============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 5 0.900 -19.637 5.238 13.816 -99.200 -91.000 PHE 7 1.000 -15.261 9.036 10.911 -99.200 -91.000 TYR 21 0.840 -17.365 18.480 -0.754 -99.200 -91.000 TYR 27 0.840 -25.657 0.748 8.167 -99.200 -91.000 HIS 30 0.900 -22.479 -2.046 3.886 -99.200 -91.000 PHE 38 1.000 -17.154 23.979 -4.519 -99.200 -91.000 TYR 72 0.840 -16.894 29.407 9.984 -99.200 -91.000 TRP 80 1.040 -20.882 31.938 16.590 -99.200 -91.000 TRP6 80 1.020 -19.152 31.266 15.198 -99.200 -91.000 HIS 82 0.900 -28.618 29.746 20.585 -99.200 -91.000 TRP 84 1.040 -25.538 34.161 13.496 -99.200 -91.000 TRP6 84 1.020 -23.808 32.707 12.676 -99.200 -91.000 TRP 89 1.040 -31.545 31.791 9.178 -99.200 -91.000 TRP6 89 1.020 -29.715 30.447 9.817 -99.200 -91.000 TRP 103 1.040 -22.796 29.633 9.225 -99.200 -91.000 TRP6 103 1.020 -21.955 27.965 10.655 -99.200 -91.000 HIS 113 0.900 -30.412 13.544 8.231 -99.200 -91.000 TRP 117 1.040 -23.100 18.259 15.645 -99.200 -91.000 TRP6 117 1.020 -22.363 18.666 13.427 -99.200 -91.000 TRP 119 1.040 -17.656 19.647 18.358 -99.200 -91.000 TRP6 119 1.020 -18.231 20.124 16.185 -99.200 -91.000 HIS 129 0.900 -5.363 17.212 4.946 -99.200 -91.000 TYR 147 0.840 -16.456 37.198 -1.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zqbB1 LEU 4 HA -0.04 0.00 0.25 -0.75 4.35 3.81 2zqbB1 LEU 4 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.60 2zqbB1 LEU 4 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 2zqbB1 LEU 4 HG -0.04 -0.00 -0.03 -0.04 1.64 1.53 2zqbB1 LEU 4 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 2zqbB1 LEU 4 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2zqbB1 LYS 5 H -0.10 0.14 0.15 -0.55 8.42 8.06 2zqbB1 LYS 5 HA -0.07 0.05 0.39 -0.75 4.32 3.94 2zqbB1 LYS 5 HB2 -0.27 0.03 0.12 -0.04 1.87 1.70 2zqbB1 LYS 5 HB3 -0.58 0.01 -0.09 -0.04 1.79 1.09 2zqbB1 LYS 5 HG2 -0.55 -0.03 0.01 -0.04 1.46 0.85 2zqbB1 LYS 5 HG3 -0.20 0.02 -0.01 -0.04 1.46 1.23 2zqbB1 LYS 5 HD2 -0.42 0.02 -0.03 -0.04 1.69 1.23 2zqbB1 LYS 5 HD3 -0.95 -0.02 -0.04 -0.04 1.68 0.62 2zqbB1 LYS 5 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.77 2zqbB1 LYS 5 HE3 -0.14 -0.03 -0.02 -0.04 2.99 2.76 2zqbB1 LEU 6 H 0.11 0.09 0.21 -0.55 8.37 8.24 2zqbB1 LEU 6 HA -0.08 0.41 1.22 -0.75 4.35 5.14 2zqbB1 LEU 6 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 2zqbB1 LEU 6 HB3 0.06 -0.08 0.22 -0.04 1.64 1.80 2zqbB1 LEU 6 HG -0.21 -0.03 -0.41 -0.04 1.64 0.95 2zqbB1 LEU 6 HD13 -0.19 0.04 -0.12 -0.04 0.93 0.63 2zqbB1 LEU 6 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.71 2zqbB1 ILE 7 H -0.14 0.65 0.31 -0.55 8.25 8.53 2zqbB1 ILE 7 HA 0.08 0.26 1.06 -0.75 4.18 4.83 2zqbB1 ILE 7 HB -0.13 0.03 0.09 -0.04 1.89 1.84 2zqbB1 ILE 7 HG12 -0.12 0.00 -0.19 -0.04 1.49 1.15 2zqbB1 ILE 7 HG13 -0.19 -0.16 -0.59 -0.04 1.21 0.24 2zqbB1 ILE 7 HG23 -0.02 -0.00 -0.26 -0.04 0.93 0.61 2zqbB1 ILE 7 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.55 2zqbB1 HIS 8 H 0.20 0.49 0.36 -0.55 8.41 8.93 2zqbB1 HIS 8 HA -0.19 0.18 1.08 -0.75 4.63 4.94 2zqbB1 HIS 8 HB2 0.16 -0.10 0.20 -0.04 3.26 3.48 2zqbB1 HIS 8 HB3 -0.27 0.00 0.06 -0.04 3.20 2.95 2zqbB1 HIS 8 HD2 0.07 0.13 0.08 -0.04 6.97 7.20 2zqbB1 HIS 8 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2zqbB1 ILE 9 H -0.29 0.81 0.48 -0.55 8.25 8.70 2zqbB1 ILE 9 HA 0.02 0.30 1.13 -0.75 4.18 4.88 2zqbB1 ILE 9 HB -0.23 -0.04 0.11 -0.04 1.89 1.68 2zqbB1 ILE 9 HG12 -0.05 0.03 -0.16 -0.04 1.49 1.27 2zqbB1 ILE 9 HG13 -0.14 -0.01 -0.34 -0.04 1.21 0.68 2zqbB1 ILE 9 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2zqbB1 ILE 9 HD13 -0.17 0.00 -0.16 -0.04 0.88 0.52 2zqbB1 PHE 10 H 0.31 0.78 0.43 -0.55 8.34 9.30 2zqbB1 PHE 10 HA 0.03 0.26 0.91 -0.75 4.62 5.06 2zqbB1 PHE 10 HB2 0.04 -0.06 0.05 -0.04 3.15 3.14 2zqbB1 PHE 10 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.98 2zqbB1 PHE 10 HD2 0.03 0.10 -0.08 -0.04 7.28 7.29 2zqbB1 PHE 10 HE2 0.01 0.03 -0.09 -0.04 7.38 7.29 2zqbB1 PHE 10 HZ -0.08 0.02 -0.05 -0.04 7.32 7.17 2zqbB1 THR 11 H 0.18 0.38 0.33 -0.55 8.28 8.63 2zqbB1 THR 11 HA 0.16 0.28 1.26 -0.75 4.39 5.34 2zqbB1 THR 11 HB 0.13 -0.04 0.06 -0.04 4.32 4.43 2zqbB1 THR 11 HG23 0.07 -0.01 -0.37 -0.04 1.22 0.88 2zqbB1 ASP 12 H 0.17 0.64 0.44 -0.55 8.40 9.10 2zqbB1 ASP 12 HA 0.16 -0.00 0.35 -0.75 4.63 4.38 2zqbB1 ASP 12 HB2 0.16 0.06 -0.15 -0.04 2.71 2.74 2zqbB1 ASP 12 HB3 0.16 0.02 -0.34 -0.04 2.70 2.50 2zqbB1 GLY 13 H 0.15 0.26 0.24 -0.55 8.43 8.54 2zqbB1 GLY 13 HA2 0.15 0.29 0.99 -0.51 4.01 4.93 2zqbB1 GLY 13 HA3 0.12 -0.11 -0.02 -0.51 4.01 3.49 2zqbB1 SER 14 H 0.08 0.57 0.35 -0.55 8.46 8.91 2zqbB1 SER 14 HA 0.09 0.03 0.66 -0.75 4.49 4.51 2zqbB1 SER 14 HB2 0.12 0.06 0.05 -0.04 3.95 4.14 2zqbB1 SER 14 HB3 0.02 -0.04 -0.34 -0.04 3.93 3.52 2zqbB1 CYS 15 H 0.05 0.23 0.14 -0.55 8.50 8.37 2zqbB1 CYS 15 HA 0.03 0.26 0.65 -0.75 4.58 4.76 2zqbB1 CYS 15 HB2 0.01 -0.12 -0.46 -0.04 2.97 2.35 2zqbB1 CYS 15 HB3 0.00 -0.12 -0.07 -0.04 2.97 2.75 2zqbB1 LEU 16 H 0.02 0.74 0.06 -0.55 8.37 8.64 2zqbB1 LEU 16 HA 0.02 0.01 0.71 -0.75 4.35 4.33 2zqbB1 LEU 16 HB2 0.01 0.11 0.22 -0.04 1.64 1.94 2zqbB1 LEU 16 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 2zqbB1 LEU 16 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 2zqbB1 LEU 16 HD13 0.00 0.03 -0.13 -0.04 0.93 0.79 2zqbB1 LEU 16 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 2zqbB1 GLY 17 H 0.01 0.11 0.04 -0.55 8.43 8.05 2zqbB1 GLY 17 HA2 0.00 -0.07 0.33 -0.51 4.01 3.76 2zqbB1 GLY 17 HA3 0.00 0.18 0.69 -0.51 4.01 4.38 2zqbB1 ASN 18 H -0.01 0.22 -0.17 -0.55 8.53 8.02 2zqbB1 ASN 18 HA -0.03 0.04 0.73 -0.75 4.76 4.75 2zqbB1 ASN 18 HB2 -0.01 0.08 -0.33 -0.04 2.88 2.58 2zqbB1 ASN 18 HB3 -0.02 0.02 0.09 -0.04 2.79 2.84 2zqbB1 ASN 18 HD21 -0.05 -0.08 0.04 -0.04 7.03 6.90 2zqbB1 ASN 18 HD22 -0.02 0.09 0.05 -0.04 7.74 7.81 2zqbB1 PRO 19 HA -0.05 0.20 0.43 -0.51 4.44 4.51 2zqbB1 PRO 19 HB2 -0.03 -0.00 0.07 -0.04 2.28 2.27 2zqbB1 PRO 19 HB3 -0.09 -0.03 0.08 -0.04 2.02 1.93 2zqbB1 PRO 19 HG2 -0.01 0.06 -0.03 -0.04 2.03 2.01 2zqbB1 PRO 19 