2zquA1 GLU 12 HB3 0.26 -0.03 -0.00 -0.04 1.99 2.18 2zquA1 GLU 12 HG2 0.07 0.30 -0.40 -0.04 2.34 2.27 2zquA1 GLU 12 HG3 0.10 -0.05 0.06 -0.04 2.34 2.42 2zquA1 LYS 13 H 0.05 0.13 0.15 -0.55 8.42 8.19 2zquA1 LYS 13 HA -0.49 0.08 0.59 -0.75 4.32 3.74 2zquA1 LYS 13 HB2 -0.28 -0.02 0.10 -0.04 1.87 1.63 2zquA1 LYS 13 HB3 -0.12 -0.03 0.13 -0.04 1.79 1.73 2zquA1 LYS 13 HG2 -0.27 0.10 -0.15 -0.04 1.46 1.10 2zquA1 LYS 13 HG3 -0.63 0.01 -0.00 -0.04 1.46 0.79 2zquA1 LYS 13 HD2 -0.10 -0.03 -0.03 -0.04 1.69 1.49 2zquA1 LYS 13 HD3 -0.14 -0.01 -0.03 -0.04 1.68 1.47 2zquA1 LYS 13 HE2 -0.19 0.01 -0.02 -0.04 2.99 2.75 2zquA1 LYS 13 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 2zquA1 ARG 14 H -0.48 0.80 0.50 -0.55 8.46 8.73 2zquA1 ARG 14 HA -0.19 0.14 0.79 -0.75 4.34 4.33 2zquA1 ARG 14 HB2 -1.06 -0.01 -0.03 -0.04 1.90 0.77 2zquA1 ARG 14 HB3 -0.31 -0.08 0.14 -0.04 1.80 1.51 2zquA1 ARG 14 HG2 -0.12 0.17 -0.51 -0.04 1.67 1.17 2zquA1 ARG 14 HG3 -0.15 -0.07 -0.08 -0.04 1.67 1.34 2zquA1 ARG 14 HD2 -0.05 0.07 0.04 -0.04 3.22 3.24 2zquA1 ARG 14 HD3 0.11 -0.01 -0.11 -0.04 3.22 3.16 2zquA1 MET 15 H -0.14 0.28 0.20 -0.55 8.47 8.26 2zquA1 MET 15 HA 0.04 0.34 0.81 -0.75 4.52 4.95 2zquA1 MET 15 HB2 -0.04 0.02 -0.18 -0.04 2.15 1.92 2zquA1 MET 15 HB3 -0.02 -0.07 -0.07 -0.04 2.03 1.83 2zquA1 MET 15 HG2 0.04 0.22 -0.26 -0.04 2.63 2.58 2zquA1 MET 15 HG3 0.03 0.05 -0.40 -0.04 2.56 2.20 2zquA1 MET 15 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 2zquA1 SER 16 H 0.16 0.37 0.05 -0.55 8.46 8.50 2zquA1 SER 16 HA 0.14 0.05 0.54 -0.75 4.49 4.47 2zquA1 SER 16 HB2 0.05 -0.17 -0.03 -0.04 3.95 3.76 2zquA1 SER 16 HB3 0.03 0.07 0.00 -0.04 3.93 3.99 2zquA1 ARG 17 H 0.03 0.10 0.17 -0.55 8.46 8.20 2zquA1 ARG 17 HA 0.01 0.11 0.51 -0.75 4.34 4.22 2zquA1 ARG 17 HB2 0.00 -0.02 0.14 -0.04 1.90 1.99 2zquA1 ARG 17 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 2zquA1 ARG 17 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 2zquA1 ARG 17 HG3 0.01 0.06 0.05 -0.04 1.67 1.74 2zquA1 ARG 17 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2zquA1 ARG 17 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 2zquA1 SER 18 H 0.01 0.15 0.18 -0.55 8.46 8.25 2zquA1 SER 18 HA 0.00 0.01 0.34 -0.75 4.49 4.09 2zquA1 SER 18 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.83 2zquA1 SER 18 HB3 0.00 0.18 -0.15 -0.04 3.93 3.92 2zquA1 SER 19 H 0.01 0.30 -0.80 -0.55 8.46 7.43 2zquA1 SER 19 HA 0.01 0.11 0.63 -0.75 4.49 4.49 2zquA1 SER 19 HB2 0.01 0.10 -0.18 -0.04 3.95 3.84 2zquA1 SER 19 HB3 0.02 -0.01 -0.22 -0.04 3.93 3.68 2zquA1 GLY 20 H 0.02 0.06 0.14 -0.55 8.43 8.11 2zquA1 GLY 20 HA2 0.02 0.29 0.93 -0.51 4.01 4.75 2zquA1 GLY 20 HA3 0.02 0.01 0.29 -0.51 4.01 3.81 2zquA1 ARG 21 H 0.04 -0.02 0.06 -0.55 8.46 8.00 2zquA1 ARG 21 HA 0.06 0.05 0.44 -0.75 4.34 4.13 2zquA1 ARG 21 HB2 0.07 -0.07 0.11 -0.04 1.90 1.96 2zquA1 ARG 21 HB3 0.09 0.10 -0.07 -0.04 1.80 1.88 2zquA1 ARG 21 HG2 0.02 0.04 0.02 -0.04 1.67 1.71 2zquA1 ARG 21 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 2zquA1 ARG 21 HD2 0.03 -0.05 0.05 -0.04 3.22 3.21 2zquA1 ARG 21 HD3 0.03 -0.08 0.12 -0.04 3.22 3.25 2zquA1 VAL 22 H 0.07 0.12 0.27 -0.55 8.24 8.15 2zquA1 VAL 22 HA -0.00 0.27 0.95 -0.75 4.13 4.59 2zquA1 VAL 22 HB 0.02 -0.07 0.25 -0.04 2.12 2.27 2zquA1 VAL 22 HG13 -0.14 0.02 -0.07 -0.04 0.97 0.73 2zquA1 VAL 22 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 2zquA1 TYR 23 H -0.20 0.48 0.20 -0.55 8.29 8.22 2zquA1 TYR 23 HA 0.10 0.22 0.85 -0.75 4.56 4.98 2zquA1 TYR 23 HB2 0.16 0.07 -0.05 -0.04 3.06 3.19 2zquA1 TYR 23 HB3 0.08 -0.05 -0.29 -0.04 2.98 2.67 2zquA1 TYR 23 HD2 0.13 0.09 -0.33 -0.04 7.15 6.99 2zquA1 TYR 23 HE2 0.07 -0.01 -0.34 -0.04 6.85 6.53 2zquA1 TYR 24 H 0.53 0.69 0.27 -0.55 8.29 9.23 2zquA1 TYR 24 HA 0.12 0.16 0.95 -0.75 4.56 5.03 2zquA1 TYR 24 HB2 0.14 0.11 0.05 -0.04 3.06 3.31 2zquA1 TYR 24 HB3 0.31 -0.03 -0.08 -0.04 2.98 3.15 2zquA1 TYR 24 HD2 0.06 0.05 -0.22 -0.04 7.15 6.99 2zquA1 TYR 24 HE2 -0.01 0.05 -0.07 -0.04 6.85 6.79 2zquA1 PHE 25 H 0.29 0.63 0.32 -0.55 8.34 9.02 2zquA1 PHE 25 HA 0.12 0.36 1.08 -0.75 4.62 5.42 2zquA1 PHE 25 HB2 0.14 -0.06 -0.13 -0.04 3.15 3.05 2zquA1 PHE 25 HB3 -0.17 0.03 0.05 -0.04 3.06 2.93 2zquA1 PHE 25 HD2 -0.29 -0.02 -0.25 -0.04 7.28 6.67 2zquA1 PHE 25 HE2 0.05 0.03 -0.15 -0.04 7.38 7.27 2zquA1 PHE 25 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 2zquA1 ASN 26 H -1.26 0.58 0.19 -0.55 8.53 7.49 2zquA1 ASN 26 HA -0.93 0.57 0.92 -0.75 4.76 4.57 2zquA1 ASN 26 HB2 -2.77 0.11 -0.09 -0.04 2.88 0.09 2zquA1 ASN 26 HB3 -1.13 -0.20 0.16 -0.04 2.79 1.58 2zquA1 ASN 26 HD21 -0.44 0.32 0.14 -0.04 7.03 7.01 2zquA1 ASN 26 HD22 -1.79 0.03 -0.23 -0.04 7.74 5.70 2zquA1 HIS 27 H -0.42 0.76 0.31 -0.55 8.41 8.51 2zquA1 HIS 27 HA 0.02 0.08 0.44 -0.75 4.63 4.42 2zquA1 HIS 27 HB2 -0.02 -0.00 0.10 -0.04 3.26 3.30 2zquA1 HIS 27 HB3 0.06 -0.02 0.09 -0.04 3.20 3.28 2zquA1 HIS 27 HD2 0.05 0.04 -0.07 -0.04 6.97 6.95 2zquA1 HIS 27 HE1 0.12 -0.03 -0.06 -0.04 7.75 7.74 2zquA1 ILE 28 H -0.25 0.07 -0.20 -0.55 8.25 7.32 2zquA1 ILE 28 HA -0.03 0.17 0.68 -0.75 4.18 4.25 2zquA1 ILE 28 HB -0.14 0.05 0.00 -0.04 1.89 1.77 2zquA1 ILE 28 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.37 2zquA1 ILE 28 HG13 -0.04 -0.12 -0.02 -0.04 1.21 0.98 2zquA1 ILE 28 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 2zquA1 ILE 28 HD13 -0.01 0.04 -0.14 -0.04 0.88 0.74 2zquA1 THR 29 H -0.37 0.01 -0.10 -0.55 8.28 7.27 2zquA1 THR 29 HA -0.13 0.21 0.81 -0.75 4.39 4.52 2zquA1 THR 29 HB -0.17 -0.03 0.07 -0.04 4.32 4.15 2zquA1 THR 29 HG23 -0.18 0.04 -0.16 -0.04 1.22 0.88 2zquA1 ASN 30 H -0.44 0.37 -0.08 -0.55 8.53 7.83 2zquA1 ASN 30 HA -0.41 