============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 14 0.900 19.648 25.056 -5.454 -99.200 -91.000 PHE 23 1.000 15.203 21.034 -8.321 -99.200 -91.000 HIS 30 0.900 17.763 11.230 -5.740 -99.200 -91.000 TYR 31 0.840 18.830 15.765 -6.200 -99.200 -91.000 TYR 35 0.840 19.950 18.335 4.322 -99.200 -91.000 TYR 42 0.840 20.693 6.819 8.428 -99.200 -91.000 HIS 48 0.900 11.131 3.758 12.510 -99.200 -91.000 TYR 51 0.840 15.670 10.929 16.562 -99.200 -91.000 PHE 66 1.000 11.289 12.814 8.810 -99.200 -91.000 TYR 75 0.840 4.315 12.456 1.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jzqB1 ASN 25 HA -0.00 0.02 0.12 -0.75 4.76 4.15 3jzqB1 ASN 25 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 3jzqB1 ASN 25 HB3 0.01 -0.11 0.19 -0.04 2.79 2.84 3jzqB1 ASN 25 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 3jzqB1 ASN 25 HD22 0.00 -0.05 0.04 -0.04 7.74 7.69 3jzqB1 GLN 26 H -0.01 0.17 0.06 -0.55 8.47 8.15 3jzqB1 GLN 26 HA 0.01 0.10 0.34 -0.75 4.36 4.07 3jzqB1 GLN 26 HB2 -0.03 0.01 0.05 -0.04 2.15 2.13 3jzqB1 GLN 26 HB3 -0.07 -0.02 -0.15 -0.04 2.02 1.75 3jzqB1 GLN 26 HG2 -0.05 -0.07 -0.31 -0.04 2.40 1.92 3jzqB1 GLN 26 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.13 3jzqB1 GLN 26 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.84 3jzqB1 GLN 26 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.53 3jzqB1 VAL 27 H 0.03 0.64 0.40 -0.55 8.24 8.76 3jzqB1 VAL 27 HA 0.00 0.13 0.89 -0.75 4.13 4.39 3jzqB1 VAL 27 HB 0.02 -0.02 -0.14 -0.04 2.12 1.94 3jzqB1 VAL 27 HG13 0.01 0.01 -0.30 -0.04 0.97 0.65 3jzqB1 VAL 27 HG23 0.06 0.03 -0.08 -0.04 0.95 0.92 3jzqB1 ARG 28 H 0.01 0.74 0.35 -0.55 8.46 9.01 3jzqB1 ARG 28 HA 0.03 0.37 1.07 -0.75 4.34 5.06 3jzqB1 ARG 28 HB2 0.00 -0.11 0.13 -0.04 1.90 1.88 3jzqB1 ARG 28 HB3 0.01 -0.05 0.15 -0.04 1.80 1.87 3jzqB1 ARG 28 HG2 0.00 0.20 0.08 -0.04 1.67 1.90 3jzqB1 ARG 28 HG3 0.00 -0.10 -0.01 -0.04 1.67 1.52 3jzqB1 ARG 28 HD2 0.01 -0.12 -0.18 -0.04 3.22 2.90 3jzqB1 ARG 28 HD3 0.03 0.25 -0.06 -0.04 3.22 3.40 3jzqB1 PRO 29 HA 0.02 0.28 0.79 -0.51 4.44 5.02 3jzqB1 PRO 29 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.13 3jzqB1 PRO 29 HB3 -0.01 -0.00 -0.00 -0.04 2.02 1.97 3jzqB1 PRO 29 HG2 0.17 0.01 -0.05 -0.04 2.03 2.12 3jzqB1 PRO 29 HG3 0.15 -0.01 -0.07 -0.04 2.03 2.05 3jzqB1 PRO 29 HD2 0.13 0.15 0.23 -0.04 3.68 4.15 3jzqB1 PRO 29 HD3 0.17 0.28 0.35 -0.04 3.65 4.41 3jzqB1 LYS 30 H -0.01 0.61 0.34 -0.55 8.42 8.81 3jzqB1 LYS 30 HA -0.00 0.08 0.48 -0.75 4.32 4.12 3jzqB1 LYS 30 HB2 -0.01 -0.04 0.17 -0.04 1.87 1.95 3jzqB1 LYS 30 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.83 3jzqB1 LYS 30 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 3jzqB1 LYS 30 HG3 -0.00 0.09 0.04 -0.04 1.46 1.54 3jzqB1 LYS 30 HD2 -0.01 0.04 0.11 -0.04 1.69 1.79 3jzqB1 LYS 30 HD3 -0.00 -0.08 0.06 -0.04 1.68 1.61 3jzqB1 LYS 30 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 3jzqB1 LYS 30 HE3 -0.00 0.12 -0.02 -0.04 2.99 3.05 3jzqB1 LEU 31 H -0.00 0.14 0.16 -0.55 8.37 8.13 3jzqB1 LEU 31 HA -0.02 0.07 0.29 -0.75 4.35 3.94 3jzqB1 LEU 31 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 3jzqB1 LEU 31 HB3 -0.00 0.02 0.16 -0.04 1.64 1.78 3jzqB1 LEU 31 HG 0.00 -0.01 -0.24 -0.04 1.64 1.35 3jzqB1 LEU 31 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3jzqB1 LEU 31 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 3jzqB1 PRO 32 HA -0.03 0.06 0.38 -0.51 4.44 4.34 3jzqB1 PRO 32 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.24 3jzqB1 PRO 32 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3jzqB1 PRO 32 