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 2zqbB1 PRO 19 HD2 -0.02 0.10 0.27 -0.04 3.68 3.99 2zqbB1 PRO 19 HD3 -0.04 0.06 0.28 -0.04 3.65 3.91 2zqbB1 GLY 20 H -0.01 0.05 0.16 -0.55 8.43 8.08 2zqbB1 GLY 20 HA2 0.01 0.01 0.47 -0.51 4.01 3.99 2zqbB1 GLY 20 HA3 0.00 0.39 0.36 -0.51 4.01 4.25 2zqbB1 PRO 21 HA 0.05 0.05 0.29 -0.51 4.44 4.32 2zqbB1 PRO 21 HB2 0.02 0.13 0.15 -0.04 2.28 2.54 2zqbB1 PRO 21 HB3 0.03 0.07 0.31 -0.04 2.02 2.38 2zqbB1 PRO 21 HG2 0.01 -0.05 0.21 -0.04 2.03 2.17 2zqbB1 PRO 21 HG3 0.01 -0.00 0.19 -0.04 2.03 2.19 2zqbB1 PRO 21 HD2 0.01 0.16 0.37 -0.04 3.68 4.18 2zqbB1 PRO 21 HD3 0.02 0.14 0.32 -0.04 3.65 4.09 2zqbB1 GLY 22 H 0.11 0.58 0.36 -0.55 8.43 8.93 2zqbB1 GLY 22 HA2 0.04 0.12 0.79 -0.51 4.01 4.45 2zqbB1 GLY 22 HA3 0.06 -0.05 0.41 -0.51 4.01 3.92 2zqbB1 GLY 23 H 0.07 0.53 0.40 -0.55 8.43 8.88 2zqbB1 GLY 23 HA2 0.17 0.04 0.52 -0.51 4.01 4.23 2zqbB1 GLY 23 HA3 -0.01 0.10 0.60 -0.51 4.01 4.20 2zqbB1 TYR 24 H -0.37 0.28 0.38 -0.55 8.29 8.03 2zqbB1 TYR 24 HA 0.06 0.26 1.15 -0.75 4.56 5.28 2zqbB1 TYR 24 HB2 0.07 0.03 0.15 -0.04 3.06 3.27 2zqbB1 TYR 24 HB3 0.06 -0.04 -0.02 -0.04 2.98 2.94 2zqbB1 TYR 24 HD2 0.12 0.01 -0.32 -0.04 7.15 6.91 2zqbB1 TYR 24 HE2 0.19 0.01 -0.27 -0.04 6.85 6.75 2zqbB1 GLY 25 H 0.28 0.48 0.38 -0.55 8.43 9.01 2zqbB1 GLY 25 HA2 0.07 0.24 1.00 -0.51 4.01 4.81 2zqbB1 GLY 25 HA3 0.08 0.18 0.25 -0.51 4.01 4.00 2zqbB1 ILE 26 H 0.12 0.55 0.35 -0.55 8.25 8.72 2zqbB1 ILE 26 HA 0.15 0.28 1.05 -0.75 4.18 4.91 2zqbB1 ILE 26 HB 0.17 -0.05 0.13 -0.04 1.89 2.10 2zqbB1 ILE 26 HG12 0.12 0.02 -0.09 -0.04 1.49 1.50 2zqbB1 ILE 26 HG13 0.30 -0.17 -0.65 -0.04 1.21 0.65 2zqbB1 ILE 26 HG23 0.09 0.01 -0.19 -0.04 0.93 0.80 2zqbB1 ILE 26 HD13 0.09 0.03 -0.15 -0.04 0.88 0.81 2zqbB1 VAL 27 H 0.18 0.45 0.33 -0.55 8.24 8.66 2zqbB1 VAL 27 HA 0.09 0.29 0.79 -0.75 4.13 4.54 2zqbB1 VAL 27 HB 0.08 -0.08 0.15 -0.04 2.12 2.23 2zqbB1 VAL 27 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 2zqbB1 VAL 27 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.85 2zqbB1 MET 28 H 0.10 0.58 0.29 -0.55 8.47 8.90 2zqbB1 MET 28 HA 0.16 0.33 0.99 -0.75 4.52 5.25 2zqbB1 MET 28 HB2 0.08 -0.04 0.13 -0.04 2.15 2.27 2zqbB1 MET 28 HB3 0.07 0.04 -0.06 -0.04 2.03 2.03 2zqbB1 MET 28 HG2 0.04 0.04 -0.07 -0.04 2.63 2.60 2zqbB1 MET 28 HG3 0.06 -0.06 -0.28 -0.04 2.56 2.23 2zqbB1 MET 28 HE3 0.00 0.02 -0.08 -0.04 2.10 2.00 2zqbB1 LYS 29 H 0.24 0.60 0.33 -0.55 8.42 9.03 2zqbB1 LYS 29 HA 0.15 0.48 1.23 -0.75 4.32 5.42 2zqbB1 LYS 29 HB2 0.21 -0.08 0.18 -0.04 1.87 2.14 2zqbB1 LYS 29 HB3 0.10 0.10 0.03 -0.04 1.79 1.98 2zqbB1 LYS 29 HG2 0.07 0.04 -0.11 -0.04 1.46 1.42 2zqbB1 LYS 29 HG3 0.16 -0.07 -0.12 -0.04 1.46 1.39 2zqbB1 LYS 29 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.54 2zqbB1 LYS 29 HD3 -0.01 0.08 -0.05 -0.04 1.68 1.66 2zqbB1 LYS 29 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.86 2zqbB1 LYS 29 HE3 -0.16 -0.10 -0.04 -0.04 2.99 2.65 2zqbB1 TYR 30 H 0.19 0.70 0.18 -0.55 8.29 8.81 2zqbB1 TYR 30 HA 0.08 0.23 0.97 -0.75 4.56 5.08 2zqbB1 TYR 30 HB2 -0.01 0.05 -0.11 -0.04 3.06 2.95 2zqbB1 TYR 30 HB3 -0.03 -0.03 0.03 -0.04 2.98 2.91 2zqbB1 TYR 30 HD2 -0.16 0.19 0.05 -0.04 7.15 7.20 2zqbB1 TYR 30 HE2 -0.09 -0.05 0.03 -0.04 6.85 6.70 2zqbB1 LYS 31 H -0.23 0.20 0.16 -0.55 8.42 8.00 2zqbB1 LYS 31 HA -0.16 0.04 0.35 -0.75 4.32 3.80 2zqbB1 LYS 31 HB2 -0.69 0.12 0.16 -0.04 1.87 1.42 2zqbB1 LYS 31 HB3 -0.16 -0.12 0.31 -0.04 1.79 1.79 2zqbB1 LYS 31 HG2 -0.20 0.01 0.12 -0.04 1.46 1.35 2zqbB1 LYS 31 HG3 -0.65 0.02 0.06 -0.04 1.46 0.85 2zqbB1 LYS 31 HD2 -0.08 0.02 0.05 -0.04 1.69 1.63 2zqbB1 LYS 31 HD3 -0.16 0.02 0.04 -0.04 1.68 1.54 2zqbB1 LYS 31 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 2zqbB1 LYS 31 HE3 -0.04 -0.02 0.07 -0.04 2.99 2.96 2zqbB1 GLY 32 H 0.04 0.11 0.20 -0.55 8.43 8.24 2zqbB1 GLY 32 HA2 -0.01 0.14 0.58 -0.51 4.01 4.20 2zqbB1 GLY 32 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.76 2zqbB1 HIS 33 H 0.38 0.42 -0.04 -0.55 8.41 8.63 2zqbB1 HIS 33 HA 0.01 0.08 0.84 -0.75 4.63 4.81 2zqbB1 HIS 33 HB2 0.11 0.04 0.16 -0.04 3.26 3.53 2zqbB1 HIS 33 HB3 0.07 0.02 -0.00 -0.04 3.20 3.25 2zqbB1 HIS 33 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 2zqbB1 HIS 33 HE1 -0.05 -0.04 0.04 -0.04 7.75 7.66 2zqbB1 THR 34 H 0.05 0.21 0.21 -0.55 8.28 8.21 2zqbB1 THR 34 HA 0.09 0.38 0.95 -0.75 4.39 5.05 2zqbB1 THR 34 HB 0.02 -0.03 0.14 -0.04 4.32 4.40 2zqbB1 THR 34 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 2zqbB1 LYS 35 H 0.09 0.59 0.30 -0.55 8.42 8.84 2zqbB1 LYS 35 HA 0.05 0.12 0.44 -0.75 4.32 4.16 2zqbB1 LYS 35 HB2 0.05 0.05 0.11 -0.04 1.87 2.03 2zqbB1 LYS 35 HB3 0.06 0.06 0.12 -0.04 1.79 1.99 2zqbB1 LYS 35 HG2 0.08 0.03 0.01 -0.04 1.46 1.54 2zqbB1 LYS 35 HG3 0.06 0.01 -0.09 -0.04 1.46 1.40 2zqbB1 LYS 35 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 2zqbB1 LYS 35 HD3 0.09 -0.03 -0.12 -0.04 1.68 1.58 2zqbB1 LYS 35 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.88 2zqbB1 LYS 35 HE3 0.03 0.03 -0.09 -0.04 2.99 2.92 2zqbB1 GLU 36 H 0.04 0.18 0.18 -0.55 8.60 8.45 2zqbB1 GLU 36 HA 0.06 0.30 1.12 -0.75 4.29 5.01 2zqbB1 GLU 36 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 2zqbB1 GLU 36 HB3 0.03 0.05 0.10 -0.04 1.99 2.12 2zqbB1 GLU 36 HG2 0.02 0.01 -0.13 -0.04 2.34 2.19 2zqbB1 GLU 36 HG3 0.02 -0.07 -0.13 -0.04 2.34 2.11 2zqbB1 MET 37 H 0.08 0.62 0.41 -0.55 8.47 9.04 2zqbB1 MET 37 HA 0.06 0.13 0.69 -0.75 4.52 4.64 2zqbB1 MET 37 HB2 0.18 -0.06 -0.04 -0.04 2.15 2.18 2zqbB1 MET 37 HB3 0.15 0.03 0.05 -0.04 2.03 2.22 2zqbB1 MET 37 HG2 0.07 0.17 -0.37 -0.04 2.63 2.45 2zqbB1 MET 37 HG3 0.08 -0.06 -0.47 -0.04 2.56 2.07 2zqbB1 MET 37 HE3 0.07 0.01 -0.10 -0.04 2.10 2.04 2zqbB1 SER 38 H -0.00 0.32 0.20 -0.55 8.46 8.43 2zqbB1 SER 38 HA -0.28 0.10 0.21 -0.75 4.49 3.76 2zqbB1 SER 38 HB2 -0.22 0.13 0.19 -0.04 3.95 4.00 2zqbB1 SER 38 HB3 -0.08 -0.02 0.13 -0.04 3.93 3.92 2zqbB1 GLY 39 H -0.84 0.39 0.29 -0.55 8.43 7.72 2zqbB1 GLY 39 HA2 -0.29 0.12 0.60 -0.51 4.01 3.93 2zqbB1 GLY 39 HA3 -0.50 0.03 0.29 -0.51 4.01 3.32 2zqbB1 GLY 40 H -0.27 0.20 0.18 -0.55 8.43 7.99 2zqbB1 GLY 40 HA2 0.01 0.31 1.10 -0.51 4.01 4.92 2zqbB1 GLY 40 HA3 -0.11 0.14 0.22 -0.51 4.01 3.75 2zqbB1 PHE 41 H 0.25 0.87 0.28 -0.55 8.34 9.18 2zqbB1 PHE 41 HA 0.01 0.15 0.75 -0.75 4.62 4.77 2zqbB1 PHE 41 HB2 0.02 -0.06 -0.13 -0.04 3.15 2.94 2zqbB1 PHE 41 HB3 0.02 -0.04 -0.11 -0.04 3.06 2.88 2zqbB1 PHE 41 HD2 0.04 -0.02 -0.51 -0.04 7.28 6.75 2zqbB1 PHE 41 HE2 0.17 0.01 -0.24 -0.04 7.38 7.29 2zqbB1 PHE 41 HZ 0.13 0.02 -0.14 -0.04 7.32 7.29 2zqbB1 SER 42 H 0.09 0.65 0.04 -0.55 8.46 8.70 2zqbB1 SER 42 HA 0.04 0.18 0.57 -0.75 4.49 4.53 2zqbB1 SER 42 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 2zqbB1 SER 42 HB3 0.02 0.11 0.07 -0.04 3.93 4.09 2zqbB1 LEU 43 H 0.10 0.11 -0.01 -0.55 8.37 8.03 2zqbB1 LEU 43 HA 0.04 0.17 0.58 -0.75 4.35 4.38 2zqbB1 LEU 43 HB2 0.04 0.08 -0.10 -0.04 1.64 1.63 2zqbB1 LEU 43 HB3 0.06 -0.06 0.12 -0.04 1.64 1.72 2zqbB1 LEU 43 HG 0.02 -0.06 -0.19 -0.04 1.64 1.37 2zqbB1 LEU 43 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2zqbB1 LEU 43 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 2zqbB1 THR 44 H 0.01 0.59 0.03 -0.55 8.28 8.36 2zqbB1 THR 44 HA -0.07 0.18 0.50 -0.75 4.39 4.23 2zqbB1 THR 44 HB -0.03 0.02 -0.37 -0.04 4.32 3.90 2zqbB1 THR 44 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.06 2zqbB1 THR 45 H -0.10 0.14 0.15 -0.55 8.28 7.91 2zqbB1 THR 45 HA -0.07 0.32 1.07 -0.75 4.39 4.95 2zqbB1 THR 45 HB -0.11 -0.04 0.10 -0.04 4.32 4.22 2zqbB1 THR 45 HG23 -0.19 0.06 -0.13 -0.04 1.22 0.93 2zqbB1 ASN 46 H -0.05 0.25 0.12 -0.55 8.53 8.29 2zqbB1 ASN 46 HA -0.01 0.14 0.37 -0.75 4.76 4.51 2zqbB1 ASN 46 HB2 -0.02 0.11 0.11 -0.04 2.88 3.05 2zqbB1 ASN 46 HB3 -0.04 -0.03 0.06 -0.04 2.79 2.73 2zqbB1 ASN 46 HD21 0.04 0.05 -0.02 -0.04 7.03 7.05 2zqbB1 ASN 46 HD22 -0.01 -0.05 -0.13 -0.04 7.74 7.51 2zqbB1 ASN 47 H -0.14 0.11 -0.19 -0.55 8.53 7.76 2zqbB1 ASN 47 HA -0.12 0.08 0.32 -0.75 4.76 4.28 2zqbB1 ASN 47 HB2 -0.33 -0.00 0.04 -0.04 2.88 2.55 2zqbB1 ASN 47 HB3 -0.84 0.07 -0.10 -0.04 2.79 1.88 2zqbB1 ASN 47 HD21 -0.31 0.04 -0.02 -0.04 7.03 6.70 2zqbB1 ASN 47 HD22 -0.47 0.04 -0.03 -0.04 7.74 7.24 2zqbB1 ARG 48 H -0.12 0.09 -0.17 -0.55 8.46 7.70 2zqbB1 ARG 48 HA -0.09 0.08 0.42 -0.75 4.34 4.00 2zqbB1 ARG 48 HB2 -0.14 -0.00 0.06 -0.04 1.90 1.78 2zqbB1 ARG 48 HB3 -0.16 0.03 0.01 -0.04 1.80 1.65 2zqbB1 ARG 48 HG2 -0.09 -0.01 -0.03 -0.04 1.67 1.50 2zqbB1 ARG 48 HG3 -0.12 -0.09 0.01 -0.04 1.67 1.43 2zqbB1 ARG 48 HD2 -0.11 0.03 -0.08 -0.04 3.22 3.02 2zqbB1 ARG 48 HD3 -0.15 0.12 -0.06 -0.04 3.22 3.10 2zqbB1 MET 49 H -0.04 0.37 -0.44 -0.55 8.47 7.81 2zqbB1 MET 49 HA -0.01 0.06 0.38 -0.75 4.52 4.20 2zqbB1 MET 49 HB2 0.04 0.07 0.05 -0.04 2.15 2.27 2zqbB1 MET 49 HB3 0.11 0.06 -0.01 -0.04 2.03 2.15 2zqbB1 MET 49 HG2 -0.04 -0.01 -0.03 -0.04 2.63 2.52 2zqbB1 MET 49 HG3 0.04 0.18 0.05 -0.04 2.56 2.80 2zqbB1 MET 49 HE3 -0.44 -0.03 -0.23 -0.04 2.10 1.36 2zqbB1 GLU 50 H 0.04 0.45 -0.07 -0.55 8.60 8.47 2zqbB1 GLU 50 HA 0.11 0.04 0.43 -0.75 4.29 4.11 2zqbB1 GLU 50 HB2 0.11 0.07 0.13 -0.04 2.09 2.35 2zqbB1 GLU 50 HB3 0.15 -0.07 -0.01 -0.04 1.99 2.02 2zqbB1 GLU 50 HG2 0.12 -0.01 0.07 -0.04 2.34 2.49 2zqbB1 GLU 50 HG3 0.09 0.07 0.04 -0.04 2.34 2.49 2zqbB1 LEU 51 H -0.00 0.24 -0.62 -0.55 8.37 7.45 2zqbB1 LEU 51 HA -0.05 0.07 0.40 -0.75 4.35 4.01 2zqbB1 LEU 51 HB2 -0.09 0.15 0.02 -0.04 1.64 1.68 2zqbB1 LEU 51 HB3 -0.22 0.05 -0.13 -0.04 1.64 1.30 2zqbB1 LEU 51 HG -0.74 -0.04 -0.12 -0.04 1.64 0.70 2zqbB1 LEU 51 HD13 -1.05 -0.02 -0.14 -0.04 0.93 -0.32 2zqbB1 LEU 51 HD23 -0.54 0.00 -0.13 -0.04 0.89 0.19 2zqbB1 LEU 52 H -0.09 0.52 0.00 -0.55 8.37 8.26 2zqbB1 LEU 52 HA -0.16 0.02 0.42 -0.75 4.35 3.88 2zqbB1 LEU 52 HB2 -0.17 0.03 0.08 -0.04 1.64 1.54 2zqbB1 LEU 52 HB3 -0.14 0.03 0.07 -0.04 1.64 1.56 2zqbB1 LEU 52 HG -0.43 -0.01 -0.10 -0.04 1.64 1.06 2zqbB1 LEU 52 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.73 2zqbB1 LEU 52 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 2zqbB1 ALA 53 H -0.03 0.34 -0.55 -0.55 8.40 7.61 2zqbB1 ALA 53 HA -0.21 -0.04 0.02 -0.75 4.34 3.37 2zqbB1 ALA 53 HB3 0.12 0.06 0.08 -0.04 1.41 1.63 2zqbB1 PRO 54 HA 0.03 0.04 0.26 -0.51 4.44 4.26 2zqbB1 PRO 54 HB2 0.29 0.05 -0.13 -0.04 2.28 2.45 2zqbB1 PRO 54 HB3 0.26 -0.01 -0.03 -0.04 2.02 2.19 2zqbB1 PRO 54 HG2 0.11 0.16 -0.03 -0.04 2.03 2.22 2zqbB1 PRO 54 HG3 0.24 -0.04 -0.01 -0.04 2.03 2.19 2zqbB1 PRO 54 HD2 0.04 0.01 -0.35 -0.04 3.68 3.35 2zqbB1 PRO 54 HD3 0.14 0.06 0.05 -0.04 3.65 3.87 2zqbB1 ILE 55 H -0.03 0.36 -0.44 -0.55 8.25 7.60 2zqbB1 ILE 55 HA 0.02 0.05 0.39 -0.75 4.18 3.89 2zqbB1 ILE 55 HB -0.10 0.08 0.13 -0.04 1.89 1.95 2zqbB1 ILE 55 HG12 0.01 -0.04 -0.15 -0.04 1.49 1.28 2zqbB1 ILE 55 HG13 -0.02 0.09 -0.03 -0.04 1.21 1.21 2zqbB1 ILE 55 HG23 -0.04 -0.00 -0.22 -0.04 0.93 0.63 2zqbB1 ILE 55 HD13 -0.13 -0.04 -0.16 -0.04 0.88 0.51 2zqbB1 VAL 56 H -0.17 0.66 -0.01 -0.55 8.24 8.16 2zqbB1 VAL 56 HA -0.06 0.02 0.31 -0.75 4.13 3.64 2zqbB1 VAL 56 HB -0.42 0.09 -0.01 -0.04 2.12 1.74 2zqbB1 VAL 56 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.77 2zqbB1 VAL 56 HG23 -0.24 -0.02 -0.06 -0.04 0.95 0.59 2zqbB1 ALA 57 H -0.06 0.44 -0.29 -0.55 8.40 7.95 2zqbB1 ALA 57 HA -0.01 -0.01 0.13 -0.75 4.34 3.70 2zqbB1 ALA 57 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.33 2zqbB1 LEU 58 H -0.05 0.38 -0.37 -0.55 8.37 7.78 2zqbB1 LEU 58 HA -0.20 0.04 0.35 -0.75 4.35 3.79 2zqbB1 LEU 58 HB2 -0.00 0.01 0.09 -0.04 1.64 1.70 2zqbB1 LEU 58 HB3 -0.08 0.05 -0.08 -0.04 1.64 1.50 2zqbB1 LEU 58 HG -0.09 0.10 -0.02 -0.04 1.64 1.58 2zqbB1 LEU 58 HD13 0.07 -0.03 -0.19 -0.04 0.93 0.74 2zqbB1 LEU 58 HD23 -0.29 -0.01 -0.13 -0.04 0.89 0.41 2zqbB1 GLU 59 H -0.00 0.72 0.10 -0.55 8.60 8.86 2zqbB1 GLU 59 HA 0.05 0.05 0.52 -0.75 4.29 4.16 2zqbB1 GLU 59 HB2 0.00 0.01 -0.05 -0.04 2.09 2.01 2zqbB1 GLU 59 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 2zqbB1 GLU 59 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2zqbB1 GLU 59 HG3 0.00 0.43 0.07 -0.04 2.34 2.80 2zqbB1 ALA 60 H -0.02 0.30 -0.65 -0.55 8.40 7.49 2zqbB1 ALA 60 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 2zqbB1 ALA 60 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2zqbB1 LEU 61 H -0.02 0.39 -0.32 -0.55 8.37 7.87 2zqbB1 LEU 61 HA -0.02 -0.08 0.31 -0.75 4.35 3.81 2zqbB1 LEU 61 HB2 0.01 0.15 0.08 -0.04 1.64 1.84 2zqbB1 LEU 61 HB3 0.06 -0.01 0.05 -0.04 1.64 1.69 2zqbB1 LEU 61 HG -0.17 0.16 0.11 -0.04 1.64 1.70 2zqbB1 LEU 61 HD13 -0.54 -0.02 -0.04 -0.04 0.93 0.29 2zqbB1 LEU 61 HD23 -0.10 -0.04 -0.07 -0.04 0.89 0.65 2zqbB1 LYS 62 H 0.00 0.00 0.20 -0.55 8.42 8.07 2zqbB1 LYS 62 HA 0.02 0.23 0.61 -0.75 4.32 4.42 2zqbB1 LYS 62 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 2zqbB1 LYS 62 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.72 2zqbB1 LYS 62 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 2zqbB1 LYS 62 HG3 0.00 0.17 -0.05 -0.04 1.46 1.55 2zqbB1 LYS 62 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2zqbB1 LYS 62 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 2zqbB1 LYS 62 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2zqbB1 LYS 62 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2zqbB1 GLU 63 H 0.03 0.10 0.07 -0.55 8.60 8.26 2zqbB1 GLU 63 HA -0.02 0.18 0.68 -0.75 4.29 4.37 2zqbB1 GLU 63 HB2 -0.03 0.03 0.13 -0.04 2.09 2.19 2zqbB1 GLU 63 HB3 -0.02 -0.03 -0.16 -0.04 1.99 1.74 2zqbB1 GLU 63 HG2 -0.03 -0.13 -0.04 -0.04 2.34 2.10 2zqbB1 GLU 63 HG3 -0.04 0.25 -0.16 -0.04 2.34 2.35 2zqbB1 PRO 64 HA -0.14 0.15 0.66 -0.51 4.44 4.60 2zqbB1 PRO 64 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.17 2zqbB1 PRO 64 HB3 -0.11 0.16 0.16 -0.04 2.02 2.18 2zqbB1 PRO 64 HG2 -0.04 -0.02 0.13 -0.04 2.03 2.06 2zqbB1 PRO 64 HG3 -0.06 0.03 0.10 -0.04 2.03 2.07 2zqbB1 PRO 64 HD2 -0.04 0.06 0.26 -0.04 3.68 3.92 2zqbB1 PRO 64 HD3 -0.08 0.18 0.11 -0.04 3.65 3.82 2zqbB1 CYS 65 H 0.20 0.22 0.30 -0.55 8.50 8.67 2zqbB1 CYS 65 HA -0.02 0.07 0.66 -0.75 4.58 4.53 2zqbB1 CYS 65 HB2 -0.06 0.02 -0.14 -0.04 2.97 2.75 2zqbB1 CYS 65 HB3 -0.08 0.05 0.17 -0.04 2.97 3.07 2zqbB1 LYS 66 H -0.05 0.23 0.14 -0.55 8.42 8.19 2zqbB1 LYS 66 HA -0.07 0.29 1.03 -0.75 4.32 4.81 2zqbB1 LYS 66 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 2zqbB1 LYS 66 HB3 -0.08 -0.03 0.13 -0.04 1.79 1.77 2zqbB1 LYS 66 HG2 -0.11 -0.03 -0.15 -0.04 1.46 1.13 2zqbB1 LYS 66 HG3 -0.08 0.07 0.06 -0.04 1.46 1.47 2zqbB1 LYS 66 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.49 2zqbB1 LYS 66 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 2zqbB1 LYS 66 HE2 -0.04 0.03 0.00 -0.04 2.99 2.93 2zqbB1 LYS 66 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2zqbB1 ILE 67 H -0.15 0.74 0.38 -0.55 8.25 8.67 2zqbB1 ILE 67 HA -0.22 0.27 0.97 -0.75 4.18 4.45 2zqbB1 ILE 67 HB -0.27 0.01 0.03 -0.04 1.89 1.62 2zqbB1 ILE 67 HG12 -0.32 -0.01 -0.12 -0.04 1.49 1.00 2zqbB1 ILE 67 HG13 -0.22 0.04 -0.10 -0.04 1.21 0.89 2zqbB1 ILE 67 HG23 -0.40 -0.03 -0.30 -0.04 0.93 0.16 2zqbB1 ILE 67 HD13 -0.17 -0.04 -0.31 -0.04 0.88 0.32 2zqbB1 ILE 68 H -0.30 0.56 0.35 -0.55 8.25 8.31 2zqbB1 ILE 68 HA -0.30 0.30 0.86 -0.75 4.18 4.28 2zqbB1 ILE 68 HB -0.31 -0.06 0.24 -0.04 1.89 1.72 2zqbB1 ILE 68 HG12 -0.19 0.06 0.08 -0.04 1.49 1.41 2zqbB1 ILE 68 HG13 -0.28 -0.00 -0.16 -0.04 1.21 0.73 2zqbB1 ILE 68 HG23 -0.15 -0.01 -0.09 -0.04 0.93 0.63 2zqbB1 ILE 68 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.67 2zqbB1 LEU 69 H -0.47 0.71 0.29 -0.55 8.37 8.36 2zqbB1 LEU 69 HA -0.40 0.41 1.26 -0.75 4.35 4.86 2zqbB1 LEU 69 HB2 -0.78 0.00 -0.14 -0.04 1.64 0.68 2zqbB1 LEU 69 HB3 -1.08 -0.09 0.08 -0.04 1.64 0.51 2zqbB1 LEU 69 HG -0.32 0.05 -0.04 -0.04 1.64 1.29 2zqbB1 LEU 69 HD13 -0.55 -0.01 -0.12 -0.04 0.93 0.21 2zqbB1 LEU 69 HD23 -0.04 -0.00 -0.33 -0.04 0.89 0.48 2zqbB1 THR 70 H -0.37 0.69 0.43 -0.55 8.28 8.48 2zqbB1 THR 70 HA -0.17 0.33 0.96 -0.75 4.39 4.75 2zqbB1 THR 70 HB -0.19 -0.03 0.21 -0.04 4.32 4.28 2zqbB1 THR 70 HG23 0.09 -0.03 -0.16 -0.04 1.22 1.09 2zqbB1 SER 71 H 0.07 0.52 0.36 -0.55 8.46 8.87 2zqbB1 SER 71 HA 0.20 0.08 0.58 -0.75 4.49 4.60 2zqbB1 SER 71 HB2 0.26 0.09 0.10 -0.04 3.95 4.35 2zqbB1 SER 71 HB3 0.29 0.05 -0.29 -0.04 3.93 3.94 2zqbB1 ASP 72 H 0.20 0.24 0.12 -0.55 8.40 8.41 2zqbB1 ASP 72 HA 0.23 0.14 0.99 -0.75 4.63 5.24 2zqbB1 ASP 72 HB2 0.11 -0.10 0.35 -0.04 2.71 3.03 2zqbB1 ASP 72 HB3 0.14 0.04 0.07 -0.04 2.70 2.91 2zqbB1 SER 73 H 0.24 0.31 -0.30 -0.55 8.46 8.17 2zqbB1 SER 73 HA 0.11 0.10 0.55 -0.75 4.49 4.50 2zqbB1 SER 73 HB2 0.14 0.11 0.13 -0.04 3.95 4.29 2zqbB1 SER 73 HB3 0.20 0.07 -0.07 -0.04 3.93 4.09 2zqbB1 GLN 74 H 0.03 0.27 0.05 -0.55 8.47 8.28 2zqbB1 GLN 74 HA -0.25 0.07 0.37 -0.75 4.36 3.80 2zqbB1 GLN 74 HB2 0.02 -0.00 0.09 -0.04 2.15 2.22 2zqbB1 GLN 74 HB3 -0.08 0.07 0.02 -0.04 2.02 1.98 2zqbB1 GLN 74 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.39 2zqbB1 GLN 74 HG3 -0.02 0.08 0.03 -0.04 2.39 2.43 2zqbB1 GLN 74 HE21 -0.13 0.05 -0.01 -0.04 6.97 6.84 2zqbB1 GLN 74 HE22 -0.09 0.02 -0.00 -0.04 7.69 7.58 2zqbB1 TYR 75 H 0.19 0.08 -0.30 -0.55 8.29 7.71 2zqbB1 TYR 75 HA 0.18 0.07 0.43 -0.75 4.56 4.49 2zqbB1 TYR 75 HB2 0.15 -0.01 0.03 -0.04 3.06 3.19 2zqbB1 TYR 75 HB3 0.13 0.02 -0.06 -0.04 2.98 3.03 2zqbB1 TYR 75 HD2 0.27 0.04 -0.07 -0.04 7.15 7.35 2zqbB1 TYR 75 HE2 0.17 0.03 -0.13 -0.04 6.85 6.88 2zqbB1 VAL 76 H 0.04 0.79 -0.16 -0.55 8.24 8.36 2zqbB1 VAL 76 HA 0.21 0.10 0.50 -0.75 4.13 4.19 2zqbB1 VAL 76 HB 0.14 0.09 0.10 -0.04 2.12 2.40 2zqbB1 VAL 76 HG13 0.10 0.02 -0.18 -0.04 0.97 0.87 2zqbB1 VAL 76 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83 2zqbB1 ARG 77 H -0.71 0.26 0.03 -0.55 8.46 7.49 2zqbB1 ARG 77 HA -1.45 0.09 0.55 -0.75 4.34 2.78 2zqbB1 ARG 77 HB2 -1.89 -0.00 0.08 -0.04 1.90 0.04 2zqbB1 ARG 77 HB3 -0.86 0.08 0.11 -0.04 1.80 1.08 2zqbB1 ARG 77 HG2 -1.00 -0.01 -0.12 -0.04 1.67 0.51 2zqbB1 ARG 77 HG3 -3.33 0.03 0.01 -0.04 1.67 -1.66 2zqbB1 ARG 77 HD2 -0.68 -0.03 -0.02 -0.04 3.22 2.44 2zqbB1 ARG 77 HD3 -0.55 -0.00 -0.05 -0.04 3.22 2.57 2zqbB1 GLN 78 H -0.62 0.51 -0.21 -0.55 8.47 7.59 2zqbB1 GLN 78 HA -0.86 0.07 0.42 -0.75 4.36 3.23 2zqbB1 