0.09 0.30 -0.75 4.76 3.99 2zquA1 ASN 30 HB2 0.01 0.20 -0.24 -0.04 2.88 2.81 2zquA1 ASN 30 HB3 0.15 -0.08 0.17 -0.04 2.79 2.98 2zquA1 ASN 30 HD21 0.22 -0.14 -0.01 -0.04 7.03 7.05 2zquA1 ASN 30 HD22 0.19 0.76 0.12 -0.04 7.74 8.78 2zquA1 ALA 31 H -0.49 -0.07 -0.41 -0.55 8.40 6.88 2zquA1 ALA 31 HA -0.04 0.12 0.52 -0.75 4.34 4.19 2zquA1 ALA 31 HB3 -0.14 0.01 -0.02 -0.04 1.41 1.22 2zquA1 SER 32 H 0.11 0.23 0.22 -0.55 8.46 8.48 2zquA1 SER 32 HA 0.40 0.36 0.98 -0.75 4.49 5.48 2zquA1 SER 32 HB2 0.12 -0.04 0.01 -0.04 3.95 4.00 2zquA1 SER 32 HB3 0.16 -0.04 -0.02 -0.04 3.93 3.99 2zquA1 GLN 33 H 0.46 0.45 0.25 -0.55 8.47 9.08 2zquA1 GLN 33 HA 0.16 0.03 0.47 -0.75 4.36 4.27 2zquA1 GLN 33 HB2 0.11 -0.10 0.17 -0.04 2.15 2.28 2zquA1 GLN 33 HB3 0.23 0.20 -0.16 -0.04 2.02 2.25 2zquA1 GLN 33 HG2 0.32 0.02 -0.10 -0.04 2.40 2.60 2zquA1 GLN 33 HG3 0.03 0.12 -0.21 -0.04 2.39 2.30 2zquA1 GLN 33 HE21 -0.38 -0.05 -0.13 -0.04 6.97 6.37 2zquA1 GLN 33 HE22 -0.50 0.36 -0.21 -0.04 7.69 7.30 2zquA1 ALA 34 H 0.12 0.15 0.18 -0.55 8.40 8.30 2zquA1 ALA 34 HA 0.25 0.13 0.72 -0.75 4.34 4.68 2zquA1 ALA 34 HB3 0.10 0.01 0.12 -0.04 1.41 1.59 2zquA1 GLU 35 H 0.04 -0.00 -0.06 -0.55 8.60 8.04 2zquA1 GLU 35 HA -0.04 0.08 0.57 -0.75 4.29 4.14 2zquA1 GLU 35 HB2 -0.10 -0.00 0.00 -0.04 2.09 1.95 2zquA1 GLU 35 HB3 -0.13 0.10 -0.03 -0.04 1.99 1.90 2zquA1 GLU 35 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 2zquA1 GLU 35 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 2zquA1 ARG 36 H -0.27 0.09 0.16 -0.55 8.46 7.89 2zquA1 ARG 36 HA -1.91 0.09 0.40 -0.75 4.34 2.17 2zquA1 ARG 36 HB2 -0.33 -0.00 0.16 -0.04 1.90 1.68 2zquA1 ARG 36 HB3 -0.31 -0.01 0.15 -0.04 1.80 1.59 2zquA1 ARG 36 HG2 -0.37 -0.01 -0.01 -0.04 1.67 1.24 2zquA1 ARG 36 HG3 -0.57 -0.02 0.05 -0.04 1.67 1.09 2zquA1 ARG 36 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.16 2zquA1 ARG 36 HD3 -0.11 0.08 0.08 -0.04 3.22 3.23 2zquA1 PRO 37 HA -0.61 0.09 0.34 -0.51 4.44 3.74 2zquA1 PRO 37 HB2 -1.43 0.02 0.10 -0.04 2.28 0.93 2zquA1 PRO 37 HB3 -2.32 0.04 0.04 -0.04 2.02 -0.26 2zquA1 PRO 37 HG2 -0.55 0.01 -0.04 -0.04 2.03 1.40 2zquA1 PRO 37 HG3 -0.79 0.00 -0.04 -0.04 2.03 1.17 2zquA1 PRO 37 HD2 -1.01 0.05 0.16 -0.04 3.68 2.84 2zquA1 PRO 37 HD3 -1.03 0.19 0.16 -0.04 3.65 2.93 2zquA1 SER 38 H -0.34 0.27 -0.60 -0.55 8.46 7.24 2zquA1 SER 38 HA -0.17 0.04 0.35 -0.75 4.49 3.96 2zquA1 SER 38 HB2 -0.10 -0.08 0.09 -0.04 3.95 3.81 2zquA1 SER 38 HB3 -0.18 0.29 0.02 -0.04 3.93 4.02 2zquA1 GLY 39 H -0.09 0.12 0.05 -0.55 8.43 7.97 2zquA1 GLY 39 HA2 -0.08 0.25 0.76 -0.51 4.01 4.43 2zquA1 GLY 39 HA3 -0.07 0.05 0.19 -0.51 4.01 3.68 2zquA1 GLY 45 HA2 -0.01 -0.10 0.25 -0.51 4.01 3.65 2zquA1 GLY 45 HA3 -0.01 -0.00 0.12 -0.51 4.01 3.62 2zquA1 LYS 46 H -0.01 0.10 0.09 -0.55 8.42 8.05 2zquA1 LYS 46 HA -0.00 0.16 0.82 -0.75 4.32 4.55 2zquA1 LYS 46 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 2zquA1 LYS 46 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 2zquA1 LYS 46 HG2 0.00 -0.06 -0.11 -0.04 1.46 1.25 2zquA1 LYS 46 HG3 0.00 0.02 0.06 -0.04 1.46 1.51 2zquA1 LYS 46 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2zquA1 LYS 46 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2zquA1 LYS 46 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2zquA1 LYS 46 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 2zquA1 ASN 47 H 0.00 0.27 0.17 -0.55 8.53 8.42 2zquA1 ASN 47 HA 0.01 0.14 0.86 -0.75 4.76 5.01 2zquA1 ASN 47 HB2 0.01 -0.01 -0.05 -0.04 2.88 2.79 2zquA1 ASN 47 HB3 0.01 0.09 -0.09 -0.04 2.79 2.75 2zquA1 ASN 47 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2zquA1 ASN 47 HD22 0.00 -0.02 -0.10 -0.04 7.74 7.59 2zquA1 GLY 48 H 0.01 0.19 0.14 -0.55 8.43 8.22 2zquA1 GLY 48 HA2 0.01 0.01 0.32 -0.51 4.01 3.85 2zquA1 GLY 48 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 2zquA1 GLN 49 H 0.01 -0.01 -0.49 -0.55 8.47 7.44 2zquA1 GLN 49 HA 0.01 0.08 0.31 -0.75 4.36 4.01 2zquA1 GLN 49 HB2 0.01 -0.06 -0.09 -0.04 2.15 1.97 2zquA1 GLN 49 HB3 0.02 0.01 -0.01 -0.04 2.02 2.00 2zquA1 GLN 49 HG2 0.02 0.10 -0.30 -0.04 2.40 2.18 2zquA1 GLN 49 HG3 0.01 -0.04 -0.04 -0.04 2.39 2.28 2zquA1 GLN 49 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2zquA1 GLN 49 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 2zquA1 GLY 50 H 0.02 -0.06 -0.16 -0.55 8.43 7.69 2zquA1 GLY 50 HA2 0.02 -0.04 0.23 -0.51 4.01 3.72 2zquA1 GLY 50 HA3 0.02 0.13 0.48 -0.51 4.01 4.13 2zquA1 GLU 51 H 0.03 0.14 0.17 -0.55 8.60 8.40 2zquA1 GLU 51 HA 0.07 0.25 0.88 -0.75 4.29 4.72 2zquA1 GLU 51 HB2 0.18 0.17 0.12 -0.04 2.09 2.52 2zquA1 GLU 51 HB3 0.07 -0.02 -0.05 -0.04 1.99 1.95 2zquA1 GLU 51 HG2 0.02 -0.13 0.01 -0.04 2.34 2.20 2zquA1 GLU 51 HG3 0.04 0.03 -0.19 -0.04 2.34 2.18 2zquA1 PRO 52 HA 0.06 0.01 0.54 -0.51 4.44 4.54 2zquA1 PRO 52 HB2 -0.01 0.09 -0.04 -0.04 2.28 2.28 2zquA1 PRO 52 HB3 -0.01 0.00 0.13 -0.04 2.02 2.11 2zquA1 PRO 52 HG2 0.07 -0.02 0.06 -0.04 2.03 2.10 2zquA1 PRO 52 HG3 -0.07 0.10 0.08 -0.04 2.03 2.10 2zquA1 PRO 52 HD2 0.11 0.26 0.27 -0.04 3.68 4.27 2zquA1 PRO 52 HD3 0.04 0.11 0.12 -0.04 3.65 3.89 2zquA1 ALA 53 H 0.06 0.13 0.23 -0.55 8.40 8.28 2zquA1 ALA 53 HA 0.07 0.10 0.51 -0.75 4.34 4.26 2zquA1 ALA 53 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 2zquA1 ARG 54 H 0.08 0.15 -0.18 -0.55 8.46 7.96 2zquA1 ARG 54 HA 0.13 0.18 0.68 -0.75 4.34 4.57 2zquA1 ARG 54 HB2 0.04 0.06 -0.32 -0.04 1.90 1.64 2zquA1 ARG 54 HB3 -0.00 -0.07 -0.06 -0.04 1.80 1.63 2zquA1 ARG 54 HG2 -0.08 -0.00 -0.18 -0.04 1.67 1.37 2zquA1 ARG 54 HG3 0.00 0.03 -0.15 -0.04 1.67 1.51 2zquA1 ARG 54 HD2 0.01 0.00 -0.11 -0.04 3.22 3.09 2zquA1 ARG 54 HD3 -0.01 -0.03 -0.11 -0.04 3.22 3.03 2zquA1 VAL 55 