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 3jzqB1 PRO 32 HG3 -0.02 0.10 0.01 -0.04 2.03 2.09 3jzqB1 PRO 32 HD2 -0.02 -0.01 -0.32 -0.04 3.68 3.30 3jzqB1 PRO 32 HD3 -0.01 0.12 0.08 -0.04 3.65 3.79 3jzqB1 LEU 33 H -0.05 0.26 -0.23 -0.55 8.37 7.80 3jzqB1 LEU 33 HA -0.12 0.04 0.45 -0.75 4.35 3.97 3jzqB1 LEU 33 HB2 -0.06 0.01 0.03 -0.04 1.64 1.58 3jzqB1 LEU 33 HB3 -0.05 0.12 0.08 -0.04 1.64 1.74 3jzqB1 LEU 33 HG -0.08 -0.01 -0.24 -0.04 1.64 1.26 3jzqB1 LEU 33 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 3jzqB1 LEU 33 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 3jzqB1 LEU 34 H -0.08 0.72 -0.14 -0.55 8.37 8.33 3jzqB1 LEU 34 HA -0.22 -0.00 0.33 -0.75 4.35 3.70 3jzqB1 LEU 34 HB2 -0.06 0.22 -0.12 -0.04 1.64 1.64 3jzqB1 LEU 34 HB3 -0.09 -0.01 -0.01 -0.04 1.64 1.49 3jzqB1 LEU 34 HG -0.51 -0.05 -0.20 -0.04 1.64 0.83 3jzqB1 LEU 34 HD13 -0.07 0.03 0.04 -0.04 0.93 0.88 3jzqB1 LEU 34 HD23 0.06 0.01 -0.02 -0.04 0.89 0.91 3jzqB1 LYS 35 H -0.10 0.67 -0.23 -0.55 8.42 8.20 3jzqB1 LYS 35 HA 0.01 0.02 0.40 -0.75 4.32 3.99 3jzqB1 LYS 35 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 3jzqB1 LYS 35 HB3 -0.04 0.18 0.12 -0.04 1.79 2.01 3jzqB1 LYS 35 HG2 -0.00 -0.00 -0.14 -0.04 1.46 1.27 3jzqB1 LYS 35 HG3 0.03 -0.04 -0.07 -0.04 1.46 1.34 3jzqB1 LYS 35 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 3jzqB1 LYS 35 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3jzqB1 LYS 35 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 3jzqB1 LYS 35 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3jzqB1 ILE 36 H -0.15 0.38 -0.24 -0.55 8.25 7.69 3jzqB1 ILE 36 HA -0.18 0.01 0.44 -0.75 4.18 3.70 3jzqB1 ILE 36 HB -0.29 0.15 0.18 -0.04 1.89 1.89 3jzqB1 ILE 36 HG12 -0.51 -0.04 0.02 -0.04 1.49 0.91 3jzqB1 ILE 36 HG13 -0.20 0.13 0.03 -0.04 1.21 1.13 3jzqB1 ILE 36 HG23 -0.85 -0.02 -0.14 -0.04 0.93 -0.12 3jzqB1 ILE 36 HD13 -0.38 -0.05 -0.11 -0.04 0.88 0.30 3jzqB1 LEU 37 H -0.22 0.52 -0.20 -0.55 8.37 7.92 3jzqB1 LEU 37 HA -0.15 -0.00 0.25 -0.75 4.35 3.69 3jzqB1 LEU 37 HB2 -0.44 0.18 0.11 -0.04 1.64 1.45 3jzqB1 LEU 37 HB3 -0.55 -0.09 -0.05 -0.04 1.64 0.91 3jzqB1 LEU 37 HG -0.21 0.30 -0.05 -0.04 1.64 1.64 3jzqB1 LEU 37 HD13 -0.32 -0.02 -0.12 -0.04 0.93 0.43 3jzqB1 LEU 37 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 3jzqB1 HIS 38 H -0.21 0.69 -0.07 -0.55 8.41 8.28 3jzqB1 HIS 38 HA -0.14 0.19 0.36 -0.75 4.63 4.29 3jzqB1 HIS 38 HB2 -0.03 0.04 0.15 -0.04 3.26 3.38 3jzqB1 HIS 38 HB3 -0.02 -0.06 0.01 -0.04 3.20 3.10 3jzqB1 HIS 38 HD2 0.01 0.12 -0.15 -0.04 6.97 6.91 3jzqB1 HIS 38 HE1 0.05 -0.09 -0.05 -0.04 7.75 7.62 3jzqB1 ALA 39 H 0.05 0.47 -0.31 -0.55 8.40 8.07 3jzqB1 ALA 39 HA 0.07 -0.00 0.40 -0.75 4.34 4.06 3jzqB1 ALA 39 HB3 0.15 0.02 0.13 -0.04 1.41 1.67 3jzqB1 ALA 40 H 0.05 0.41 -0.34 -0.55 8.40 7.97 3jzqB1 ALA 40 HA 0.12 0.10 0.62 -0.75 4.34 4.43 3jzqB1 ALA 40 HB3 0.21 -0.05 0.11 -0.04 1.41 1.64 3jzqB1 GLY 41 H -0.02 0.48 -0.41 -0.55 8.43 7.94 3jzqB1 GLY 41 HA2 0.00 0.00 0.24 -0.51 4.01 3.75 3jzqB1 GLY 41 HA3 0.10 0.13 0.86 -0.51 4.01 4.59 3jzqB1 ALA 42 H -0.51 0.46 -0.02 -0.55 8.40 7.78 3jzqB1 ALA 42 HA -0.87 -0.03 0.38 -0.75 4.34 3.07 3jzqB1 ALA 42 HB3 -0.89 -0.03 -0.24 -0.04 1.41 0.21 3jzqB1 GLN 43 H 0.17 0.10 0.16 -0.55 8.47 8.36 3jzqB1 GLN 43 HA 0.07 0.17 0.94 -0.75 4.36 4.79 3jzqB1 GLN 43 HB2 0.10 -0.05 0.13 -0.04 2.15 2.29 3jzqB1 GLN 43 HB3 0.04 -0.04 0.03 -0.04 2.02 2.02 3jzqB1 GLN 43 HG2 0.05 0.15 -0.01 -0.04 2.40 2.54 3jzqB1 GLN 43 HG3 0.06 -0.05 0.02 -0.04 2.39 2.37 3jzqB1 GLN 43 HE21 -0.01 -0.06 -0.12 -0.04 6.97 6.74 3jzqB1 GLN 43 HE22 -0.01 0.42 -0.32 -0.04 