GLN 78 HB2 -0.69 0.11 0.08 -0.04 2.15 1.61 2zqbB1 GLN 78 HB3 -1.99 0.07 -0.02 -0.04 2.02 0.04 2zqbB1 GLN 78 HG2 -0.61 0.01 -0.02 -0.04 2.40 1.74 2zqbB1 GLN 78 HG3 -1.93 -0.04 0.03 -0.04 2.39 0.41 2zqbB1 GLN 78 HE21 -0.29 0.02 -0.03 -0.04 6.97 6.63 2zqbB1 GLN 78 HE22 -0.32 -0.01 -0.03 -0.04 7.69 7.29 2zqbB1 GLY 79 H -0.48 0.22 -0.50 -0.55 8.43 7.13 2zqbB1 GLY 79 HA2 -0.71 -0.04 0.52 -0.51 4.01 3.28 2zqbB1 GLY 79 HA3 -0.43 0.12 0.34 -0.51 4.01 3.53 2zqbB1 ILE 80 H -0.25 0.60 0.08 -0.55 8.25 8.13 2zqbB1 ILE 80 HA -0.10 0.10 0.70 -0.75 4.18 4.12 2zqbB1 ILE 80 HB -0.11 0.04 0.08 -0.04 1.89 1.85 2zqbB1 ILE 80 HG12 -1.19 -0.04 -0.04 -0.04 1.49 0.18 2zqbB1 ILE 80 HG13 -0.34 0.04 -0.03 -0.04 1.21 0.83 2zqbB1 ILE 80 HG23 -0.04 0.00 -0.05 -0.04 0.93 0.80 2zqbB1 ILE 80 HD13 -0.28 0.01 -0.13 -0.04 0.88 0.44 2zqbB1 MET 81 H -0.41 0.63 -0.09 -0.55 8.47 8.05 2zqbB1 MET 81 HA -0.14 0.12 0.77 -0.75 4.52 4.51 2zqbB1 MET 81 HB2 -0.39 -0.06 0.09 -0.04 2.15 1.75 2zqbB1 MET 81 HB3 -0.19 -0.03 0.07 -0.04 2.03 1.84 2zqbB1 MET 81 HG2 -0.24 -0.03 0.09 -0.04 2.63 2.42 2zqbB1 MET 81 HG3 -0.38 -0.12 -0.02 -0.04 2.56 2.00 2zqbB1 MET 81 HE3 0.05 0.01 -0.05 -0.04 2.10 2.06 2zqbB1 THR 82 H -0.56 0.16 -0.19 -0.55 8.28 7.14 2zqbB1 THR 82 HA -0.22 0.16 0.47 -0.75 4.39 4.05 2zqbB1 THR 82 HB -0.89 0.22 0.19 -0.04 4.32 3.80 2zqbB1 THR 82 HG23 -0.28 -0.01 -0.15 -0.04 1.22 0.74 2zqbB1 TRP 83 H -0.73 0.31 0.28 -0.55 7.97 7.28 2zqbB1 TRP 83 HA -1.09 0.12 0.34 -0.75 4.62 3.24 2zqbB1 TRP 83 HB2 -1.54 0.02 0.22 -0.04 3.23 1.89 2zqbB1 TRP 83 HB3 -3.35 -0.04 0.01 -0.04 3.23 -0.19 2zqbB1 TRP 83 HD1 -0.58 0.03 -0.17 -0.04 7.22 6.46 2zqbB1 TRP 83 HE1 -0.21 0.00 -0.05 -0.04 10.20 9.89 2zqbB1 TRP 83 HE3 -0.82 -0.01 -0.08 -0.04 7.59 6.64 2zqbB1 TRP 83 HZ2 -0.05 0.00 -0.04 -0.04 7.44 7.31 2zqbB1 TRP 83 HZ3 -0.19 0.07 0.01 -0.04 7.13 6.98 2zqbB1 TRP 83 HH2 0.14 -0.05 -0.03 -0.04 7.19 7.20 2zqbB1 ILE 84 H -0.53 0.48 0.12 -0.55 8.25 7.76 2zqbB1 ILE 84 HA -0.20 -0.02 0.21 -0.75 4.18 3.43 2zqbB1 ILE 84 HB -0.14 0.15 0.16 -0.04 1.89 2.02 2zqbB1 ILE 84 HG12 0.47 -0.03 -0.02 -0.04 1.49 1.87 2zqbB1 ILE 84 HG13 -0.10 -0.09 0.01 -0.04 1.21 0.99 2zqbB1 ILE 84 HG23 0.09 0.01 -0.21 -0.04 0.93 0.79 2zqbB1 ILE 84 HD13 0.36 0.01 -0.23 -0.04 0.88 0.99 2zqbB1 HIS 85 H -0.34 0.21 -0.23 -0.55 8.41 7.50 2zqbB1 HIS 85 HA -0.16 0.08 0.33 -0.75 4.63 4.13 2zqbB1 HIS 85 HB2 -0.10 0.02 0.05 -0.04 3.26 3.19 2zqbB1 HIS 85 HB3 -0.10 0.05 0.05 -0.04 3.20 3.16 2zqbB1 HIS 85 HD2 -0.15 0.09 -0.07 -0.04 6.97 6.80 2zqbB1 HIS 85 HE1 -0.11 -0.03 0.01 -0.04 7.75 7.58 2zqbB1 GLY 86 H -0.84 0.23 -0.24 -0.55 8.43 7.04 2zqbB1 GLY 86 HA2 -0.13 0.05 0.33 -0.51 4.01 3.75 2zqbB1 GLY 86 HA3 -0.35 0.08 0.27 -0.51 4.01 3.50 2zqbB1 TRP 87 H -0.40 0.37 -0.21 -0.55 7.97 7.18 2zqbB1 TRP 87 HA -0.28 0.06 0.33 -0.75 4.62 3.98 2zqbB1 TRP 87 HB2 -0.55 0.09 0.09 -0.04 3.23 2.81 2zqbB1 TRP 87 HB3 -0.39 -0.09 -0.05 -0.04 3.23 2.65 2zqbB1 TRP 87 HD1 -0.20 0.05 -0.14 -0.04 7.22 6.89 2zqbB1 TRP 87 HE1 -0.31 -0.02 -0.06 -0.04 10.20 9.77 2zqbB1 TRP 87 HE3 -0.28 0.02 -0.12 -0.04 7.59 7.17 2zqbB1 TRP 87 HZ2 -0.86 -0.02 -0.04 -0.04 7.44 6.49 2zqbB1 TRP 87 HZ3 -2.63 -0.02 -0.06 -0.04 7.13 4.38 2zqbB1 TRP 87 HH2 -0.79 -0.01 -0.05 -0.04 7.19 6.29 2zqbB1 LYS 88 H -0.54 0.69 -0.02 -0.55 8.42 8.00 2zqbB1 LYS 88 HA -1.29 -0.03 0.44 -0.75 4.32 2.68 2zqbB1 LYS 88 HB2 -0.55 0.02 0.10 -0.04 1.87 1.41 2zqbB1 LYS 88 HB3 -0.23 0.10 0.08 -0.04 1.79 1.70 2zqbB1 LYS 88 HG2 -0.06 0.02 -0.08 -0.04 1.46 1.29 2zqbB1 LYS 88 HG3 -0.14 -0.04 0.05 -0.04 1.46 1.28 2zqbB1 LYS 88 HD2 0.19 0.01 -0.03 -0.04 1.69 1.82 2zqbB1 LYS 88 HD3 0.32 -0.04 -0.03 -0.04 1.68 1.89 2zqbB1 LYS 88 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2zqbB1 LYS 88 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 2zqbB1 LYS 89 H -0.18 0.49 -0.25 -0.55 8.42 7.93 2zqbB1 LYS 89 HA -0.07 0.02 0.42 -0.75 4.32 3.94 2zqbB1 LYS 89 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.88 2zqbB1 LYS 89 HB3 -0.06 0.11 0.19 -0.04 1.79 1.99 2zqbB1 LYS 89 HG2 -0.03 0.02 -0.13 -0.04 1.46 1.28 2zqbB1 LYS 89 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.43 2zqbB1 LYS 89 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2zqbB1 LYS 89 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 2zqbB1 LYS 89 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2zqbB1 LYS 89 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2zqbB1 ASN 90 H -0.09 0.36 -0.25 -0.55 8.53 8.00 2zqbB1 ASN 90 HA -0.02 0.06 0.55 -0.75 4.76 4.60 2zqbB1 ASN 90 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 2zqbB1 ASN 90 HB3 0.00 0.17 0.23 -0.04 2.79 3.15 2zqbB1 ASN 90 HD21 -0.00 -0.08 -0.01 -0.04 7.03 6.90 2zqbB1 ASN 90 HD22 -0.00 0.04 0.04 -0.04 7.74 7.78 2zqbB1 GLY 91 H -0.06 0.38 -0.55 -0.55 8.43 7.66 2zqbB1 GLY 91 HA2 0.06 0.03 0.30 -0.51 4.01 3.88 2zqbB1 GLY 91 HA3 0.07 -0.02 0.45 -0.51 4.01 4.01 2zqbB1 TRP 92 H -0.25 0.63 -0.08 -0.55 7.97 7.71 2zqbB1 TRP 92 HA 0.00 -0.10 0.21 -0.75 4.62 3.98 2zqbB1 TRP 92 HB2 0.01 0.15 -0.36 -0.04 3.23 2.99 2zqbB1 TRP 92 HB3 -0.02 -0.12 0.13 -0.04 3.23 3.17 2zqbB1 TRP 92 HD1 0.05 0.04 -0.15 -0.04 7.22 7.12 2zqbB1 TRP 92 HE1 0.08 0.03 -0.03 -0.04 10.20 10.24 2zqbB1 TRP 92 HE3 0.01 -0.04 -0.07 -0.04 7.59 7.45 2zqbB1 TRP 92 HZ2 0.14 0.04 -0.05 -0.04 7.44 7.53 2zqbB1 TRP 92 HZ3 0.38 -0.07 -0.12 -0.04 7.13 7.27 2zqbB1 TRP 92 HH2 0.28 0.01 -0.13 -0.04 7.19 7.30 2zqbB1 MET 93 H 0.02 0.38 -0.28 -0.55 8.47 8.04 2zqbB1 MET 93 HA -0.05 -0.33 0.17 -0.75 4.52 3.55 2zqbB1 MET 93 HB2 -0.01 0.05 -0.25 -0.04 2.15 1.90 2zqbB1 MET 93 HB3 0.03 0.05 0.21 -0.04 2.03 2.28 2zqbB1 MET 93 HG2 0.04 0.25 -0.08 -0.04 2.63 2.80 2zqbB1 MET 93 HG3 0.01 -0.01 -0.09 -0.04 2.56 2.43 2zqbB1 MET 93 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 2zqbB1 THR 94 H -0.08 0.32 0.02 -0.55 8.28 7.99 2zqbB1 THR 94 HA -0.02 0.01 0.31 -0.75 4.39 3.94 2zqbB1 THR 94 HB -0.03 -0.05 0.10 -0.04 4.32 4.30 2zqbB1 THR 94 HG23 -0.08 0.12 -0.17 -0.04 1.22 1.04 2zqbB1 SER 95 H -0.01 0.04 0.07 -0.55 8.46 8.02 2zqbB1 SER 95 HA 0.00 