H -0.42 0.54 0.30 -0.55 8.24 8.10 2zquA1 VAL 55 HA -0.27 0.18 0.84 -0.75 4.13 4.13 2zquA1 VAL 55 HB -0.45 0.07 0.02 -0.04 2.12 1.71 2zquA1 VAL 55 HG13 -0.50 0.01 -0.29 -0.04 0.97 0.15 2zquA1 VAL 55 HG23 -1.22 -0.01 -0.26 -0.04 0.95 -0.57 2zquA1 ARG 56 H -0.22 0.50 0.19 -0.55 8.46 8.38 2zquA1 ARG 56 HA -0.15 0.33 1.03 -0.75 4.34 4.80 2zquA1 ARG 56 HB2 -0.08 -0.01 -0.11 -0.04 1.90 1.66 2zquA1 ARG 56 HB3 -0.07 -0.14 0.09 -0.04 1.80 1.64 2zquA1 ARG 56 HG2 0.01 -0.01 -0.25 -0.04 1.67 1.37 2zquA1 ARG 56 HG3 0.02 0.12 -0.28 -0.04 1.67 1.49 2zquA1 ARG 56 HD2 -0.01 -0.01 -0.13 -0.04 3.22 3.04 2zquA1 ARG 56 HD3 -0.01 -0.00 -0.15 -0.04 3.22 3.02 2zquA1 CYS 57 H 0.19 0.41 0.21 -0.55 8.50 8.76 2zquA1 CYS 57 HA 0.01 0.16 1.22 -0.75 4.58 5.21 2zquA1 CYS 57 HB2 0.45 -0.04 -0.07 -0.04 2.97 3.28 2zquA1 CYS 57 HB3 0.13 0.09 0.01 -0.04 2.97 3.16 2zquA1 SER 58 H 0.04 0.74 0.45 -0.55 8.46 9.14 2zquA1 SER 58 HA 0.26 0.21 0.88 -0.75 4.49 5.09 2zquA1 SER 58 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 2zquA1 SER 58 HB3 0.43 0.08 -0.05 -0.04 3.93 4.35 2zquA1 HIS 59 H 0.46 0.58 0.32 -0.55 8.41 9.22 2zquA1 HIS 59 HA 0.62 0.24 0.70 -0.75 4.63 5.44 2zquA1 HIS 59 HB2 0.42 0.01 0.05 -0.04 3.26 3.70 2zquA1 HIS 59 HB3 0.44 0.02 -0.42 -0.04 3.20 3.19 2zquA1 HIS 59 HD2 0.18 0.20 -0.05 -0.04 6.97 7.26 2zquA1 HIS 59 HE1 0.16 -0.06 -0.16 -0.04 7.75 7.65 2zquA1 LEU 60 H 0.24 0.44 0.27 -0.55 8.37 8.77 2zquA1 LEU 60 HA -0.27 0.11 0.85 -0.75 4.35 4.29 2zquA1 LEU 60 HB2 -0.52 0.03 -0.11 -0.04 1.64 0.99 2zquA1 LEU 60 HB3 -0.11 -0.03 0.11 -0.04 1.64 1.57 2zquA1 LEU 60 HG -0.28 0.03 -0.16 -0.04 1.64 1.18 2zquA1 LEU 60 HD13 -0.55 0.00 -0.25 -0.04 0.93 0.09 2zquA1 LEU 60 HD23 -0.15 0.01 -0.44 -0.04 0.89 0.27 2zquA1 LEU 61 H -0.23 0.08 0.14 -0.55 8.37 7.82 2zquA1 LEU 61 HA -0.12 0.36 1.00 -0.75 4.35 4.83 2zquA1 LEU 61 HB2 0.17 0.01 -0.13 -0.04 1.64 1.65 2zquA1 LEU 61 HB3 -0.04 -0.16 0.04 -0.04 1.64 1.43 2zquA1 LEU 61 HG -0.13 -0.03 -0.50 -0.04 1.64 0.93 2zquA1 LEU 61 HD13 -0.59 0.06 -0.44 -0.04 0.93 -0.08 2zquA1 LEU 61 HD23 0.04 0.01 -0.23 -0.04 0.89 0.67 2zquA1 VAL 62 H -0.16 0.73 0.25 -0.55 8.24 8.51 2zquA1 VAL 62 HA -0.06 0.18 1.03 -0.75 4.13 4.53 2zquA1 VAL 62 HB -0.01 -0.01 0.16 -0.04 2.12 2.21 2zquA1 VAL 62 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 2zquA1 VAL 62 HG23 0.11 0.02 -0.18 -0.04 0.95 0.86 2zquA1 LYS 63 H -0.11 0.14 0.06 -0.55 8.42 7.96 2zquA1 LYS 63 HA -0.26 0.10 0.75 -0.75 4.32 4.16 2zquA1 LYS 63 HB2 -0.12 -0.05 0.06 -0.04 1.87 1.72 2zquA1 LYS 63 HB3 -0.14 0.08 0.03 -0.04 1.79 1.72 2zquA1 LYS 63 HG2 -0.16 0.44 0.16 -0.04 1.46 1.87 2zquA1 LYS 63 HG3 -0.12 -0.19 -0.11 -0.04 1.46 0.99 2zquA1 LYS 63 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.50 2zquA1 LYS 63 HD3 -0.08 0.12 0.12 -0.04 1.68 1.80 2zquA1 LYS 63 HE2 -0.04 -0.08 0.10 -0.04 2.99 2.92 2zquA1 LYS 63 HE3 -0.03 -0.17 -0.04 -0.04 2.99 2.70 2zquA1 HIS 64 H -0.61 0.17 0.21 -0.55 8.41 7.63 2zquA1 HIS 64 HA -0.01 0.23 0.60 -0.75 4.63 4.69 2zquA1 HIS 64 HB2 0.01 -0.13 -0.26 -0.04 3.26 2.85 2zquA1 HIS 64 HB3 0.01 0.14 -0.36 -0.04 3.20 2.94 2zquA1 HIS 64 HD2 0.04 0.08 -0.05 -0.04 6.97 7.00 2zquA1 HIS 64 HE1 0.06 0.19 -0.25 -0.04 7.75 7.71 2zquA1 SER 65 H 0.13 0.66 0.12 -0.55 8.46 8.83 2zquA1 SER 65 HA 0.04 0.19 0.31 -0.75 4.49 4.28 2zquA1 SER 65 HB2 0.04 0.01 0.17 -0.04 3.95 4.13 2zquA1 SER 65 HB3 0.04 0.12 -0.00 -0.04 3.93 4.04 2zquA1 GLN 66 H 0.50 -0.10 -0.86 -0.55 8.47 7.47 2zquA1 GLN 66 HA 0.10 0.31 0.95 -0.75 4.36 4.97 2zquA1 GLN 66 HB2 0.29 -0.11 -0.04 -0.04 2.15 2.25 2zquA1 GLN 66 HB3 0.15 0.03 0.12 -0.04 2.02 2.28 2zquA1 GLN 66 HG2 0.08 -0.10 -0.32 -0.04 2.40 2.02 2zquA1 GLN 66 HG3 0.02 -0.07 -0.04 -0.04 2.39 2.25 2zquA1 GLN 66 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 2zquA1 GLN 66 HE22 0.04 0.02 -0.16 -0.04 7.69 7.56 2zquA1 SER 67 H -0.04 0.35 -0.03 -0.55 8.46 8.19 2zquA1 SER 67 HA -0.06 0.29 0.49 -0.75 4.49 4.45 2zquA1 SER 67 HB2 -0.10 -0.04 -0.19 -0.04 3.95 3.59 2zquA1 SER 67 HB3 -0.10 -0.01 0.17 -0.04 3.93 3.95 2zquA1 ARG 68 H 0.00 0.32 0.14 -0.55 8.46 8.36 2zquA1 ARG 68 HA 0.02 0.10 0.37 -0.75 4.34 4.07 2zquA1 ARG 68 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 2zquA1 ARG 68 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 2zquA1 ARG 68 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.48 2zquA1 ARG 68 HG3 0.00 0.06 -0.14 -0.04 1.67 1.55 2zquA1 ARG 68 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 2zquA1 ARG 68 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.13 2zquA1 ARG 69 H -0.02 -0.00 -0.61 -0.55 8.46 7.28 2zquA1 ARG 69 HA -0.01 0.22 0.69 -0.75 4.34 4.49 2zquA1 ARG 69 HB2 -0.00 0.03 -0.13 -0.04 1.90 1.76 2zquA1 ARG 69 HB3 -0.01 -0.07 0.13 -0.04 1.80 1.81 2zquA1 ARG 69 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2zquA1 ARG 69 HG3 -0.00 0.04 0.01 -0.04 1.67 1.68 2zquA1 ARG 69 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2zquA1 ARG 69 HD3 0.01 -0.05 0.07 -0.04 3.22 3.20 2zquA1 PRO 70 HA -0.05 0.03 0.43 -0.51 4.44 4.34 2zquA1 PRO 70 HB2 -0.01 0.04 0.25 -0.04 2.28 2.52 2zquA1 PRO 70 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 2zquA1 PRO 70 HG2 -0.01 0.00 0.03 -0.04 2.03 2.02 2zquA1 PRO 70 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2zquA1 PRO 70 HD2 -0.00 0.09 0.05 -0.04 3.68 3.77 2zquA1 PRO 70 HD3 -0.00 0.38 -0.12 -0.04 3.65 3.87 2zquA1 SER 71 H -0.03 0.84 -0.05 -0.55 8.46 8.67 2zquA1 SER 71 HA -0.04 0.13 0.62 -0.75 4.49 4.44 2zquA1 SER 71 HB2 -0.01 0.10 -0.16 -0.04 3.95 3.84 2zquA1 SER 71 HB3 -0.01 -0.11 -0.08 -0.04 3.93 3.70 2zquA1 SER 72 H -0.07 0.64 0.22 -0.55 8.46 8.70 2zquA1 SER 72 HA -0.01 0.16 0.64 -0.75 4.49 4.52 