7.69 7.74 3jzqB1 GLY 44 H 0.06 0.16 0.14 -0.55 8.43 8.24 3jzqB1 GLY 44 HA2 0.01 0.01 0.33 -0.51 4.01 3.84 3jzqB1 GLY 44 HA3 -0.07 0.13 0.76 -0.51 4.01 4.33 3jzqB1 GLU 45 H -0.14 0.06 0.19 -0.55 8.60 8.16 3jzqB1 GLU 45 HA 0.15 0.29 0.99 -0.75 4.29 4.95 3jzqB1 GLU 45 HB2 -0.04 -0.02 0.00 -0.04 2.09 2.00 3jzqB1 GLU 45 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 3jzqB1 GLU 45 HG2 0.10 0.07 -0.10 -0.04 2.34 2.36 3jzqB1 GLU 45 HG3 0.04 -0.12 -0.25 -0.04 2.34 1.97 3jzqB1 MET 46 H -0.50 0.06 0.14 -0.55 8.47 7.63 3jzqB1 MET 46 HA -0.16 0.44 0.93 -0.75 4.52 4.97 3jzqB1 MET 46 HB2 -0.22 -0.04 0.01 -0.04 2.15 1.86 3jzqB1 MET 46 HB3 -0.13 -0.02 -0.13 -0.04 2.03 1.72 3jzqB1 MET 46 HG2 -0.11 -0.15 -0.35 -0.04 2.63 1.97 3jzqB1 MET 46 HG3 -0.09 -0.00 -0.10 -0.04 2.56 2.33 3jzqB1 MET 46 HE3 -0.04 -0.01 -0.19 -0.04 2.10 1.82 3jzqB1 PHE 47 H -0.01 0.63 0.39 -0.55 8.34 8.80 3jzqB1 PHE 47 HA 0.04 0.13 0.90 -0.75 4.62 4.93 3jzqB1 PHE 47 HB2 0.03 0.03 -0.11 -0.04 3.15 3.05 3jzqB1 PHE 47 HB3 0.07 -0.06 -0.04 -0.04 3.06 2.99 3jzqB1 PHE 47 HD2 0.04 -0.02 -0.16 -0.04 7.28 7.10 3jzqB1 PHE 47 HE2 -0.01 0.04 -0.22 -0.04 7.38 7.14 3jzqB1 PHE 47 HZ 0.07 0.04 -0.82 -0.04 7.32 6.57 3jzqB1 THR 48 H 0.19 0.09 0.17 -0.55 8.28 8.18 3jzqB1 THR 48 HA 0.06 0.51 0.71 -0.75 4.39 4.92 3jzqB1 THR 48 HB 0.05 -0.01 0.16 -0.04 4.32 4.47 3jzqB1 THR 48 HG23 0.04 0.05 -0.08 -0.04 1.22 1.20 3jzqB1 VAL 49 H 0.04 0.29 0.17 -0.55 8.24 8.20 3jzqB1 VAL 49 HA 0.06 0.12 0.43 -0.75 4.13 3.99 3jzqB1 VAL 49 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 3jzqB1 VAL 49 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 3jzqB1 VAL 49 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 3jzqB1 LYS 50 H 0.04 0.11 -0.18 -0.55 8.42 7.84 3jzqB1 LYS 50 HA 0.04 0.11 0.38 -0.75 4.32 4.09 3jzqB1 LYS 50 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 3jzqB1 LYS 50 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 3jzqB1 LYS 50 HG2 0.01 0.01 -0.27 -0.04 1.46 1.17 3jzqB1 LYS 50 HG3 0.02 0.02 0.02 -0.04 1.46 1.47 3jzqB1 LYS 50 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3jzqB1 LYS 50 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 3jzqB1 LYS 50 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 3jzqB1 LYS 50 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 3jzqB1 GLU 51 H 0.11 0.05 -0.29 -0.55 8.60 7.92 3jzqB1 GLU 51 HA 0.10 0.08 0.42 -0.75 4.29 4.14 3jzqB1 GLU 51 HB2 0.30 0.03 0.14 -0.04 2.09 2.51 3jzqB1 GLU 51 HB3 0.37 0.07 -0.01 -0.04 1.99 2.38 3jzqB1 GLU 51 HG2 0.17 0.07 0.03 -0.04 2.34 2.57 3jzqB1 GLU 51 HG3 0.12 -0.09 0.04 -0.04 2.34 2.37 3jzqB1 VAL 52 H 0.11 0.47 -0.19 -0.55 8.24 8.09 3jzqB1 VAL 52 HA -0.02 0.03 0.33 -0.75 4.13 3.72 3jzqB1 VAL 52 HB 0.05 0.04 0.11 -0.04 2.12 2.27 3jzqB1 VAL 52 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 3jzqB1 VAL 52 HG23 0.08 0.06 -0.13 -0.04 0.95 0.91 3jzqB1 MET 53 H 0.06 0.73 -0.12 -0.55 8.47 8.59 3jzqB1 MET 53 HA 0.04 -0.00 0.41 -0.75 4.52 4.21 3jzqB1 MET 53 HB2 0.06 0.10 0.13 -0.04 2.15 2.39 3jzqB1 MET 53 HB3 0.06 -0.04 -0.01 -0.04 2.03 2.01 3jzqB1 MET 53 HG2 0.07 0.11 0.03 -0.04 2.63 2.80 3jzqB1 MET 53 HG3 0.10 -0.04 -0.04 -0.04 2.56 2.53 3jzqB1 MET 53 HE3 0.13 -0.00 -0.03 -0.04 2.10 2.15 3jzqB1 HIS 54 H 0.09 0.50 -0.21 -0.55 8.41 8.24 3jzqB1 HIS 54 HA -0.08 0.01 0.41 -0.75 4.63 4.22 3jzqB1 HIS 54 HB2 -0.12 -0.01 0.11 -0.04 3.26 3.21 3jzqB1 HIS 54 HB3 -0.25 0.09 0.19 -0.04 3.20 3.18 3jzqB1 HIS 54 HD2 -0.11 -0.02 0.02 -0.04 6.97 6.81 3jzqB1 HIS 54 HE1 -0.36 0.05 -0.06 -0.04 7.75 7.34 3jzqB1 TYR 55 H -0.00 0.62 -0.08 -0.55 8.29 8.28 