0.39 0.46 -0.75 4.49 4.59 2zqbB1 SER 95 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 2zqbB1 SER 95 HB3 0.00 0.08 -0.02 -0.04 3.93 3.96 2zqbB1 ASN 96 H -0.01 -0.05 -0.14 -0.55 8.53 7.79 2zqbB1 ASN 96 HA -0.00 0.18 0.08 -0.75 4.76 4.26 2zqbB1 ASN 96 HB2 -0.00 0.06 0.13 -0.04 2.88 3.03 2zqbB1 ASN 96 HB3 -0.01 -0.06 0.17 -0.04 2.79 2.86 2zqbB1 ASN 96 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 2zqbB1 ASN 96 HD22 -0.00 -0.05 0.17 -0.04 7.74 7.82 2zqbB1 GLY 97 H -0.01 0.33 -0.35 -0.55 8.43 7.86 2zqbB1 GLY 97 HA2 0.00 0.11 0.14 -0.51 4.01 3.76 2zqbB1 GLY 97 HA3 -0.00 0.08 -0.20 -0.51 4.01 3.38 2zqbB1 THR 98 H -0.01 0.19 -0.02 -0.55 8.28 7.89 2zqbB1 THR 98 HA -0.02 0.14 0.62 -0.75 4.39 4.37 2zqbB1 THR 98 HB -0.03 0.08 0.04 -0.04 4.32 4.36 2zqbB1 THR 98 HG23 -0.02 0.03 0.06 -0.04 1.22 1.25 2zqbB1 PRO 99 HA -0.03 0.20 0.62 -0.51 4.44 4.72 2zqbB1 PRO 99 HB2 -0.03 -0.02 0.06 -0.04 2.28 2.24 2zqbB1 PRO 99 HB3 -0.01 0.12 0.17 -0.04 2.02 2.26 2zqbB1 PRO 99 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.05 2zqbB1 PRO 99 HG3 -0.01 0.14 0.13 -0.04 2.03 2.25 2zqbB1 PRO 99 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 2zqbB1 PRO 99 HD3 -0.02 0.11 0.28 -0.04 3.65 3.98 2zqbB1 VAL 100 H -0.15 0.26 -0.09 -0.55 8.24 7.71 2zqbB1 VAL 100 HA -0.35 -0.00 0.44 -0.75 4.13 3.47 2zqbB1 VAL 100 HB -1.38 0.00 0.04 -0.04 2.12 0.74 2zqbB1 VAL 100 HG13 -0.88 0.01 -0.19 -0.04 0.97 -0.12 2zqbB1 VAL 100 HG23 -0.40 0.02 -0.13 -0.04 0.95 0.40 2zqbB1 LYS 101 H -0.23 0.08 0.13 -0.55 8.42 7.85 2zqbB1 LYS 101 HA -0.02 0.09 0.60 -0.75 4.32 4.24 2zqbB1 LYS 101 HB2 -0.05 0.04 0.15 -0.04 1.87 1.96 2zqbB1 LYS 101 HB3 0.06 -0.02 0.01 -0.04 1.79 1.81 2zqbB1 LYS 101 HG2 0.06 -0.04 -0.03 -0.04 1.46 1.41 2zqbB1 LYS 101 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 2zqbB1 LYS 101 HD2 0.02 0.01 0.00 -0.04 1.69 1.69 2zqbB1 LYS 101 HD3 0.07 -0.05 -0.05 -0.04 1.68 1.62 2zqbB1 LYS 101 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2zqbB1 LYS 101 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2zqbB1 ASN 102 H 0.04 0.22 0.17 -0.55 8.53 8.41 2zqbB1 ASN 102 HA 0.02 0.07 0.32 -0.75 4.76 4.42 2zqbB1 ASN 102 HB2 0.27 0.18 -0.23 -0.04 2.88 3.05 2zqbB1 ASN 102 HB3 -0.06 -0.07 0.13 -0.04 2.79 2.75 2zqbB1 ASN 102 HD21 -0.02 -0.05 -0.12 -0.04 7.03 6.81 2zqbB1 ASN 102 HD22 0.30 0.04 -0.19 -0.04 7.74 7.85 2zqbB1 VAL 103 H 0.01 0.38 -0.29 -0.55 8.24 7.79 2zqbB1 VAL 103 HA 0.14 0.03 0.16 -0.75 4.13 3.71 2zqbB1 VAL 103 HB -0.04 0.15 -0.04 -0.04 2.12 2.14 2zqbB1 VAL 103 HG13 -0.04 0.00 -0.01 -0.04 0.97 0.89 2zqbB1 VAL 103 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.79 2zqbB1 ASP 104 H -0.04 0.09 -0.21 -0.55 8.40 7.69 2zqbB1 ASP 104 HA -0.11 0.14 0.52 -0.75 4.63 4.42 2zqbB1 ASP 104 HB2 -0.06 0.06 0.02 -0.04 2.71 2.70 2zqbB1 ASP 104 HB3 -0.05 0.06 0.06 -0.04 2.70 2.73 2zqbB1 LEU 105 H -0.09 0.25 -0.32 -0.55 8.37 7.65 2zqbB1 LEU 105 HA -0.12 0.11 0.60 -0.75 4.35 4.19 2zqbB1 LEU 105 HB2 -0.31 0.16 0.11 -0.04 1.64 1.56 2zqbB1 LEU 105 HB3 -0.31 0.00 -0.13 -0.04 1.64 1.17 2zqbB1 LEU 105 HG -0.13 -0.09 -0.06 -0.04 1.64 1.33 2zqbB1 LEU 105 HD13 -0.18 -0.01 -0.03 -0.04 0.93 0.68 2zqbB1 LEU 105 HD23 -0.13 0.01 -0.15 -0.04 0.89 0.59 2zqbB1 TRP 106 H -0.04 0.47 0.05 -0.55 7.97 7.90 2zqbB1 TRP 106 HA 0.14 0.00 0.45 -0.75 4.62 4.46 2zqbB1 TRP 106 HB2 0.14 0.04 0.04 -0.04 3.23 3.41 2zqbB1 TRP 106 HB3 0.60 -0.01 -0.01 -0.04 3.23 3.77 2zqbB1 TRP 106 HD1 -0.05 0.11 -0.24 -0.04 7.22 7.00 2zqbB1 TRP 106 HE1 0.19 -0.01 -0.10 -0.04 10.20 10.24 2zqbB1 TRP 106 HE3 0.27 0.00 -0.03 -0.04 7.59 7.79 2zqbB1 TRP 106 HZ2 -0.77 -0.00 -0.06 -0.04 7.44 6.57 2zqbB1 TRP 106 HZ3 0.00 0.03 -0.04 -0.04 7.13 7.08 2zqbB1 TRP 106 HH2 -0.21 0.11 0.17 -0.04 7.19 7.22 2zqbB1 LYS 107 H -0.28 0.72 -0.20 -0.55 8.42 8.10 2zqbB1 LYS 107 HA -0.79 -0.00 0.40 -0.75 4.32 3.17 2zqbB1 LYS 107 HB2 -0.33 0.08 0.06 -0.04 1.87 1.63 2zqbB1 LYS 107 HB3 -0.38 -0.01 -0.05 -0.04 1.79 1.30 2zqbB1 LYS 107 HG2 -2.01 -0.05 -0.01 -0.04 1.46 -0.64 2zqbB1 LYS 107 HG3 -0.89 0.11 0.02 -0.04 1.46 0.67 2zqbB1 LYS 107 HD2 -0.33 -0.03 -0.08 -0.04 1.69 1.21 2zqbB1 LYS 107 HD3 -0.35 -0.01 -0.04 -0.04 1.68 1.24 2zqbB1 LYS 107 HE2 -0.38 -0.00 -0.05 -0.04 2.99 2.51 2zqbB1 LYS 107 HE3 -0.84 -0.00 -0.06 -0.04 2.99 2.04 2zqbB1 ARG 108 H -0.10 0.32 -0.23 -0.55 8.46 7.89 2zqbB1 ARG 108 HA -0.02 0.07 0.55 -0.75 4.34 4.18 2zqbB1 ARG 108 HB2 -0.05 0.04 0.11 -0.04 1.90 1.96 2zqbB1 ARG 108 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 2zqbB1 ARG 108 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 2zqbB1 ARG 108 HG3 -0.07 0.07 0.09 -0.04 1.67 1.71 2zqbB1 ARG 108 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 2zqbB1 ARG 108 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2zqbB1 LEU 109 H 0.06 0.46 -0.23 -0.55 8.37 8.11 2zqbB1 LEU 109 HA 0.12 0.05 0.43 -0.75 4.35 4.20 2zqbB1 LEU 109 HB2 0.04 -0.01 0.00 -0.04 1.64 1.64 2zqbB1 LEU 109 HB3 0.26 0.00 0.12 -0.04 1.64 1.98 2zqbB1 LEU 109 HG 0.32 0.02 -0.27 -0.04 1.64 1.67 2zqbB1 LEU 109 HD13 0.29 0.00 -0.12 -0.04 0.93 1.06 2zqbB1 LEU 109 HD23 0.28 -0.02 -0.10 -0.04 0.89 1.01 2zqbB1 ASP 110 H 0.30 0.87 0.06 -0.55 8.40 9.08 2zqbB1 ASP 110 HA 0.32 -0.01 0.48 -0.75 4.63 4.67 2zqbB1 ASP 110 HB2 0.67 -0.08 0.07 -0.04 2.71 3.34 2zqbB1 ASP 110 HB3 0.41 0.09 0.15 -0.04 2.70 3.32 2zqbB1 LYS 111 H 0.12 0.67 -0.18 -0.55 8.42 8.48 2zqbB1 LYS 111 HA 0.12 -0.01 0.28 -0.75 4.32 3.96 2zqbB1 LYS 111 HB2 0.04 0.04 0.11 -0.04 1.87 2.03 2zqbB1 LYS 111 HB3 0.04 0.06 0.09 -0.04 1.79 1.94 2zqbB1 LYS 111 HG2 0.05 0.01 -0.01 -0.04 1.46 1.47 2zqbB1 LYS 111 HG3 0.05 -0.04 0.03 -0.04 1.46 1.46 2zqbB1 LYS 111 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2zqbB1 LYS 111 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2zqbB1 LYS 111 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2zqbB1 LYS 111 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2zqbB1 ALA 112 H 0.13 0.32 -0.49 -0.55 8.40 7.81 2zqbB1 ALA 112 HA 0.11 0.12 0.54 -0.75 4.34 4.35 2zqbB1 ALA 112 HB3 0.10 -0.00 