2zquA1 SER 72 HB2 -0.27 0.20 0.28 -0.04 3.95 4.11 2zquA1 SER 72 HB3 -0.16 0.07 -0.13 -0.04 3.93 3.68 2zquA1 TRP 73 H 0.08 0.21 0.09 -0.55 7.97 7.80 2zquA1 TRP 73 HA -0.01 0.09 0.32 -0.75 4.62 4.27 2zquA1 TRP 73 HB2 -0.02 0.05 0.08 -0.04 3.23 3.29 2zquA1 TRP 73 HB3 -0.02 -0.03 0.09 -0.04 3.23 3.23 2zquA1 TRP 73 HD1 -0.02 -0.10 -0.19 -0.04 7.22 6.87 2zquA1 TRP 73 HE1 -0.05 0.18 -0.28 -0.04 10.20 10.01 2zquA1 TRP 73 HE3 -0.04 -0.03 -0.28 -0.04 7.59 7.20 2zquA1 TRP 73 HZ2 -0.10 0.03 -0.07 -0.04 7.44 7.26 2zquA1 TRP 73 HZ3 -0.07 -0.01 -0.04 -0.04 7.13 6.96 2zquA1 TRP 73 HH2 -0.14 0.19 -0.07 -0.04 7.19 7.13 2zquA1 ARG 74 H -0.72 -0.06 -0.55 -0.55 8.46 6.57 2zquA1 ARG 74 HA -0.32 0.17 0.57 -0.75 4.34 4.00 2zquA1 ARG 74 HB2 -0.54 -0.08 -0.05 -0.04 1.90 1.18 2zquA1 ARG 74 HB3 -0.41 0.02 -0.04 -0.04 1.80 1.34 2zquA1 ARG 74 HG2 -2.19 0.07 -0.12 -0.04 1.67 -0.61 2zquA1 ARG 74 HG3 -2.25 -0.06 -0.14 -0.04 1.67 -0.82 2zquA1 ARG 74 HD2 -0.67 0.05 -0.34 -0.04 3.22 2.22 2zquA1 ARG 74 HD3 -0.47 -0.07 -0.24 -0.04 3.22 2.39 2zquA1 GLN 75 H -0.19 0.15 -0.16 -0.55 8.47 7.73 2zquA1 GLN 75 HA -0.05 0.10 0.50 -0.75 4.36 4.16 2zquA1 GLN 75 HB2 -0.05 -0.03 -0.03 -0.04 2.15 2.00 2zquA1 GLN 75 HB3 -0.07 0.17 -0.12 -0.04 2.02 1.96 2zquA1 GLN 75 HG2 -0.14 -0.08 -0.20 -0.04 2.40 1.95 2zquA1 GLN 75 HG3 -0.08 -0.04 -0.36 -0.04 2.39 1.87 2zquA1 GLN 75 HE21 -0.03 -0.05 -0.00 -0.04 6.97 6.84 2zquA1 GLN 75 HE22 -0.04 0.05 -0.04 -0.04 7.69 7.62 2zquA1 GLU 76 H -0.02 0.17 0.09 -0.55 8.60 8.30 2zquA1 GLU 76 HA -0.01 0.06 0.42 -0.75 4.29 4.02 2zquA1 GLU 76 HB2 0.00 0.02 0.12 -0.04 2.09 2.18 2zquA1 GLU 76 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.03 2zquA1 GLU 76 HG2 -0.00 0.04 -0.21 -0.04 2.34 2.12 2zquA1 GLU 76 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 2zquA1 LYS 77 H -0.02 0.03 -0.32 -0.55 8.42 7.56 2zquA1 LYS 77 HA -0.02 0.41 1.03 -0.75 4.32 4.98 2zquA1 LYS 77 HB2 -0.01 -0.10 -0.14 -0.04 1.87 1.58 2zquA1 LYS 77 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.70 2zquA1 LYS 77 HG2 -0.00 -0.08 -0.03 -0.04 1.46 1.31 2zquA1 LYS 77 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.47 2zquA1 LYS 77 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.61 2zquA1 LYS 77 HD3 -0.01 0.26 0.22 -0.04 1.68 2.11 2zquA1 LYS 77 HE2 -0.01 -0.19 -0.48 -0.04 2.99 2.27 2zquA1 LYS 77 HE3 -0.00 -0.09 -0.07 -0.04 2.99 2.79 2zquA1 ILE 78 H -0.03 0.69 0.09 -0.55 8.25 8.45 2zquA1 ILE 78 HA -0.04 -0.02 0.44 -0.75 4.18 3.80 2zquA1 ILE 78 HB -0.03 0.04 -0.20 -0.04 1.89 1.66 2zquA1 ILE 78 HG12 -0.05 0.28 -0.64 -0.04 1.49 1.04 2zquA1 ILE 78 HG13 -0.08 -0.03 -0.28 -0.04 1.21 0.78 2zquA1 ILE 78 HG23 -0.04 -0.04 -0.26 -0.04 0.93 0.54 2zquA1 ILE 78 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.53 2zquA1 THR 79 H -0.01 0.01 0.20 -0.55 8.28 7.93 2zquA1 THR 79 HA 0.01 0.28 1.00 -0.75 4.39 4.92 2zquA1 THR 79 HB -0.00 -0.03 0.06 -0.04 4.32 4.30 2zquA1 THR 79 HG23 -0.00 0.06 -0.17 -0.04 1.22 1.06 2zquA1 ARG 80 H 0.00 -0.02 0.12 -0.55 8.46 8.01 2zquA1 ARG 80 HA 0.01 0.05 0.42 -0.75 4.34 4.06 2zquA1 ARG 80 HB2 0.01 -0.05 0.09 -0.04 1.90 1.90 2zquA1 ARG 80 HB3 -0.00 0.03 0.13 -0.04 1.80 1.92 2zquA1 ARG 80 HG2 0.02 -0.01 0.07 -0.04 1.67 1.70 2zquA1 ARG 80 HG3 0.07 -0.05 -0.25 -0.04 1.67 1.40 2zquA1 ARG 80 HD2 0.02 0.16 -0.08 -0.04 3.22 3.28 2zquA1 ARG 80 HD3 0.01 -0.08 -0.21 -0.04 3.22 2.90 2zquA1 THR 81 H 0.01 0.06 0.20 -0.55 8.28 8.00 2zquA1 THR 81 HA 0.02 0.20 0.69 -0.75 4.39 4.55 2zquA1 THR 81 HB -0.02 -0.02 0.20 -0.04 4.32 4.44 2zquA1 THR 81 HG23 -0.00 0.06 0.07 -0.04 1.22 1.31 2zquA1 LYS 82 H -0.12 0.24 0.16 -0.55 8.42 8.14 2zquA1 LYS 82 HA -0.25 0.13 0.42 -0.75 4.32 3.87 2zquA1 LYS 82 HB2 -0.18 -0.02 0.17 -0.04 1.87 1.80 2zquA1 LYS 82 HB3 -0.10 0.08 -0.06 -0.04 1.79 1.68 2zquA1 LYS 82 HG2 -1.28 0.02 -0.01 -0.04 1.46 0.15 2zquA1 LYS 82 HG3 -0.90 -0.03 0.02 -0.04 1.46 0.50 2zquA1 LYS 82 HD2 -0.16 0.07 -0.03 -0.04 1.69 1.53 2zquA1 LYS 82 HD3 -0.15 0.00 -0.01 -0.04 1.68 1.48 2zquA1 LYS 82 HE2 0.20 0.02 -0.07 -0.04 2.99 3.11 2zquA1 LYS 82 HE3 -0.09 0.05 -0.05 -0.04 2.99 2.86 2zquA1 GLU 83 H -0.04 0.12 -0.03 -0.55 8.60 8.11 2zquA1 GLU 83 HA 0.02 0.12 0.32 -0.75 4.29 4.00 2zquA1 GLU 83 HB2 -0.01 -0.08 0.06 -0.04 2.09 2.02 2zquA1 GLU 83 HB3 -0.01 0.10 -0.01 -0.04 1.99 2.03 2zquA1 GLU 83 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 2zquA1 GLU 83 HG3 -0.01 0.07 0.05 -0.04 2.34 2.40 2zquA1 GLU 84 H -0.00 -0.00 -0.33 -0.55 8.60 7.71 2zquA1 GLU 84 HA -0.02 0.09 0.42 -0.75 4.29 4.03 2zquA1 GLU 84 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 2zquA1 GLU 84 HB3 -0.02 0.08 0.06 -0.04 1.99 2.07 2zquA1 GLU 84 HG2 -0.02 0.10 0.04 -0.04 2.34 2.42 2zquA1 GLU 84 HG3 -0.01 -0.11 0.07 -0.04 2.34 2.26 2zquA1 ALA 85 H 0.03 0.44 -0.29 -0.55 8.40 8.04 2zquA1 ALA 85 HA 0.02 0.04 0.40 -0.75 4.34 4.04 2zquA1 ALA 85 HB3 0.13 0.04 -0.01 -0.04 1.41 1.53 2zquA1 LEU 86 H 0.05 0.65 -0.07 -0.55 8.37 8.45 2zquA1 LEU 86 HA 0.00 0.02 0.42 -0.75 4.35 4.04 2zquA1 LEU 86 HB2 0.17 -0.03 0.03 -0.04 1.64 1.77 2zquA1 LEU 86 HB3 0.06 0.13 0.11 -0.04 1.64 1.91 2zquA1 LEU 86 HG 0.06 -0.01 -0.13 -0.04 1.64 1.52 2zquA1 LEU 86 HD13 0.16 -0.00 0.03 -0.04 0.93 1.07 2zquA1 LEU 86 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.96 2zquA1 GLU 87 H -0.01 0.42 -0.27 -0.55 8.60 8.19 2zquA1 GLU 87 HA -0.04 0.01 0.40 -0.75 4.29 3.91 2zquA1 GLU 87 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.04 2zquA1 GLU 87 HB3 -0.03 0.09 0.18 -0.04 1.99 2.19 2zquA1 GLU 87 HG2 -0.08 0.15 0.06 -0.04 2.34 2.43 2zquA1 GLU 87 HG3 -0.09 -0.06 -0.18 -0.04 2.34 1.97 2zquA1 LEU 88 H -0.08 0.49 -0.16 -0.55 8.37 8.08 2zquA1 LEU 88 HA -0.35 0.01 0.38 -0.75 