3jzqB1 TYR 55 HA -0.21 0.07 0.47 -0.75 4.56 4.14 3jzqB1 TYR 55 HB2 -0.15 0.08 0.09 -0.04 3.06 3.04 3jzqB1 TYR 55 HB3 -0.11 0.01 0.02 -0.04 2.98 2.85 3jzqB1 TYR 55 HD2 -0.06 0.08 -0.09 -0.04 7.15 7.03 3jzqB1 TYR 55 HE2 0.11 0.03 -0.08 -0.04 6.85 6.87 3jzqB1 LEU 56 H 0.01 0.57 -0.20 -0.55 8.37 8.20 3jzqB1 LEU 56 HA 0.00 0.03 0.44 -0.75 4.35 4.06 3jzqB1 LEU 56 HB2 0.01 0.12 0.13 -0.04 1.64 1.85 3jzqB1 LEU 56 HB3 0.02 -0.07 -0.09 -0.04 1.64 1.46 3jzqB1 LEU 56 HG -0.04 0.11 -0.02 -0.04 1.64 1.64 3jzqB1 LEU 56 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3jzqB1 LEU 56 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 3jzqB1 GLY 57 H -0.02 0.56 -0.15 -0.55 8.43 8.27 3jzqB1 GLY 57 HA2 0.06 -0.01 0.45 -0.51 4.01 3.99 3jzqB1 GLY 57 HA3 -0.02 0.10 0.30 -0.51 4.01 3.88 3jzqB1 GLN 58 H -0.14 0.47 -0.17 -0.55 8.47 8.08 3jzqB1 GLN 58 HA -0.04 -0.01 0.46 -0.75 4.36 4.02 3jzqB1 GLN 58 HB2 -0.35 0.03 0.14 -0.04 2.15 1.93 3jzqB1 GLN 58 HB3 -0.03 0.11 0.19 -0.04 2.02 2.25 3jzqB1 GLN 58 HG2 0.08 0.12 0.02 -0.04 2.40 2.57 3jzqB1 GLN 58 HG3 0.01 -0.11 0.09 -0.04 2.39 2.34 3jzqB1 GLN 58 HE21 0.21 -0.11 0.03 -0.04 6.97 7.06 3jzqB1 GLN 58 HE22 0.25 0.55 0.16 -0.04 7.69 8.62 3jzqB1 TYR 59 H 0.17 0.54 -0.23 -0.55 8.29 8.22 3jzqB1 TYR 59 HA 0.02 0.04 0.40 -0.75 4.56 4.28 3jzqB1 TYR 59 HB2 0.02 0.13 0.12 -0.04 3.06 3.29 3jzqB1 TYR 59 HB3 0.02 0.14 0.18 -0.04 2.98 3.28 3jzqB1 TYR 59 HD2 0.03 0.07 -0.11 -0.04 7.15 7.10 3jzqB1 TYR 59 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 3jzqB1 ILE 60 H 0.21 0.55 -0.19 -0.55 8.25 8.27 3jzqB1 ILE 60 HA 0.06 -0.03 0.36 -0.75 4.18 3.82 3jzqB1 ILE 60 HB 0.13 0.15 0.13 -0.04 1.89 2.27 3jzqB1 ILE 60 HG12 0.23 -0.08 -0.05 -0.04 1.49 1.54 3jzqB1 ILE 60 HG13 0.29 0.15 0.04 -0.04 1.21 1.65 3jzqB1 ILE 60 HG23 0.15 -0.03 -0.15 -0.04 0.93 0.87 3jzqB1 ILE 60 HD13 0.24 -0.02 -0.12 -0.04 0.88 0.94 3jzqB1 MET 61 H 0.07 0.54 -0.21 -0.55 8.47 8.32 3jzqB1 MET 61 HA 0.27 -0.03 0.44 -0.75 4.52 4.44 3jzqB1 MET 61 HB2 0.06 -0.04 0.10 -0.04 2.15 2.23 3jzqB1 MET 61 HB3 0.04 0.11 0.22 -0.04 2.03 2.36 3jzqB1 MET 61 HG2 0.06 0.05 -0.38 -0.04 2.63 2.32 3jzqB1 MET 61 HG3 0.12 -0.06 0.01 -0.04 2.56 2.59 3jzqB1 MET 61 HE3 0.02 0.02 0.03 -0.04 2.10 2.13 3jzqB1 VAL 62 H -0.00 0.70 0.02 -0.55 8.24 8.41 3jzqB1 VAL 62 HA -0.01 0.02 0.45 -0.75 4.13 3.83 3jzqB1 VAL 62 HB -0.06 0.06 0.15 -0.04 2.12 2.24 3jzqB1 VAL 62 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3jzqB1 VAL 62 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 3jzqB1 LYS 63 H -0.20 0.63 -0.09 -0.55 8.42 8.20 3jzqB1 LYS 63 HA -0.14 0.11 0.69 -0.75 4.32 4.23 3jzqB1 LYS 63 HB2 -0.33 -0.03 0.02 -0.04 1.87 1.49 3jzqB1 LYS 63 HB3 -0.21 -0.06 0.12 -0.04 1.79 1.59 3jzqB1 LYS 63 HG2 -0.35 -0.02 -0.04 -0.04 1.46 1.01 3jzqB1 LYS 63 HG3 -1.14 0.04 0.03 -0.04 1.46 0.35 3jzqB1 LYS 63 HD2 -0.18 0.02 0.01 -0.04 1.69 1.50 3jzqB1 LYS 63 HD3 -0.35 -0.03 0.00 -0.04 1.68 1.26 3jzqB1 LYS 63 HE2 -0.28 -0.07 0.00 -0.04 2.99 2.60 3jzqB1 LYS 63 HE3 -0.15 0.05 0.03 -0.04 2.99 2.88 3jzqB1 GLN 64 H -0.09 0.25 -0.68 -0.55 8.47 7.41 3jzqB1 GLN 64 HA -0.26 0.01 0.40 -0.75 4.36 3.75 3jzqB1 GLN 64 HB2 -0.14 0.10 -0.07 -0.04 2.15 2.00 3jzqB1 GLN 64 HB3 -0.27 -0.09 0.21 -0.04 2.02 1.83 3jzqB1 GLN 64 HG2 -0.13 0.02 0.09 -0.04 2.40 2.34 3jzqB1 GLN 64 HG3 -0.09 0.15 -0.17 -0.04 2.39 2.25 3jzqB1 GLN 64 HE21 -0.06 -0.07 0.02 -0.04 6.97 6.82 3jzqB1 GLN 64 HE22 -0.11 -0.01 0.04 -0.04 7.69 7.57 3jzqB1 LEU 65 H -0.06 0.42 0.06 -0.55 8.37 8.23 3jzqB1 LEU 65 HA -0.06 0.20 0.66 -0.75 4.35 4.40 3jzqB1 LEU 65 HB2 0.04 -0.08 0.04 -0.04 1.64 1.60 3jzqB1 