0.01 -0.04 1.41 1.48 2zqbB1 ALA 113 H 0.19 0.51 -0.07 -0.55 8.40 8.48 2zqbB1 ALA 113 HA 0.19 0.05 0.48 -0.75 4.34 4.30 2zqbB1 ALA 113 HB3 0.30 -0.01 0.07 -0.04 1.41 1.73 2zqbB1 GLN 114 H 0.14 0.38 -0.16 -0.55 8.47 8.28 2zqbB1 GLN 114 HA 0.09 0.02 0.48 -0.75 4.36 4.19 2zqbB1 GLN 114 HB2 0.07 0.13 -0.01 -0.04 2.15 2.30 2zqbB1 GLN 114 HB3 0.07 -0.06 0.01 -0.04 2.02 1.99 2zqbB1 GLN 114 HG2 0.15 0.07 0.10 -0.04 2.40 2.68 2zqbB1 GLN 114 HG3 0.13 -0.03 -0.04 -0.04 2.39 2.42 2zqbB1 GLN 114 HE21 0.10 -0.05 -0.01 -0.04 6.97 6.96 2zqbB1 GLN 114 HE22 0.13 0.01 -0.01 -0.04 7.69 7.78 2zqbB1 LEU 115 H 0.05 0.18 -0.48 -0.55 8.37 7.57 2zqbB1 LEU 115 HA -0.09 0.02 0.38 -0.75 4.35 3.90 2zqbB1 LEU 115 HB2 -0.06 0.15 0.05 -0.04 1.64 1.73 2zqbB1 LEU 115 HB3 -0.27 -0.05 0.07 -0.04 1.64 1.34 2zqbB1 LEU 115 HG 0.00 0.07 0.04 -0.04 1.64 1.71 2zqbB1 LEU 115 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2zqbB1 LEU 115 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 2zqbB1 HIS 116 H 0.05 0.34 -0.77 -0.55 8.41 7.48 2zqbB1 HIS 116 HA -0.03 0.13 1.09 -0.75 4.63 5.07 2zqbB1 HIS 116 HB2 -0.04 0.01 -0.04 -0.04 3.26 3.15 2zqbB1 HIS 116 HB3 -0.08 -0.03 0.04 -0.04 3.20 3.09 2zqbB1 HIS 116 HD2 -0.06 -0.30 0.17 -0.04 6.97 6.74 2zqbB1 HIS 116 HE1 -0.02 0.10 -0.09 -0.04 7.75 7.70 2zqbB1 GLN 117 H 0.06 0.58 0.33 -0.55 8.47 8.89 2zqbB1 GLN 117 HA 0.01 0.19 1.11 -0.75 4.36 4.92 2zqbB1 GLN 117 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 2zqbB1 GLN 117 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 2zqbB1 GLN 117 HG2 -0.05 -0.12 0.09 -0.04 2.40 2.28 2zqbB1 GLN 117 HG3 -0.04 0.01 -0.27 -0.04 2.39 2.06 2zqbB1 GLN 117 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.86 2zqbB1 GLN 117 HE22 -0.04 -0.03 -0.06 -0.04 7.69 7.53 2zqbB1 ILE 118 H -0.02 0.21 0.14 -0.55 8.25 8.04 2zqbB1 ILE 118 HA -0.24 0.24 0.93 -0.75 4.18 4.36 2zqbB1 ILE 118 HB -0.10 -0.01 0.06 -0.04 1.89 1.80 2zqbB1 ILE 118 HG12 -0.21 0.02 -0.34 -0.04 1.49 0.92 2zqbB1 ILE 118 HG13 -0.02 0.14 -0.31 -0.04 1.21 0.98 2zqbB1 ILE 118 HG23 -1.12 -0.04 -0.29 -0.04 0.93 -0.57 2zqbB1 ILE 118 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 2zqbB1 ASP 119 H -0.24 0.61 0.34 -0.55 8.40 8.56 2zqbB1 ASP 119 HA -0.06 0.10 0.83 -0.75 4.63 4.75 2zqbB1 ASP 119 HB2 -0.07 0.02 0.12 -0.04 2.71 2.74 2zqbB1 ASP 119 HB3 -0.14 0.07 0.24 -0.04 2.70 2.83 2zqbB1 TRP 120 H 0.12 0.18 0.05 -0.55 7.97 7.78 2zqbB1 TRP 120 HA -0.43 0.23 0.84 -0.75 4.62 4.51 2zqbB1 TRP 120 HB2 -0.34 -0.04 0.09 -0.04 3.23 2.90 2zqbB1 TRP 120 HB3 -1.45 0.00 -0.03 -0.04 3.23 1.70 2zqbB1 TRP 120 HD1 0.00 0.05 0.00 -0.04 7.22 7.23 2zqbB1 TRP 120 HE1 0.07 0.07 -0.05 -0.04 10.20 10.24 2zqbB1 TRP 120 HE3 -0.65 0.07 -0.07 -0.04 7.59 6.90 2zqbB1 TRP 120 HZ2 0.10 0.05 -0.09 -0.04 7.44 7.46 2zqbB1 TRP 120 HZ3 0.07 -0.04 -0.13 -0.04 7.13 6.98 2zqbB1 TRP 120 HH2 0.09 -0.00 -0.12 -0.04 7.19 7.12 2zqbB1 ARG 121 H -0.35 0.57 0.17 -0.55 8.46 8.31 2zqbB1 ARG 121 HA -0.23 0.14 0.78 -0.75 4.34 4.28 2zqbB1 ARG 121 HB2 -0.15 -0.09 0.02 -0.04 1.90 1.64 2zqbB1 ARG 121 HB3 -0.07 0.01 -0.02 -0.04 1.80 1.68 2zqbB1 ARG 121 HG2 -0.19 0.02 -0.28 -0.04 1.67 1.18 2zqbB1 ARG 121 HG3 -0.10 -0.02 -0.11 -0.04 1.67 1.41 2zqbB1 ARG 121 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.10 2zqbB1 ARG 121 HD3 -0.09 0.15 -0.10 -0.04 3.22 3.14 2zqbB1 TRP 122 H -0.02 0.22 0.09 -0.55 7.97 7.71 2zqbB1 TRP 122 HA 0.09 0.26 1.15 -0.75 4.62 5.37 2zqbB1 TRP 122 HB2 0.03 -0.00 0.09 -0.04 3.23 3.30 2zqbB1 TRP 122 HB3 0.03 -0.03 0.07 -0.04 3.23 3.27 2zqbB1 TRP 122 HD1 0.02 0.03 -0.00 -0.04 7.22 7.22 2zqbB1 TRP 122 HE1 -0.05 0.07 -0.04 -0.04 10.20 10.14 2zqbB1 TRP 122 HE3 0.09 0.43 0.21 -0.04 7.59 8.27 2zqbB1 TRP 122 HZ2 -0.69 0.06 -0.03 -0.04 7.44 6.74 2zqbB1 TRP 122 HZ3 0.08 -0.03 -0.05 -0.04 7.13 7.08 2zqbB1 TRP 122 HH2 -0.77 0.03 -0.22 -0.04 7.19 6.20 2zqbB1 VAL 123 H 0.29 0.37 0.08 -0.55 8.24 8.43 2zqbB1 VAL 123 HA 0.13 0.20 0.79 -0.75 4.13 4.50 2zqbB1 VAL 123 HB 0.13 -0.06 -0.17 -0.04 2.12 1.98 2zqbB1 VAL 123 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 2zqbB1 VAL 123 HG23 0.08 0.01 -0.37 -0.04 0.95 0.63 2zqbB1 LYS 124 H 0.09 0.26 0.15 -0.55 8.42 8.36 2zqbB1 LYS 124 HA 0.08 0.09 0.86 -0.75 4.32 4.60 2zqbB1 LYS 124 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 2zqbB1 LYS 124 HB3 0.06 0.02 -0.01 -0.04 1.79 1.83 2zqbB1 LYS 124 HG2 0.06 0.00 0.12 -0.04 1.46 1.61 2zqbB1 LYS 124 HG3 0.05 0.02 0.18 -0.04 1.46 1.67 2zqbB1 LYS 124 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 2zqbB1 LYS 124 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 2zqbB1 LYS 124 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2zqbB1 LYS 124 HE3 0.04 0.03 0.02 -0.04 2.99 3.03 2zqbB1 GLY 125 H 0.05 0.16 0.09 -0.55 8.43 8.19 2zqbB1 GLY 125 HA2 0.05 0.20 -0.14 -0.51 4.01 3.61 2zqbB1 GLY 125 HA3 0.06 0.05 -0.01 -0.51 4.01 3.60 2zqbB1 ALA 130 HA -0.03 0.06 0.24 -0.75 4.34 3.85 2zqbB1 ALA 130 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 2zqbB1 GLU 131 H -0.28 0.22 0.11 -0.55 8.60 8.10 2zqbB1 GLU 131 HA -0.24 0.10 0.56 -0.75 4.29 3.96 2zqbB1 GLU 131 HB2 -1.77 0.03 0.05 -0.04 2.09 0.36 2zqbB1 GLU 131 HB3 -0.81 0.02 0.07 -0.04 1.99 1.23 2zqbB1 GLU 131 HG2 -0.55 0.07 -0.00 -0.04 2.34 1.82 2zqbB1 GLU 131 HG3 -0.33 0.00 0.02 -0.04 2.34 1.99 2zqbB1 ASN 132 H -0.07 0.22 -0.25 -0.55 8.53 7.89 2zqbB1 ASN 132 HA 0.11 0.10 0.42 -0.75 4.76 4.63 2zqbB1 ASN 132 HB2 0.09 0.06 -0.26 -0.04 2.88 2.74 2zqbB1 ASN 132 HB3 0.10 0.04 -0.30 -0.04 2.79 2.60 2zqbB1 ASN 132 HD21 0.20 0.04 0.07 -0.04 7.03 7.30 2zqbB1 ASN 132 HD22 0.16 0.03 0.04 -0.04 7.74 7.93 2zqbB1 GLU 133 H 0.00 0.21 -0.18 -0.55 8.60 8.09 2zqbB1 GLU 133 HA 0.08 0.06 0.53 -0.75 4.29 4.20 2zqbB1 GLU 133 HB2 -0.00 0.24 0.13 -0.04 2.09 2.42 2zqbB1 GLU 133 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 2zqbB1 GLU 133 HG2 0.02 -0.07 0.10 -0.04 2.34 2.35 2zqbB1 GLU 133 HG3 -0.00 0.03 0.10 -0.04 2.34 2.43 2zqbB1 ARG 134 H -0.02 0.36 -0.35 -0.55 8.46 7.89 2zqbB1 ARG 134 HA 0.00 0.03 0.24 -0.75 4.34 3.86 2zqbB1 ARG 134 HB2 -0.04 0.02 0.07 -0.04 1.90 1.91 2zqbB1 ARG 134 HB3 -0.05 0.08 0.15 -0.04 1.80 1.94 2zqbB1 ARG 134 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 2zqbB1 ARG 134 HG3 -0.01 -0.03 -0.16 -0.04 1.67 1.43 2zqbB1 ARG 134 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2zqbB1 ARG 134 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.14 2zqbB1 CYS 135 H 0.03 0.56 -0.17 -0.55 8.50 8.36 2zqbB1 CYS 135 HA 0.06 -0.04 0.15 -0.75 4.58 4.01 2zqbB1 CYS 135 HB2 0.13 0.14 -0.09 -0.04 2.97 3.11 2zqbB1 CYS 135 HB3 0.13 0.01 -0.38 -0.04 2.97 2.70 2zqbB1 HIS 136 H 0.16 0.62 -0.28 -0.55 8.41 8.36 2zqbB1 HIS 136 HA 0.05 -0.03 0.48 -0.75 4.63 4.37 2zqbB1 HIS 136 HB2 0.05 0.01 0.12 -0.04 3.26 3.40 2zqbB1 HIS 136 HB3 0.03 0.10 0.12 -0.04 3.20 3.40 2zqbB1 HIS 136 HD2 0.05 0.03 0.05 -0.04 6.97 7.05 2zqbB1 HIS 136 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 2zqbB1 GLN 137 H 0.04 0.67 -0.10 -0.55 8.47 8.53 2zqbB1 GLN 137 HA -0.09 -0.04 0.45 -0.75 4.36 3.93 2zqbB1 GLN 137 HB2 0.00 0.08 0.20 -0.04 2.15 2.40 2zqbB1 GLN 137 HB3 -0.02 -0.04 -0.05 -0.04 2.02 1.88 2zqbB1 GLN 137 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 2zqbB1 GLN 137 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 2zqbB1 GLN 137 HE21 0.04 -0.04 -0.06 -0.04 6.97 6.87 2zqbB1 GLN 137 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.63 2zqbB1 LEU 138 H -0.02 0.64 -0.10 -0.55 8.37 8.35 2zqbB1 LEU 138 HA -0.05 -0.01 0.42 -0.75 4.35 3.96 2zqbB1 LEU 138 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 2zqbB1 LEU 138 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 2zqbB1 LEU 138 HG -0.01 0.04 -0.06 -0.04 1.64 1.58 2zqbB1 LEU 138 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 2zqbB1 LEU 138 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2zqbB1 ALA 139 H -0.05 0.54 -0.25 -0.55 8.40 8.10 2zqbB1 ALA 139 HA -0.06 0.12 -0.07 -0.75 4.34 3.58 2zqbB1 ALA 139 HB3 0.02 0.05 -0.25 -0.04 1.41 1.19 2zqbB1 ARG 140 H -0.22 0.49 -0.21 -0.55 8.46 7.96 2zqbB1 ARG 140 HA -0.09 -0.01 0.33 -0.75 4.34 3.82 2zqbB1 ARG 140 HB2 -0.43 0.16 0.11 -0.04 1.90 1.70 2zqbB1 ARG 140 HB3 -0.15 0.02 0.01 -0.04 1.80 1.65 2zqbB1 ARG 140 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 2zqbB1 ARG 140 HG3 -0.09 0.00 -0.02 -0.04 1.67 1.52 2zqbB1 ARG 140 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 2zqbB1 ARG 140 HD3 -0.03 0.00 -0.08 -0.04 3.22 3.07 2zqbB1 ALA 141 H -0.09 0.49 -0.11 -0.55 8.40 8.15 2zqbB1 ALA 141 HA -0.05 -0.01 0.41 -0.75 4.34 3.95 2zqbB1 ALA 141 HB3 -0.05 0.01 0.01 -0.04 1.41 1.35 2zqbB1 ALA 142 H -0.08 0.61 -0.29 -0.55 8.40 8.10 2zqbB1 ALA 142 HA -0.08 0.00 0.25 -0.75 4.34 3.76 2zqbB1 ALA 142 HB3 -0.14 -0.03 -0.08 -0.04 1.41 1.12 2zqbB1 ALA 143 H -0.04 0.60 -0.23 -0.55 8.40 8.18 2zqbB1 ALA 143 HA 0.00 0.07 0.17 -0.75 4.34 3.82 2zqbB1 ALA 143 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.26 2zqbB1 GLU 144 H -0.03 0.39 -0.40 -0.55 8.60 8.02 2zqbB1 GLU 144 HA -0.01 0.10 0.57 -0.75 4.29 4.20 2zqbB1 GLU 144 HB2 -0.03 0.05 0.06 -0.04 2.09 2.14 2zqbB1 GLU 144 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.96 2zqbB1 GLU 144 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.22 2zqbB1 GLU 144 HG3 -0.02 0.04 -0.15 -0.04 2.34 2.17 2zqbB1 ALA 145 H -0.03 0.53 -0.42 -0.55 8.40 7.94 2zqbB1 ALA 145 HA -0.02 0.08 0.31 -0.75 4.34 3.95 2zqbB1 ALA 145 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 2zqbB1 ASN 146 H -0.02 0.19 -0.83 -0.55 8.53 7.33 2zqbB1 ASN 146 HA -0.01 0.04 0.23 -0.75 4.76 4.27 2zqbB1 ASN 146 HB2 -0.02 0.10 -0.23 -0.04 2.88 2.69 2zqbB1 ASN 146 HB3 -0.01 -0.06 0.13 -0.04 2.79 2.81 2zqbB1 ASN 146 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.93 2zqbB1 ASN 146 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.55 2zqbB1 PRO 147 HA -0.06 0.04 0.21 -0.51 4.44 4.13 2zqbB1 PRO 147 HB2 -0.08 -0.11 -0.58 -0.04 2.28 1.47 2zqbB1 PRO 147 HB3 -0.08 0.04 -0.15 -0.04 2.02 1.79 2zqbB1 PRO 147 HG2 0.01 -0.02 -0.33 -0.04 2.03 1.65 2zqbB1 PRO 147 HG3 0.01 0.14 -0.13 -0.04 2.03 2.01 2zqbB1 PRO 147 HD2 -0.01 0.11 0.03 -0.04 3.68 3.78 2zqbB1 PRO 147 HD3 -0.03 0.21 -0.17 -0.04 3.65 3.62 2zqbB1 THR 148 H -0.06 0.07 0.21 -0.55 8.28 7.95 2zqbB1 THR 148 HA -0.01 0.20 0.70 -0.75 4.39 4.53 2zqbB1 THR 148 HB -0.02 -0.04 0.08 -0.04 4.32 4.30 2zqbB1 THR 148 HG23 -0.02 0.05 -0.00 -0.04 1.22 1.21 2zqbB1 GLN 149 H -0.11 0.04 0.04 -0.55 8.47 7.90 2zqbB1 GLN 149 HA -0.06 0.03 0.36 -0.75 4.36 3.94 2zqbB1 GLN 149 HB2 -0.24 -0.01 0.18 -0.04 2.15 2.05 2zqbB1 GLN 149 HB3 -0.48 0.19 0.21 -0.04 2.02 1.90 2zqbB1 GLN 149 HG2 -0.10 0.05 -0.12 -0.04 2.40 2.19 2zqbB1 GLN 149 HG3 -0.11 -0.02 0.10 -0.04 2.39 2.31 2zqbB1 GLN 149 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2zqbB1 GLN 149 HE22 0.02 0.02 0.00 -0.04 7.69 7.70 2zqbB1 ILE 150 H 0.03 0.14 0.21 -0.55 8.25 8.09 2zqbB1 ILE 150 HA 0.16 0.16 1.24 -0.75 4.18 5.00 2zqbB1 ILE 150 HB 0.07 0.07 0.09 -0.04 1.89 2.09 2zqbB1 ILE 150 HG12 0.11 0.02 -0.40 -0.04 1.49 1.18 2zqbB1 ILE 150 HG13 0.07 0.02 -0.05 -0.04 1.21 1.21 2zqbB1 ILE 150 HG23 0.04 0.02 0.08 -0.04 0.93 1.03 2zqbB1 ILE 150 HD13 0.06 -0.00 -0.19 -0.04 0.88 0.71 2zqbB1 ASP 151 H 0.23 0.23 0.09 -0.55 8.40 8.41 2zqbB1 ASP 151 HA 0.14 0.08 0.61 -0.75 4.63 4.70 2zqbB1 ASP 151 HB2 -0.14 0.04 0.06 -0.04 2.71 2.64 2zqbB1 ASP 151 HB3 -0.00 0.12 0.27 -0.04 2.70 3.04 2zqbB1 THR 152 H 0.09 0.25 0.11 -0.55 8.28 8.18 2zqbB1 THR 152 HA 0.05 0.08 0.13 -0.75 4.39 3.91 2zqbB1 THR 152 HB 0.04 0.04 0.07 -0.04 4.32 4.43 2zqbB1 THR 152 HG23 0.05 0.02 0.08 -0.04 1.22 1.34 2zqbB1 GLY 153 H -0.00 -0.04 -0.39 -0.55 8.43 7.45 2zqbB1 GLY 153 HA2 0.03 0.14 0.71 -0.51 4.01 4.38 2zqbB1 GLY 153 HA3 -0.00 -0.09 0.23 -0.51 4.01 3.63 2zqbB1 TYR 154 H 0.05 0.32 -0.13 -0.55 8.29 7.98 2zqbB1 TYR 154 HA -0.01 0.11 0.02 -0.75 4.56 3.93 2zqbB1 TYR 154 HB2 -0.01 0.03 -0.26 -0.04 3.06 2.77 2zqbB1 TYR 154 HB3 -0.02 0.46 0.05 -0.04 2.98 3.44 2zqbB1 TYR 154 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 2zqbB1 TYR 154 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.80