4.35 3.63 2zquA1 LEU 88 HB2 -0.06 0.13 0.17 -0.04 1.64 1.84 2zquA1 LEU 88 HB3 -0.18 -0.02 -0.01 -0.04 1.64 1.40 2zquA1 LEU 88 HG -0.09 0.11 0.06 -0.04 1.64 1.68 2zquA1 LEU 88 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2zquA1 LEU 88 HD23 -0.22 -0.01 -0.00 -0.04 0.89 0.62 2zquA1 ILE 89 H -0.05 0.43 -0.30 -0.55 8.25 7.78 2zquA1 ILE 89 HA 0.16 0.02 0.34 -0.75 4.18 3.95 2zquA1 ILE 89 HB -0.02 0.09 0.19 -0.04 1.89 2.11 2zquA1 ILE 89 HG12 0.01 0.25 0.03 -0.04 1.49 1.74 2zquA1 ILE 89 HG13 -0.07 -0.10 -0.12 -0.04 1.21 0.88 2zquA1 ILE 89 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.65 2zquA1 ILE 89 HD13 0.08 -0.00 -0.19 -0.04 0.88 0.73 2zquA1 ASN 90 H -0.03 0.69 0.03 -0.55 8.53 8.67 2zquA1 ASN 90 HA 0.01 0.00 0.38 -0.75 4.76 4.40 2zquA1 ASN 90 HB2 -0.03 0.09 0.14 -0.04 2.88 3.03 2zquA1 ASN 90 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.72 2zquA1 ASN 90 HD21 0.04 -0.05 -0.02 -0.04 7.03 6.96 2zquA1 ASN 90 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 2zquA1 GLY 91 H -0.16 0.49 -0.39 -0.55 8.43 7.82 2zquA1 GLY 91 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.75 2zquA1 GLY 91 HA3 -0.25 0.08 0.27 -0.51 4.01 3.61 2zquA1 TYR 92 H -0.30 0.55 -0.10 -0.55 8.29 7.90 2zquA1 TYR 92 HA -0.03 -0.02 0.36 -0.75 4.56 4.12 2zquA1 TYR 92 HB2 -0.02 0.12 0.09 -0.04 3.06 3.21 2zquA1 TYR 92 HB3 -0.02 -0.09 -0.06 -0.04 2.98 2.77 2zquA1 TYR 92 HD2 -0.08 -0.06 -0.09 -0.04 7.15 6.88 2zquA1 TYR 92 HE2 -0.38 -0.04 -0.10 -0.04 6.85 6.29 2zquA1 ILE 93 H 0.10 0.58 -0.15 -0.55 8.25 8.22 2zquA1 ILE 93 HA 0.12 0.01 0.41 -0.75 4.18 3.97 2zquA1 ILE 93 HB 0.06 0.07 0.16 -0.04 1.89 2.14 2zquA1 ILE 93 HG12 0.12 -0.02 -0.02 -0.04 1.49 1.52 2zquA1 ILE 93 HG13 0.11 0.11 -0.05 -0.04 1.21 1.33 2zquA1 ILE 93 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.87 2zquA1 ILE 93 HD13 0.07 0.00 -0.07 -0.04 0.88 0.84 2zquA1 GLN 94 H 0.03 0.74 -0.00 -0.55 8.47 8.69 2zquA1 GLN 94 HA 0.03 -0.01 0.39 -0.75 4.36 4.02 2zquA1 GLN 94 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 2zquA1 GLN 94 HB3 -0.01 0.15 0.20 -0.04 2.02 2.32 2zquA1 GLN 94 HG2 0.01 -0.05 -0.02 -0.04 2.40 2.30 2zquA1 GLN 94 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.28 2zquA1 GLN 94 HE21 0.01 -0.02 -0.14 -0.04 6.97 6.78 2zquA1 GLN 94 HE22 0.01 -0.03 -0.15 -0.04 7.69 7.48 2zquA1 LYS 95 H 0.03 0.66 -0.19 -0.55 8.42 8.37 2zquA1 LYS 95 HA 0.03 -0.03 0.38 -0.75 4.32 3.95 2zquA1 LYS 95 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 2zquA1 LYS 95 HB3 0.09 0.10 0.09 -0.04 1.79 2.03 2zquA1 LYS 95 HG2 0.08 -0.03 -0.25 -0.04 1.46 1.21 2zquA1 LYS 95 HG3 0.05 -0.10 -0.03 -0.04 1.46 1.33 2zquA1 LYS 95 HD2 0.07 0.01 -0.09 -0.04 1.69 1.64 2zquA1 LYS 95 HD3 0.07 -0.00 -0.13 -0.04 1.68 1.58 2zquA1 LYS 95 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 2zquA1 LYS 95 HE3 0.00 0.02 -0.05 -0.04 2.99 2.93 2zquA1 ILE 96 H 0.09 0.57 -0.23 -0.55 8.25 8.13 2zquA1 ILE 96 HA 0.08 0.21 0.55 -0.75 4.18 4.27 2zquA1 ILE 96 HB 0.12 0.12 0.23 -0.04 1.89 2.33 2zquA1 ILE 96 HG12 0.12 -0.16 -0.26 -0.04 1.49 1.16 2zquA1 ILE 96 HG13 0.12 0.23 -0.02 -0.04 1.21 1.50 2zquA1 ILE 96 HG23 0.13 -0.04 -0.07 -0.04 0.93 0.92 2zquA1 ILE 96 HD13 0.20 -0.04 -0.15 -0.04 0.88 0.85 2zquA1 LYS 97 H 0.07 0.80 0.09 -0.55 8.42 8.82 2zquA1 LYS 97 HA 0.05 0.01 0.41 -0.75 4.32 4.04 2zquA1 LYS 97 HB2 0.05 0.07 0.14 -0.04 1.87 2.09 2zquA1 LYS 97 HB3 0.04 -0.07 0.05 -0.04 1.79 1.78 2zquA1 LYS 97 HG2 0.06 -0.03 0.08 -0.04 1.46 1.53 2zquA1 LYS 97 HG3 0.07 0.10 0.08 -0.04 1.46 1.67 2zquA1 LYS 97 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 2zquA1 LYS 97 HD3 0.06 -0.06 0.03 -0.04 1.68 1.66 2zquA1 LYS 97 HE2 0.08 0.01 0.09 -0.04 2.99 3.13 2zquA1 LYS 97 HE3 0.07 -0.02 0.03 -0.04 2.99 3.04 2zquA1 SER 98 H 0.04 0.43 -0.29 -0.55 8.46 8.10 2zquA1 SER 98 HA 0.03 0.05 0.52 -0.75 4.49 4.33 2zquA1 SER 98 HB2 0.02 -0.06 0.09 -0.04 3.95 3.96 2zquA1 SER 98 HB3 0.02 0.04 0.09 -0.04 3.93 4.05 2zquA1 GLY 99 H 0.04 0.41 -0.30 -0.55 8.43 8.03 2zquA1 GLY 99 HA2 0.04 0.07 0.31 -0.51 4.01 3.92 2zquA1 GLY 99 HA3 0.03 0.09 0.65 -0.51 4.01 4.28 2zquA1 GLU 100 H 0.04 0.24 0.02 -0.55 8.60 8.35 2zquA1 GLU 100 HA 0.03 0.10 0.57 -0.75 4.29 4.24 2zquA1 GLU 100 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 2zquA1 GLU 100 HB3 0.04 0.05 0.08 -0.04 1.99 2.11 2zquA1 GLU 100 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 2zquA1 GLU 100 HG3 0.03 0.00 0.10 -0.04 2.34 2.43 2zquA1 GLU 101 H 0.05 0.39 0.02 -0.55 8.60 8.51 2zquA1 GLU 101 HA 0.05 0.10 0.60 -0.75 4.29 4.29 2zquA1 GLU 101 HB2 0.08 -0.02 -0.24 -0.04 2.09 1.86 2zquA1 GLU 101 HB3 0.08 -0.02 -0.13 -0.04 1.99 1.87 2zquA1 GLU 101 HG2 0.06 0.29 -0.17 -0.04 2.34 2.48 2zquA1 GLU 101 HG3 0.09 -0.04 -0.13 -0.04 2.34 2.22 2zquA1 ASP 102 H 0.05 0.12 0.11 -0.55 8.40 8.13 2zquA1 ASP 102 HA 0.09 0.30 0.95 -0.75 4.63 5.22 2zquA1 ASP 102 HB2 0.08 -0.00 0.09 -0.04 2.71 2.84 2zquA1 ASP 102 HB3 0.06 0.13 0.00 -0.04 2.70 2.85 2zquA1 PHE 103 H 0.23 0.25 0.12 -0.55 8.34 8.39 2zquA1 PHE 103 HA 0.02 0.09 0.30 -0.75 4.62 4.27 2zquA1 PHE 103 HB2 0.03 0.09 0.09 -0.04 3.15 3.31 2zquA1 PHE 103 HB3 0.02 -0.04 0.10 -0.04 3.06 3.10 2zquA1 PHE 103 HD2 0.03 0.03 -0.19 -0.04 7.28 7.11 2zquA1 PHE 103 HE2 0.06 0.01 -0.26 -0.04 7.38 7.15 2zquA1 PHE 103 HZ 0.10 -0.05 -0.29 -0.04 7.32 7.03 2zquA1 GLU 104 H 0.22 0.11 -0.12 -0.55 8.60 8.27 2zquA1 GLU 104 HA 0.09 0.22 0.37 -0.75 4.29 4.21 2zquA1 GLU 104 HB2 0.07 -0.07 0.07 -0.04 2.09 2.12 2zquA1 GLU 104 HB3 0.05 0.05 -0.01 -0.04 1.99 2.03 2zquA1 GLU 104 HG2 0.08 0.03 0.02 -0.04 2.34 2.43 2zquA1 GLU 104 HG3 0.13 0.13 0.07 -0.04 2.34 2.63 2zquA1 SER 105 H 0.02 0.11 -0.23 -0.55 8.46 7.82 2zquA1 SER 