LEU 65 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 3jzqB1 LEU 65 HG -0.09 0.02 -0.16 -0.04 1.64 1.37 3jzqB1 LEU 65 HD13 0.10 -0.05 -0.06 -0.04 0.93 0.88 3jzqB1 LEU 65 HD23 -0.02 0.05 -0.02 -0.04 0.89 0.85 3jzqB1 TYR 66 H -0.13 0.07 -0.14 -0.55 8.29 7.55 3jzqB1 TYR 66 HA -0.12 0.12 0.72 -0.75 4.56 4.52 3jzqB1 TYR 66 HB2 -0.09 0.16 0.03 -0.04 3.06 3.11 3jzqB1 TYR 66 HB3 -0.08 -0.08 -0.02 -0.04 2.98 2.76 3jzqB1 TYR 66 HD2 -0.03 0.02 -0.33 -0.04 7.15 6.77 3jzqB1 TYR 66 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 3jzqB1 ASP 67 H 0.09 0.62 0.24 -0.55 8.40 8.79 3jzqB1 ASP 67 HA 0.03 0.12 0.55 -0.75 4.63 4.58 3jzqB1 ASP 67 HB2 0.35 0.07 0.10 -0.04 2.71 3.18 3jzqB1 ASP 67 HB3 0.07 0.13 0.17 -0.04 2.70 3.03 3jzqB1 GLN 68 H -0.04 0.26 0.14 -0.55 8.47 8.28 3jzqB1 GLN 68 HA 0.19 0.10 0.34 -0.75 4.36 4.23 3jzqB1 GLN 68 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.16 3jzqB1 GLN 68 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 3jzqB1 GLN 68 HG2 -0.03 0.02 0.03 -0.04 2.40 2.39 3jzqB1 GLN 68 HG3 -0.13 0.09 0.10 -0.04 2.39 2.41 3jzqB1 GLN 68 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 3jzqB1 GLN 68 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 3jzqB1 GLN 69 H 0.02 0.04 -0.37 -0.55 8.47 7.62 3jzqB1 GLN 69 HA 0.03 0.21 0.71 -0.75 4.36 4.55 3jzqB1 GLN 69 HB2 0.01 -0.01 -0.02 -0.04 2.15 2.08 3jzqB1 GLN 69 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3jzqB1 GLN 69 HG2 0.00 0.05 -0.05 -0.04 2.40 2.36 3jzqB1 GLN 69 HG3 -0.00 -0.08 -0.06 -0.04 2.39 2.21 3jzqB1 GLN 69 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 3jzqB1 GLN 69 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 3jzqB1 GLU 70 H 0.04 0.37 -0.42 -0.55 8.60 8.04 3jzqB1 GLU 70 HA 0.01 0.10 0.59 -0.75 4.29 4.23 3jzqB1 GLU 70 HB2 -0.00 0.09 -0.16 -0.04 2.09 1.97 3jzqB1 GLU 70 HB3 -0.04 -0.02 0.15 -0.04 1.99 2.04 3jzqB1 GLU 70 HG2 -0.57 -0.15 0.05 -0.04 2.34 1.63 3jzqB1 GLU 70 HG3 -0.03 0.04 0.07 -0.04 2.34 2.38 3jzqB1 GLN 71 H 0.03 0.18 -0.02 -0.55 8.47 8.11 3jzqB1 GLN 71 HA 0.09 0.23 0.24 -0.75 4.36 4.16 3jzqB1 GLN 71 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.07 3jzqB1 GLN 71 HB3 -0.21 0.01 0.05 -0.04 2.02 1.83 3jzqB1 GLN 71 HG2 0.17 0.17 -0.04 -0.04 2.40 2.66 3jzqB1 GLN 71 HG3 0.05 -0.00 -0.02 -0.04 2.39 2.38 3jzqB1 GLN 71 HE21 0.11 -0.05 0.03 -0.04 6.97 7.02 3jzqB1 GLN 71 HE22 0.11 0.37 0.14 -0.04 7.69 8.27 3jzqB1 HIS 72 H -0.05 0.06 -0.27 -0.55 8.41 7.60 3jzqB1 HIS 72 HA -0.08 0.16 0.64 -0.75 4.63 4.60 3jzqB1 HIS 72 HB2 -0.04 -0.19 0.14 -0.04 3.26 3.13 3jzqB1 HIS 72 HB3 -0.04 0.06 0.05 -0.04 3.20 3.23 3jzqB1 HIS 72 HD2 -0.02 0.00 -0.03 -0.04 6.97 6.88 3jzqB1 HIS 72 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 3jzqB1 MET 73 H -0.39 0.55 -0.03 -0.55 8.47 8.05 3jzqB1 MET 73 HA -0.41 0.15 0.98 -0.75 4.52 4.48 3jzqB1 MET 73 HB2 -0.25 0.13 0.22 -0.04 2.15 2.21 3jzqB1 MET 73 HB3 -0.66 0.02 -0.03 -0.04 2.03 1.32 3jzqB1 MET 73 HG2 -0.74 -0.09 -0.02 -0.04 2.63 1.73 3jzqB1 MET 73 HG3 -0.16 0.01 0.00 -0.04 2.56 2.37 3jzqB1 MET 73 HE3 -0.30 0.04 -0.12 -0.04 2.10 1.68 3jzqB1 VAL 74 H -0.77 0.70 0.38 -0.55 8.24 8.01 3jzqB1 VAL 74 HA -0.28 0.17 0.76 -0.75 4.13 4.03 3jzqB1 VAL 74 HB -1.78 -0.04 0.03 -0.04 2.12 0.29 3jzqB1 VAL 74 HG13 -0.08 -0.02 -0.33 -0.04 0.97 0.50 3jzqB1 VAL 74 HG23 -0.37 0.01 -0.23 -0.04 0.95 0.32 3jzqB1 TYR 75 H -0.04 0.84 0.25 -0.55 8.29 8.78 3jzqB1 TYR 75 HA -0.05 0.20 1.17 -0.75 4.56 5.12 3jzqB1 TYR 75 HB2 -0.07 0.14 0.19 -0.04 3.06 3.28 3jzqB1 TYR 75 HB3 -0.04 -0.06 0.09 -0.04 2.98 2.93 3jzqB1 TYR 75 HD2 -0.06 0.08 -0.03 -0.04 7.15 7.09 3jzqB1 TYR 75 HE2 -0.07 -0.03 -0.05 -0.04 6.85 6.66 3jzqB1 CYS 76 H 0.10 0.60 0.09 -0.55 8.50 8.75 3jzqB1 CYS 76 HA 0.08 0.27 0.90 -0.75 4.58 5.08 3jzqB1 CYS 76 HB2 0.12 -0.26 0.08 -0.04 2.97 2.87 3jzqB1 CYS 76 HB3 0.13 0.06 -0.22 -0.04 2.97 2.90 3jzqB1 GLY 77 H 0.09 0.19 0.02 -0.55 8.43 8.18 3jzqB1 GLY 77 HA2 0.05 0.02 0.53 -0.51 4.01 4.10 3jzqB1 GLY 77 HA3 0.05 0.06 0.35 -0.51 4.01 3.96 3jzqB1 GLY 78 H 0.03 0.13 0.15 -0.55 8.43 8.20 3jzqB1 GLY 78 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 3jzqB1 GLY 78 HA3 0.02 0.11 0.44 -0.51 4.01 4.07 3jzqB1 ASP 79 H 0.05 0.27 -0.87 -0.55 8.40 7.31 3jzqB1 ASP 79 HA 0.06 0.15 0.56 -0.75 4.63 4.65 3jzqB1 ASP 79 HB2 0.07 0.16 -0.03 -0.04 2.71 2.87 3jzqB1 ASP 79 HB3 0.11 -0.10 0.03 -0.04 2.70 2.69 3jzqB1 LEU 80 H 0.09 0.23 0.15 -0.55 8.37 8.30 3jzqB1 LEU 80 HA 0.03 0.09 0.42 -0.75 4.35 4.13 3jzqB1 LEU 80 HB2 0.04 0.06 0.13 -0.04 1.64 1.83 3jzqB1 LEU 80 HB3 0.06 0.01 0.09 -0.04 1.64 1.76 3jzqB1 LEU 80 HG -0.03 -0.02 -0.18 -0.04 1.64 1.37 3jzqB1 LEU 80 HD13 0.00 -0.02 0.04 -0.04 0.93 0.92 3jzqB1 LEU 80 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 3jzqB1 LEU 81 H 0.12 0.10 -0.27 -0.55 8.37 7.77 3jzqB1 LEU 81 HA -0.02 0.08 0.33 -0.75 4.35 3.99 3jzqB1 LEU 81 HB2 0.14 0.03 0.02 -0.04 1.64 1.78 3jzqB1 LEU 81 HB3 0.18 0.01 -0.03 -0.04 1.64 1.76 3jzqB1 LEU 81 HG 0.13 0.01 -0.25 -0.04 1.64 1.49 3jzqB1 LEU 81 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 3jzqB1 LEU 81 HD23 0.26 0.01 -0.13 -0.04 0.89 1.00 3jzqB1 GLY 82 H 0.08 0.24 -0.28 -0.55 8.43 7.93 3jzqB1 GLY 82 HA2 0.07 0.13 0.48 -0.51 4.01 4.18 3jzqB1 GLY 82 HA3 0.06 0.16 0.28 -0.51 4.01 4.00 3jzqB1 GLU 83 H 0.03 0.31 -0.24 -0.55 8.60 8.16 3jzqB1 GLU 83 HA 0.02 0.01 0.37 -0.75 4.29 3.94 3jzqB1 GLU 83 HB2 0.02 -0.02 0.05 -0.04 2.09 2.09 3jzqB1 GLU 83 HB3 0.01 0.15 0.16 -0.04 1.99 2.28 3jzqB1 GLU 83 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 3jzqB1 GLU 83 HG3 0.00 0.03 -0.18 -0.04 2.34 2.15 3jzqB1 LEU 84 H -0.00 0.48 -0.17 -0.55 8.37 8.14 3jzqB1 LEU 84 HA -0.02 0.04 0.45 -0.75 4.35 4.06 3jzqB1 LEU 84 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 3jzqB1 LEU 84 HB3 -0.04 -0.01 -0.13 -0.04 1.64 1.41 3jzqB1 LEU 84 HG -0.04 -0.01 -0.09 -0.04 1.64 1.46 3jzqB1 LEU 84 HD13 -0.09 -0.02 -0.28 -0.04 0.93 0.50 3jzqB1 LEU 84 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.73 3jzqB1 LEU 85 H -0.00 0.52 -0.10 -0.55 8.37 8.25 3jzqB1 LEU 85 HA -0.05 0.09 0.49 -0.75 4.35 4.13 3jzqB1 LEU 85 HB2 0.02 0.05 0.08 -0.04 1.64 1.76 3jzqB1 LEU 85 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.48 3jzqB1 LEU 85 HG -0.04 0.14 0.00 -0.04 1.64 1.71 3jzqB1 LEU 85 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.66 3jzqB1 LEU 85 HD23 -0.21 -0.03 -0.14 -0.04 0.89 0.47 3jzqB1 GLY 86 H 0.01 0.37 -0.43 -0.55 8.43 7.83 3jzqB1 GLY 86 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 3jzqB1 GLY 86 HA3 0.00 0.07 0.54 -0.51 4.01 4.11 3jzqB1 ARG 87 H 0.03 0.24 -0.15 -0.55 8.46 8.03 3jzqB1 ARG 87 HA 0.04 0.08 0.44 -0.75 4.34 4.15 3jzqB1 ARG 87 HB2 0.06 -0.17 0.11 -0.04 1.90 1.85 3jzqB1 ARG 87 HB3 0.03 0.14 0.03 -0.04 1.80 1.97 3jzqB1 ARG 87 HG2 0.02 0.09 -0.43 -0.04 1.67 1.31 3jzqB1 ARG 87 HG3 0.08 -0.02 -0.16 -0.04 1.67 1.53 3jzqB1 ARG 87 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 3jzqB1 ARG 87 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 3jzqB1 GLN 88 H 0.06 0.17 0.12 -0.55 8.47 8.27 3jzqB1 GLN 88 HA 0.08 0.13 0.46 -0.75 4.36 4.27 3jzqB1 GLN 88 HB2 0.06 0.03 0.06 -0.04 2.15 2.26 3jzqB1 GLN 88 HB3 0.08 0.05 0.04 -0.04 2.02 2.15 3jzqB1 GLN 88 HG2 0.10 -0.16 0.21 -0.04 2.40 2.52 3jzqB1 GLN 88 HG3 0.05 -0.04 0.10 -0.04 2.39 2.47 3jzqB1 GLN 88 HE21 0.02 0.05 0.00 -0.04 6.97 7.01 3jzqB1 GLN 88 HE22 0.15 -0.11 0.07 -0.04 7.69 7.75 3jzqB1 SER 89 H 0.08 0.20 -0.09 -0.55 8.46 8.11 3jzqB1 SER 89 HA -0.06 0.23 0.54 -0.75 4.49 4.45 3jzqB1 SER 89 HB2 -0.45 0.06 0.17 -0.04 3.95 3.68 3jzqB1 SER 89 HB3 0.13 0.04 -0.10 -0.04 3.93 3.96 3jzqB1 PHE 90 H -0.42 0.56 0.34 -0.55 8.34 8.27 3jzqB1 PHE 90 HA -0.07 0.04 0.43 -0.75 4.62 4.27 3jzqB1 PHE 90 HB2 -0.06 0.02 0.13 -0.04 3.15 3.20 3jzqB1 PHE 90 HB3 -0.06 0.16 -0.21 -0.04 3.06 2.91 3jzqB1 PHE 90 HD2 -0.06 0.09 -0.45 -0.04 7.28 6.82 3jzqB1 PHE 90 HE2 -0.04 -0.00 -0.23 -0.04 7.38 7.07 3jzqB1 PHE 90 HZ -0.02 0.02 -0.15 -0.04 7.32 7.12 3jzqB1 SER 91 H 0.15 0.23 0.19 -0.55 8.46 8.49 3jzqB1 SER 91 HA -0.08 0.33 1.00 -0.75 4.49 4.99 3jzqB1 SER 91 HB2 0.09 0.05 0.04 -0.04 3.95 4.09 3jzqB1 SER 91 HB3 0.09 0.00 0.14 -0.04 3.93 4.12 3jzqB1 VAL 92 H 0.05 0.86 0.32 -0.55 8.24 8.93 3jzqB1 VAL 92 HA 0.21 0.06 0.33 -0.75 4.13 3.97 3jzqB1 VAL 92 HB 0.06 -0.05 0.10 -0.04 2.12 2.19 3jzqB1 VAL 92 HG13 0.05 -0.00 0.01 -0.04 0.97 0.99 3jzqB1 VAL 92 HG23 0.04 0.08 0.02 -0.04 0.95 1.05 3jzqB1 LYS 93 H 0.08 0.00 -0.34 -0.55 8.42 7.60 3jzqB1 LYS 93 HA -0.01 0.13 0.50 -0.75 4.32 4.18 3jzqB1 LYS 93 HB2 -0.07 -0.04 -0.01 -0.04 1.87 1.71 3jzqB1 LYS 93 HB3 -0.07 0.04 0.03 -0.04 1.79 1.75 3jzqB1 LYS 93 HG2 -0.12 0.05 0.01 -0.04 1.46 1.36 3jzqB1 LYS 93 HG3 -0.21 -0.08 -0.00 -0.04 1.46 1.13 3jzqB1 LYS 93 HD2 -0.64 -0.02 -0.01 -0.04 1.69 0.97 3jzqB1 LYS 93 HD3 -0.20 0.03 -0.00 -0.04 1.68 1.46 3jzqB1 LYS 93 HE2 -0.17 0.03 -0.01 -0.04 2.99 2.80 3jzqB1 LYS 93 HE3 -0.35 -0.03 -0.01 -0.04 2.99 2.55 3jzqB1 ASP 94 H 0.06 0.31 -0.46 -0.55 8.40 7.76 3jzqB1 ASP 94 HA 0.00 0.23 0.83 -0.75 4.63 4.94 3jzqB1 ASP 94 HB2 0.01 0.04 -0.01 -0.04 2.71 2.70 3jzqB1 ASP 94 HB3 0.03 -0.04 0.23 -0.04 2.70 2.88 3jzqB1 PRO 95 HA -0.25 0.11 0.48 -0.51 4.44 4.28 3jzqB1 PRO 95 HB2 -1.20 -0.06 0.09 -0.04 2.28 1.06 3jzqB1 PRO 95 HB3 -0.29 0.10 0.08 -0.04 2.02 1.87 3jzqB1 PRO 95 HG2 -0.04 -0.01 -0.05 -0.04 2.03 1.90 3jzqB1 PRO 95 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 3jzqB1 PRO 95 HD2 -0.00 0.16 -0.00 -0.04 3.68 3.79 3jzqB1 PRO 95 HD3 -0.02 0.38 -0.22 -0.04 3.65 3.75 3jzqB1 SER 96 H -0.07 0.11 -0.52 -0.55 8.46 7.44 3jzqB1 SER 96 HA 0.01 0.01 0.31 -0.75 4.49 4.06 3jzqB1 SER 96 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 3jzqB1 SER 96 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 3jzqB1 PRO 97 HA -0.07 0.09 0.44 -0.51 4.44 4.39 3jzqB1 PRO 97 HB2 -0.19 0.01 -0.02 -0.04 2.28 2.03 3jzqB1 PRO 97 HB3 -0.06 0.13 0.07 -0.04 2.02 2.12 3jzqB1 PRO 97 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 3jzqB1 PRO 97 HG3 -0.02 0.04 0.07 -0.04 2.03 2.09 3jzqB1 PRO 97 HD2 -0.11 0.22 -0.02 -0.04 3.68 3.73 3jzqB1 PRO 97 HD3 -0.04 0.03 0.10 -0.04 3.65 3.70 3jzqB1 LEU 98 H -0.38 0.24 -0.32 -0.55 8.37 7.36 3jzqB1 LEU 98 HA -0.32 0.08 0.44 -0.75 4.35 3.79 3jzqB1 LEU 98 HB2 -0.70 -0.03 0.05 -0.04 1.64 0.92 3jzqB1 LEU 98 HB3 -0.64 0.15 0.16 -0.04 1.64 1.27 3jzqB1 LEU 98 HG -0.17 -0.03 -0.17 -0.04 1.64 1.22 3jzqB1 LEU 98 HD13 -0.30 -0.00 -0.05 -0.04 0.93 0.54 3jzqB1 LEU 98 HD23 -0.25 -0.00 -0.04 -0.04 0.89 0.55 3jzqB1 TYR 99 H -0.29 0.52 0.01 -0.55 8.29 7.98 3jzqB1 TYR 99 HA -0.05 0.01 0.45 -0.75 4.56 4.22 3jzqB1 TYR 99 HB2 -0.04 0.08 0.07 -0.04 3.06 3.13 3jzqB1 TYR 99 HB3 -0.03 -0.02 0.04 -0.04 2.98 2.92 3jzqB1 TYR 99 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.94 3jzqB1 TYR 99 