105 HA -0.03 0.09 0.44 -0.75 4.49 4.24 2zquA1 SER 105 HB2 0.00 0.04 0.08 -0.04 3.95 4.02 2zquA1 SER 105 HB3 0.01 -0.02 0.10 -0.04 3.93 3.97 2zquA1 LEU 106 H -0.07 0.47 -0.16 -0.55 8.37 8.07 2zquA1 LEU 106 HA 0.07 0.07 0.54 -0.75 4.35 4.28 2zquA1 LEU 106 HB2 -0.20 0.11 0.02 -0.04 1.64 1.53 2zquA1 LEU 106 HB3 -0.26 -0.04 -0.04 -0.04 1.64 1.26 2zquA1 LEU 106 HG 0.04 0.04 -0.13 -0.04 1.64 1.56 2zquA1 LEU 106 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.86 2zquA1 LEU 106 HD23 0.20 -0.00 -0.08 -0.04 0.89 0.96 2zquA1 ALA 107 H -0.27 0.57 -0.13 -0.55 8.40 8.03 2zquA1 ALA 107 HA -0.27 -0.04 0.41 -0.75 4.34 3.68 2zquA1 ALA 107 HB3 -0.35 0.04 -0.09 -0.04 1.41 0.98 2zquA1 SER 108 H -0.10 0.41 -0.18 -0.55 8.46 8.04 2zquA1 SER 108 HA -0.05 0.12 0.51 -0.75 4.49 4.31 2zquA1 SER 108 HB2 -0.08 0.05 0.10 -0.04 3.95 3.98 2zquA1 SER 108 HB3 -0.09 -0.03 0.07 -0.04 3.93 3.85 2zquA1 GLN 109 H -0.17 0.17 -0.41 -0.55 8.47 7.50 2zquA1 GLN 109 HA -0.19 0.15 0.76 -0.75 4.36 4.33 2zquA1 GLN 109 HB2 -0.71 0.02 0.17 -0.04 2.15 1.58 2zquA1 GLN 109 HB3 -1.49 -0.05 -0.01 -0.04 2.02 0.43 2zquA1 GLN 109 HG2 -0.24 -0.03 -0.00 -0.04 2.40 2.08 2zquA1 GLN 109 HG3 -0.18 0.13 0.06 -0.04 2.39 2.36 2zquA1 GLN 109 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2zquA1 GLN 109 HE22 -0.11 -0.01 -0.00 -0.04 7.69 7.53 2zquA1 PHE 110 H -0.15 0.61 0.03 -0.55 8.34 8.28 2zquA1 PHE 110 HA -0.11 0.24 0.99 -0.75 4.62 4.99 2zquA1 PHE 110 HB2 -0.43 0.04 0.04 -0.04 3.15 2.75 2zquA1 PHE 110 HB3 -0.06 -0.07 0.13 -0.04 3.06 3.03 2zquA1 PHE 110 HD2 -0.11 0.04 -0.00 -0.04 7.28 7.16 2zquA1 PHE 110 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.31 2zquA1 PHE 110 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.27 2zquA1 SER 111 H 0.08 0.34 -0.07 -0.55 8.46 8.26 2zquA1 SER 111 HA -0.09 0.23 0.88 -0.75 4.49 4.76 2zquA1 SER 111 HB2 -0.12 0.01 0.27 -0.04 3.95 4.07 2zquA1 SER 111 HB3 0.08 0.20 0.26 -0.04 3.93 4.43 2zquA1 ASP 112 H -0.10 0.72 0.34 -0.55 8.40 8.81 2zquA1 ASP 112 HA -0.46 0.08 0.51 -0.75 4.63 4.00 2zquA1 ASP 112 HB2 -0.12 -0.03 -0.01 -0.04 2.71 2.50 2zquA1 ASP 112 HB3 -0.15 0.02 0.11 -0.04 2.70 2.64 2zquA1 CYS 113 H 0.07 0.05 -0.39 -0.55 8.50 7.68 2zquA1 CYS 113 HA 0.14 0.18 0.76 -0.75 4.58 4.91 2zquA1 CYS 113 HB2 0.19 0.02 -0.02 -0.04 2.97 3.11 2zquA1 CYS 113 HB3 0.05 0.03 0.03 -0.04 2.97 3.05 2zquA1 SER 114 H 0.18 0.23 0.16 -0.55 8.46 8.48 2zquA1 SER 114 HA 0.09 0.11 0.35 -0.75 4.49 4.28 2zquA1 SER 114 HB2 -0.01 0.05 0.14 -0.04 3.95 4.08 2zquA1 SER 114 HB3 0.12 0.04 0.15 -0.04 3.93 4.20 2zquA1 SER 115 H 0.13 -0.00 -0.76 -0.55 8.46 7.28 2zquA1 SER 115 HA 0.02 0.13 0.36 -0.75 4.49 4.24 2zquA1 SER 115 HB2 0.12 0.12 -0.20 -0.04 3.95 3.95 2zquA1 SER 115 HB3 0.12 0.01 -0.07 -0.04 3.93 3.94 2zquA1 ALA 116 H 0.05 0.43 -0.59 -0.55 8.40 7.75 2zquA1 ALA 116 HA 0.00 0.02 0.34 -0.75 4.34 3.95 2zquA1 ALA 116 HB3 0.08 0.05 0.10 -0.04 1.41 1.60 2zquA1 LYS 117 H -0.24 0.35 -0.16 -0.55 8.42 7.82 2zquA1 LYS 117 HA -0.24 0.09 0.39 -0.75 4.32 3.81 2zquA1 LYS 117 HB2 -0.17 -0.01 0.09 -0.04 1.87 1.74 2zquA1 LYS 117 HB3 -0.31 0.01 0.14 -0.04 1.79 1.59 2zquA1 LYS 117 HG2 -0.12 0.12 0.11 -0.04 1.46 1.53 2zquA1 LYS 117 HG3 -0.09 -0.01 -0.18 -0.04 1.46 1.14 2zquA1 LYS 117 HD2 -0.11 -0.03 0.00 -0.04 1.69 1.51 2zquA1 LYS 117 HD3 -0.15 0.01 0.06 -0.04 1.68 1.56 2zquA1 LYS 117 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2zquA1 LYS 117 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 2zquA1 ALA 118 H -0.05 0.25 -0.59 -0.55 8.40 7.46 2zquA1 ALA 118 HA -0.03 0.19 0.79 -0.75 4.34 4.54 2zquA1 ALA 118 HB3 0.00 0.02 0.12 -0.04 1.41 1.52 2zquA1 ARG 119 H -0.04 0.53 -0.37 -0.55 8.46 8.03 2zquA1 ARG 119 HA -0.02 0.10 0.31 -0.75 4.34 3.98 2zquA1 ARG 119 HB2 0.05 0.07 0.14 -0.04 1.90 2.12 2zquA1 ARG 119 HB3 0.03 -0.09 0.17 -0.04 1.80 1.88 2zquA1 ARG 119 HG2 -0.02 0.09 -0.15 -0.04 1.67 1.54 2zquA1 ARG 119 HG3 0.01 0.02 -0.31 -0.04 1.67 1.35 2zquA1 ARG 119 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 2zquA1 ARG 119 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 2zquA1 GLY 120 H 0.02 0.40 -0.22 -0.55 8.43 8.09 2zquA1 GLY 120 HA2 0.08 -0.05 0.09 -0.51 4.01 3.61 2zquA1 GLY 120 HA3 0.12 0.10 0.57 -0.51 4.01 4.28 2zquA1 ASP 121 H 0.09 0.48 -0.33 -0.55 8.40 8.10 2zquA1 ASP 121 HA 0.15 0.04 0.64 -0.75 4.63 4.71 2zquA1 ASP 121 HB2 0.08 0.05 0.08 -0.04 2.71 2.87 2zquA1 ASP 121 HB3 0.06 0.07 0.18 -0.04 2.70 2.97 2zquA1 LEU 122 H 0.16 0.51 0.41 -0.55 8.37 8.91 2zquA1 LEU 122 HA 0.07 0.12 0.79 -0.75 4.35 4.58 2zquA1 LEU 122 HB2 0.18 0.17 0.07 -0.04 1.64 2.01 2zquA1 LEU 122 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 2zquA1 LEU 122 HG 0.22 0.12 -0.11 -0.04 1.64 1.82 2zquA1 LEU 122 HD13 -0.39 -0.03 -0.15 -0.04 0.93 0.32 2zquA1 LEU 122 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.72 2zquA1 GLY 123 H 0.10 0.00 -0.02 -0.55 8.43 7.97 2zquA1 GLY 123 HA2 0.06 -0.02 0.30 -0.51 4.01 3.85 2zquA1 GLY 123 HA3 0.08 0.13 0.55 -0.51 4.01 4.26 2zquA1 ALA 124 H 0.07 0.09 0.19 -0.55 8.40 8.20 2zquA1 ALA 124 HA -0.05 0.27 0.92 -0.75 4.34 4.72 2zquA1 ALA 124 HB3 -0.02 -0.02 -0.00 -0.04 1.41 1.33 2zquA1 PHE 125 H -0.34 0.58 0.37 -0.55 8.34 8.40 2zquA1 PHE 125 HA 0.05 0.07 0.53 -0.75 4.62 4.52 2zquA1 PHE 125 HB2 0.08 -0.05 0.10 -0.04 3.15 3.24 2zquA1 PHE 125 HB3 0.04 0.15 -0.09 -0.04 3.06 3.11 2zquA1 PHE 125 HD2 0.13 0.12 -0.36 -0.04 7.28 7.13 2zquA1 PHE 125 HE2 0.15 -0.04 -0.12 -0.04 7.38 7.32 2zquA1 PHE 125 HZ 0.14 -0.02 -0.17 -0.04 7.32 7.23 2zquA1 SER 126 H 0.28 0.13 0.13 -0.55 8.46 8.45 2zquA1 SER 126 HA 0.38 0.24 0.89 -0.75 4.49 5.24 2zquA1 SER 126 HB2 0.10 0.01 0.01 -0.04 3.95 4.03 2zquA1 SER 126 HB3 0.08 0.05 0.23 -0.04 3.93 4.25 2zquA1 ARG 127 H -0.08 0.25 0.15 -0.55 8.46 8.23 2zquA1 ARG 127 HA 0.04 -0.02 0.57 -0.75 4.34 4.17 2zquA1 ARG 127 HB2 -0.22 0.05 0.15 -0.04 1.90 1.83 2zquA1 ARG 127 HB3 -0.14 0.01 -0.02 -0.04 1.80 1.60 2zquA1 ARG 127 HG2 -0.48 -0.05 -0.05 -0.04 1.67 1.05 2zquA1 ARG 127 HG3 -1.45 0.06 -0.03 -0.04 1.67 0.21 2zquA1 ARG 127 HD2 -0.37 0.04 -0.01 -0.04 3.22 2.83 2zquA1 ARG 127 HD3 -0.23 -0.04 -0.03 -0.04 3.22 2.88 2zquA1 GLY 128 H 0.06 0.08 0.21 -0.55 8.43 8.24 2zquA1 GLY 128 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2zquA1 GLY 128 HA3 0.02 0.21 0.78 -0.51 4.01 4.51 2zquA1 GLN 129 H 0.11 0.05 0.08 -0.55 8.47 8.16 2zquA1 GLN 129 HA 0.02 0.21 0.83 -0.75 4.36 4.66 2zquA1 GLN 129 HB2 0.09 0.01 -0.02 -0.04 2.15 2.19 2zquA1 GLN 129 HB3 0.19 0.22 0.11 -0.04 2.02 2.50 2zquA1 GLN 129 HG2 0.13 0.00 0.00 -0.04 2.40 2.50 2zquA1 GLN 129 HG3 -0.13 -0.03 -0.35 -0.04 2.39 1.84 2zquA1 GLN 129 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.94 2zquA1 GLN 129 HE22 0.04 -0.00 0.03 -0.04 7.69 7.71 2zquA1 MET 130 H 0.04 -0.02 0.12 -0.55 8.47 8.07 2zquA1 MET 130 HA -0.20 0.22 0.82 -0.75 4.52 4.61 2zquA1 MET 130 HB2 0.04 -0.03 -0.05 -0.04 2.15 2.07 2zquA1 MET 130 HB3 -0.31 -0.06 0.02 -0.04 2.03 1.65 2zquA1 MET 130 HG2 -0.54 -0.04 -0.16 -0.04 2.63 1.85 2zquA1 MET 130 HG3 -1.09 0.06 -0.14 -0.04 2.56 1.34 2zquA1 MET 130 HE3 -0.54 0.02 -0.12 -0.04 2.10 1.42 2zquA1 GLN 131 H -0.16 0.12 0.11 -0.55 8.47 8.00 2zquA1 GLN 131 HA 0.00 0.11 0.44 -0.75 4.36 4.15 2zquA1 GLN 131 HB2 -0.00 -0.06 0.14 -0.04 2.15 2.19 2zquA1 GLN 131 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 2zquA1 GLN 131 HG2 -0.02 0.11 0.08 -0.04 2.40 2.52 2zquA1 GLN 131 HG3 -0.10 0.04 0.11 -0.04 2.39 2.41 2zquA1 GLN 131 HE21 0.04 -0.13 0.05 -0.04 6.97 6.89 2zquA1 GLN 131 HE22 -0.08 0.10 0.04 -0.04 7.69 7.71 2zquA1 LYS 132 H 0.04 0.16 0.20 -0.55 8.42 8.26 2zquA1 LYS 132 HA 0.06 0.04 0.36 -0.75 4.32 4.03 2zquA1 LYS 132 HB2 0.03 0.03 0.16 -0.04 1.87 2.06 2zquA1 LYS 132 HB3 0.05 0.01 0.15 -0.04 1.79 1.96 2zquA1 LYS 132 HG2 0.03 0.04 -0.01 -0.04 1.46 1.47 2zquA1 LYS 132 HG3 0.04 0.03 -0.29 -0.04 1.46 1.20 2zquA1 LYS 132 HD2 0.04 -0.10 0.08 -0.04 1.69 1.67 2zquA1 LYS 132 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2zquA1 LYS 132 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2zquA1 LYS 132 HE3 0.02 0.01 -0.05 -0.04 2.99 2.94 2zquA1 PRO 133 HA 0.07 0.12 0.47 -0.51 4.44 4.60 2zquA1 PRO 133 HB2 0.13 0.07 0.01 -0.04 2.28 2.45 2zquA1 PRO 133 HB3 0.11 0.09 0.12 -0.04 2.02 2.30 2zquA1 PRO 133 HG2 0.11 0.06 0.11 -0.04 2.03 2.27 2zquA1 PRO 133 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 2zquA1 PRO 133 HD2 0.09 -0.04 -0.10 -0.04 3.68 3.60 2zquA1 PRO 133 HD3 0.07 0.06 0.11 -0.04 3.65 3.84 2zquA1 PHE 134 H 0.17 0.18 -0.27 -0.55 8.34 7.87 2zquA1 PHE 134 HA -0.07 0.07 0.34 -0.75 4.62 4.21 2zquA1 PHE 134 HB2 -0.23 -0.09 0.00 -0.04 3.15 2.80 2zquA1 PHE 134 HB3 -0.13 0.08 0.04 -0.04 3.06 3.01 2zquA1 PHE 134 HD2 -0.50 -0.00 -0.27 -0.04 7.28 6.46 2zquA1 PHE 134 HE2 -0.24 0.01 -0.18 -0.04 7.38 6.94 2zquA1 PHE 134 HZ -0.19 0.06 -0.21 -0.04 7.32 6.93 2zquA1 GLU 135 H 0.22 0.50 -0.22 -0.55 8.60 8.56 2zquA1 GLU 135 HA 0.46 0.01 0.25 -0.75 4.29 4.25 2zquA1 GLU 135 HB2 0.20 -0.06 -0.10 -0.04 2.09 2.09 2zquA1 GLU 135 HB3 0.14 0.15 0.07 -0.04 1.99 2.31 2zquA1 GLU 135 HG2 0.13 0.09 -0.29 -0.04 2.34 2.23 2zquA1 GLU 135 HG3 0.33 -0.00 -0.06 -0.04 2.34 2.57 2zquA1 ASP 136 H 0.11 0.62 -0.11 -0.55 8.40 8.47 2zquA1 ASP 136 HA 0.10 -0.01 0.27 -0.75 4.63 4.24 2zquA1 ASP 136 HB2 0.05 0.09 0.13 -0.04 2.71 2.94 2zquA1 ASP 136 HB3 0.03 0.03 -0.06 -0.04 2.70 2.66 2zquA1 ALA 137 H -0.01 0.36 -0.35 -0.55 8.40 7.86 2zquA1 ALA 137 HA -0.06 0.05 0.31 -0.75 4.34 3.89 2zquA1 ALA 137 HB3 -0.14 0.02 0.11 -0.04 1.41 1.35 2zquA1 SER 138 H -0.08 0.53 -0.08 -0.55 8.46 8.29 2zquA1 SER 138 HA -0.15 -0.04 0.25 -0.75 4.49 3.81 2zquA1 SER 138 HB2 0.21 0.15 0.08 -0.04 3.95 4.34 2zquA1 SER 138 HB3 -0.12 -0.06 -0.12 -0.04 3.93 3.58 2zquA1 PHE 139 H 0.28 0.44 -0.29 -0.55 8.34 8.22 2zquA1 PHE 139 HA -0.04 0.13 0.61 -0.75 4.62 4.57 2zquA1 PHE 139 HB2 0.00 0.03 -0.04 -0.04 3.15 3.11 2zquA1 PHE 139 HB3 -0.01 -0.02 0.06 -0.04 3.06 3.05 2zquA1 PHE 139 HD2 0.02 0.22 -0.06 -0.04 7.28 7.43 2zquA1 PHE 139 HE2 0.08 -0.02 -0.39 -0.04 7.38 7.01 2zquA1 PHE 139 HZ -0.05 -0.05 -0.12 -0.04 7.32 7.05 2zquA1 ALA 140 H 0.03 0.45 -0.42 -0.55 8.40 7.91 2zquA1 ALA 140 HA 0.05 0.09 0.71 -0.75 4.34 4.44 2zquA1 ALA 140 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.36 2zquA1 LEU 141 H -0.04 0.23 -0.30 -0.55 8.37 7.70 2zquA1 LEU 141 HA 0.02 0.06 0.68 -0.75 4.35 4.35 2zquA1 LEU 141 HB2 -0.09 0.13 0.04 -0.04 1.64 1.67 2zquA1 LEU 141 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.55 2zquA1 LEU 141 HG -0.09 0.13 -0.17 -0.04 1.64 1.46 2zquA1 LEU 141 HD13 -0.11 0.01 -0.16 -0.04 0.93 0.63 2zquA1 LEU 141 HD23 -0.03 -0.03 -0.31 -0.04 0.89 0.48 2zquA1 ARG 142 H 0.04 0.10 0.14 -0.55 8.46 8.19 2zquA1 ARG 142 HA -0.01 0.16 0.73 -0.75 4.34 4.46 2zquA1 ARG 142 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 2zquA1 ARG 142 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.80 2zquA1 ARG 142 HG2 0.03 0.02 -0.05 -0.04 1.67 1.63 2zquA1 ARG 142 HG3 0.07 0.06 -0.21 -0.04 1.67 1.55 2zquA1 ARG 142 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2zquA1 ARG 142 HD3 0.05 0.01 -0.00 -0.04 3.22 3.24 2zquA1 THR 143 H -0.04 0.11 0.10 -0.55 8.28 7.91 2zquA1 THR 143 HA -0.06 0.02 0.25 -0.75 4.39 3.84 2zquA1 THR 143 HB -0.04 -0.00 0.12 -0.04 4.32 4.36 2zquA1 THR 143 HG23 -0.04 -0.01 -0.28 -0.04 1.22 0.85 2zquA1 GLY 144 H -0.06 0.60 0.34 -0.55 8.43 8.76 2zquA1 GLY 144 HA2 -0.05 -0.03 0.39 -0.51 4.01 3.81 2zquA1 GLY 144 HA3 -0.03 0.11 0.80 -0.51 4.01 4.38 2zquA1 GLU 145 H -0.04 0.57 0.10 -0.55 8.60 8.69 2zquA1 GLU 145 HA 0.00 0.11 0.78 -0.75 4.29 4.43 2zquA1 GLU 145 HB2 0.01 -0.04 0.17 -0.04 2.09 2.18 2zquA1 GLU 145 HB3 0.07 0.06 0.02 -0.04 1.99 2.10 2zquA1 GLU 145 HG2 0.04 0.02 -0.07 -0.04 2.34 2.30 2zquA1 GLU 145 HG3 0.02 0.06 -0.13 -0.04 2.34 2.25 2zquA1 MET 146 H 0.01 0.18 0.25 -0.55 8.47 8.36 2zquA1 MET 146 HA -0.09 0.29 1.12 -0.75 4.52 5.09 2zquA1 MET 146 HB2 -0.05 -0.06 0.04 -0.04 2.15 2.04 2zquA1 MET 146 HB3 0.03 0.00 0.14 -0.04 2.03 2.16 2zquA1 MET 146 HG2 0.06 0.25 -0.07 -0.04 2.63 2.83 2zquA1 MET 146 HG3 -0.03 -0.04 -0.13 -0.04 2.56 2.32 2zquA1 MET 146 HE3 0.10 0.03 0.02 -0.04 2.10 2.20 2zquA1 SER 147 H -0.04 0.58 0.37 -0.55 8.46 8.83 2zquA1 SER 147 HA -0.07 0.05 0.47 -0.75 4.49 4.19 2zquA1 SER 147 HB2 -0.07 0.15 0.24 -0.04 3.95 4.23 2zquA1 SER 147 HB3 -0.09 -0.03 0.14 -0.04 3.93 3.91 2zquA1 GLY 148 H -0.05 0.64 0.13 -0.55 8.43 8.60 2zquA1 GLY 148 HA2 0.04 0.09 0.76 -0.51 4.01 4.39 2zquA1 GLY 148 HA3 0.02 0.30 0.05 -0.51 4.01 3.87 2zquA1 PRO 149 HA -0.05 0.15 0.50 -0.51 4.44 4.53 2zquA1 PRO 149 HB2 0.11 -0.01 0.11 -0.04 2.28 2.45 2zquA1 PRO 149 HB3 -0.15 -0.05 0.05 -0.04 2.02 1.83 2zquA1 PRO 149 HG2 0.09 0.01 0.08 -0.04 2.03 2.16 2zquA1 PRO 149 HG3 0.03 -0.00 0.02 -0.04 2.03 2.04 2zquA1 PRO 149 HD2 0.13 0.17 0.22 -0.04 3.68 4.16 2zquA1 PRO 149 HD3 0.07 0.09 0.21 -0.04 3.65 3.98 2zquA1 VAL 150 H -0.04 0.47 0.37 -0.55 8.24 8.49 2zquA1 VAL 150 HA 0.13 0.20 0.89 -0.75 4.13 4.59 2zquA1 VAL 150 HB 0.06 -0.14 0.06 -0.04 2.12 2.06 2zquA1 VAL 150 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.71 2zquA1 VAL 150 HG23 -0.04 0.11 -0.11 -0.04 0.95 0.87 2zquA1 PHE 151 H 0.46 0.22 0.11 -0.55 8.34 8.57 2zquA1 PHE 151 HA 0.21 0.27 1.03 -0.75 4.62 5.38 2zquA1 PHE 151 HB2 0.10 -0.01 0.07 -0.04 3.15 3.28 2zquA1 PHE 151 HB3 0.13 0.05 -0.01 -0.04 3.06 3.18 2zquA1 PHE 151 HD2 0.10 0.02 -0.07 -0.04 7.28 7.29 2zquA1 PHE 151 HE2 0.05 0.03 -0.10 -0.04 7.38 7.32 2zquA1 PHE 151 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.25 2zquA1 THR 152 H 0.31 0.78 0.37 -0.55 8.28 9.19 2zquA1 THR 152 HA 0.19 0.20 0.74 -0.75 4.39 4.77 2zquA1 THR 152 HB 0.14 -0.12 0.21 -0.04 4.32 4.51 2zquA1 THR 152 HG23 0.17 0.04 -0.30 -0.04 1.22 1.09 2zquA1 ASP 153 H 0.11 0.13 0.18 -0.55 8.40 8.27 2zquA1 ASP 153 HA 0.10 0.22 0.54 -0.75 4.63 4.74 2zquA1 ASP 153 HB2 0.05 -0.04 0.14 -0.04 2.71 2.82 2zquA1 ASP 153 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 2zquA1 SER 154 H 0.12 0.00 -0.10 -0.55 8.46 7.93 2zquA1 SER 154 HA -0.01 0.04 0.47 -0.75 4.49 4.24 2zquA1 SER 154 HB2 0.21 -0.01 -0.06 -0.04 3.95 4.04 2zquA1 SER 154 HB3 0.04 0.05 -0.04 -0.04 3.93 3.94 2zquA1 GLY 155 H 0.09 0.07 -0.36 -0.55 8.43 7.69 2zquA1 GLY 155 HA2 -0.13 0.05 0.19 -0.51 4.01 3.61 2zquA1 GLY 155 HA3 -0.25 0.16 0.62 -0.51 4.01 4.03 2zquA1 ILE 156 H -0.15 0.51 0.20 -0.55 8.25 8.26 2zquA1 ILE 156 HA -0.19 0.31 1.00 -0.75 4.18 4.55 2zquA1 ILE 156 HB -0.13 0.02 0.04 -0.04 1.89 1.78 2zquA1 ILE 156 HG12 -0.29 0.03 -0.20 -0.04 1.49 0.99 2zquA1 ILE 156 HG13 0.14 -0.08 -0.08 -0.04 1.21 1.15 2zquA1 ILE 156 HG23 -0.58 0.02 -0.12 -0.04 0.93 0.20 2zquA1 ILE 156 HD13 0.05 -0.02 -0.19 -0.04 0.88 0.68 2zquA1 HIS 157 H 0.15 0.76 0.39 -0.55 8.41 9.16 2zquA1 HIS 157 HA 0.09 0.40 1.24 -0.75 4.63 5.61 2zquA1 HIS 157 HB2 0.19 0.01 -0.13 -0.04 3.26 3.28 2zquA1 HIS 157 HB3 0.39 -0.04 -0.05 -0.04 3.20 3.46 2zquA1 HIS 157 HD2 0.12 0.47 -0.05 -0.04 6.97 7.47 2zquA1 HIS 157 HE1 0.06 -0.05 -0.19 -0.04 7.75 7.53 2zquA1 ILE 158 H 0.28 0.32 0.25 -0.55 8.25 8.55 2zquA1 ILE 158 HA 0.13 0.27 0.66 -0.75 4.18 4.49 2zquA1 ILE 158 HB 0.28 -0.11 0.10 -0.04 1.89 2.11 2zquA1 ILE 158 HG12 0.11 0.09 -0.21 -0.04 1.49 1.44 2zquA1 ILE 158 HG13 0.11 -0.05 -0.36 -0.04 1.21 0.87 2zquA1 ILE 158 HG23 0.25 0.04 -0.16 -0.04 0.93 1.01 2zquA1 ILE 158 HD13 0.14 0.00 -0.11 -0.04 0.88 0.87 2zquA1 ILE 159 H 0.04 0.22 0.12 -0.55 8.25 8.09 2zquA1 ILE 159 HA 0.15 0.29 1.19 -0.75 4.18 5.07 2zquA1 ILE 159 HB -0.17 0.01 0.05 -0.04 1.89 1.74 2zquA1 ILE 159 HG12 -0.21 0.02 -0.19 -0.04 1.49 1.07 2zquA1 ILE 159 HG13 -0.08 -0.10 -0.34 -0.04 1.21 0.65 2zquA1 ILE 159 HG23 -0.17 0.03 -0.15 -0.04 0.93 0.60 2zquA1 ILE 159 HD13 -0.98 0.00 -0.07 -0.04 0.88 -0.21 2zquA1 LEU 160 H -0.13 0.65 0.28 -0.55 8.37 8.62 2zquA1 LEU 160 HA -0.25 0.32 0.96 -0.75 4.35 4.63 2zquA1 LEU 160 HB2 -1.27 -0.02 -0.14 -0.04 1.64 0.16 2zquA1 LEU 160 HB3 -0.89 -0.08 0.05 -0.04 1.64 0.68 2zquA1 LEU 160 HG -0.26 0.03 -0.42 -0.04 1.64 0.95 2zquA1 LEU 160 HD13 -0.21 0.05 -0.22 -0.04 0.93 0.51 2zquA1 LEU 160 HD23 -0.38 -0.03 -0.09 -0.04 0.89 0.34 2zquA1 ARG 161 H -0.13 0.60 0.19 -0.55 8.46 8.57 2zquA1 ARG 161 HA -0.10 0.11 0.90 -0.75 4.34 4.50 2zquA1 ARG 161 HB2 -0.12 0.05 0.01 -0.04 1.90 1.79 2zquA1 ARG 161 HB3 -0.10 0.02 0.05 -0.04 1.80 1.73 2zquA1 ARG 161 HG2 -0.12 -0.17 -0.20 -0.04 1.67 1.15 2zquA1 ARG 161 HG3 -0.19 0.00 -0.03 -0.04 1.67 1.42 2zquA1 ARG 161 HD2 -0.18 0.26 -0.11 -0.04 3.22 3.15 2zquA1 ARG 161 HD3 -0.10 -0.11 -0.68 -0.04 3.22 2.29 2zquA1 THR 162 H -0.07 0.62 0.38 -0.55 8.28 8.66 2zquA1 THR 162 HA -0.06 0.17 0.88 -0.75 4.39 4.63 2zquA1 THR 162 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 2zquA1 THR 162 HG23 -0.04 0.02 -0.17 -0.04 1.22 0.99 2zquA1 GLU 163 H -0.09 0.37 0.14 -0.55 8.60 8.47 2zquA1 GLU 163 HA -0.06 0.25 0.55 -0.75 4.29 4.28 2zquA1 GLU 163 HB2 -0.07 -0.09 0.00 -0.04 2.09 1.90 2zquA1 GLU 163 HB3 -0.06 0.04 0.05 -0.04 1.99 1.98 2zquA1 GLU 163 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 2zquA1 GLU 163 HG3 -0.03 0.05 -0.46 -0.04 2.34 1.86