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.73 3jzqB1 ASP 100 H 0.01 0.62 -0.11 -0.55 8.40 8.36 3jzqB1 ASP 100 HA 0.03 0.01 0.44 -0.75 4.63 4.35 3jzqB1 ASP 100 HB2 -0.02 0.12 0.09 -0.04 2.71 2.86 3jzqB1 ASP 100 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 3jzqB1 MET 101 H -0.04 0.37 -0.36 -0.55 8.47 7.89 3jzqB1 MET 101 HA -0.02 0.09 0.45 -0.75 4.52 4.29 3jzqB1 MET 101 HB2 -0.07 0.12 0.12 -0.04 2.15 2.27 3jzqB1 MET 101 HB3 -0.08 0.10 0.16 -0.04 2.03 2.17 3jzqB1 MET 101 HG2 -0.04 0.09 -0.10 -0.04 2.63 2.54 3jzqB1 MET 101 HG3 -0.06 -0.08 -0.31 -0.04 2.56 2.07 3jzqB1 MET 101 HE3 -0.09 0.01 -0.07 -0.04 2.10 1.91 3jzqB1 LEU 102 H 0.01 0.46 -0.10 -0.55 8.37 8.19 3jzqB1 LEU 102 HA 0.00 -0.01 0.32 -0.75 4.35 3.90 3jzqB1 LEU 102 HB2 0.07 0.10 0.11 -0.04 1.64 1.87 3jzqB1 LEU 102 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.53 3jzqB1 LEU 102 HG 0.06 0.30 0.02 -0.04 1.64 1.99 3jzqB1 LEU 102 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.93 3jzqB1 LEU 102 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 3jzqB1 ARG 103 H 0.02 0.51 -0.26 -0.55 8.46 8.17 3jzqB1 ARG 103 HA 0.00 -0.02 0.45 -0.75 4.34 4.02 3jzqB1 ARG 103 HB2 0.01 -0.03 0.14 -0.04 1.90 1.97 3jzqB1 ARG 103 HB3 0.01 0.22 0.17 -0.04 1.80 2.16 3jzqB1 ARG 103 HG2 0.00 0.03 -0.17 -0.04 1.67 1.48 3jzqB1 ARG 103 HG3 -0.00 -0.06 0.06 -0.04 1.67 1.63 3jzqB1 ARG 103 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 3jzqB1 ARG 103 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3jzqB1 LYS 104 H -0.00 0.38 -0.30 -0.55 8.42 7.94 3jzqB1 LYS 104 HA -0.00 0.12 0.74 -0.75 4.32 4.43 3jzqB1 LYS 104 HB2 -0.01 0.09 0.09 -0.04 1.87 2.00 3jzqB1 LYS 104 HB3 -0.00 -0.08 0.14 -0.04 1.79 1.80 3jzqB1 LYS 104 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.31 3jzqB1 LYS 104 HG3 -0.00 0.29 0.09 -0.04 1.46 1.80 3jzqB1 LYS 104 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 3jzqB1 LYS 104 HD3 -0.00 -0.07 0.00 -0.04 1.68 1.57 3jzqB1 LYS 104 HE2 -0.01 0.11 -0.07 -0.04 2.99 2.98 3jzqB1 LYS 104 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3jzqB1 ASN 105 H -0.00 0.28 -0.23 -0.55 8.53 8.03 3jzqB1 ASN 105 HA -0.01 0.19 1.07 -0.75 4.76 5.26 3jzqB1 ASN 105 HB2 -0.02 0.15 0.02 -0.04 2.88 2.98 3jzqB1 ASN 105 HB3 -0.02 -0.21 0.17 -0.04 2.79 2.68 3jzqB1 ASN 105 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.97 3jzqB1 ASN 105 HD22 -0.02 0.27 -0.00 -0.04 7.74 7.94 3jzqB1 LEU 106 H 0.00 0.48 -0.01 -0.55 8.37 8.30 3jzqB1 LEU 106 HA 0.02 0.12 0.85 -0.75 4.35 4.59 3jzqB1 LEU 106 HB2 0.01 0.11 0.07 -0.04 1.64 1.79 3jzqB1 LEU 106 HB3 0.02 -0.08 -0.11 -0.04 1.64 1.43 3jzqB1 LEU 106 HG 0.01 -0.02 -0.16 -0.04 1.64 1.43 3jzqB1 LEU 106 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.80 3jzqB1 LEU 106 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 3jzqB1 VAL 107 H 0.01 0.56 0.18 -0.55 8.24 8.45 3jzqB1 VAL 107 HA 0.00 0.21 0.95 -0.75 4.13 4.55 3jzqB1 VAL 107 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 3jzqB1 VAL 107 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 3jzqB1 VAL 107 HG23 0.00 0.03 -0.25 -0.04 0.95 0.69 3jzqB1 THR 108 H 0.00 0.21 0.13 -0.55 8.28 8.07 3jzqB1 THR 108 HA -0.00 0.10 0.84 -0.75 4.39 4.57 3jzqB1 THR 108 HB -0.00 0.04 0.05 -0.04 4.32 4.37 3jzqB1 THR 108 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 3jzqB1 LEU 109 H -0.00 0.17 0.21 -0.55 8.37 8.20 3jzqB1 LEU 109 HA -0.00 0.22 0.92 -0.75 4.35 4.73 3jzqB1 LEU 109 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 3jzqB1 LEU 109 HB3 -0.00 -0.01 0.09 -0.04 1.64 1.68 3jzqB1 LEU 109 HG 0.00 -0.04 -0.43 -0.04 1.64 1.13 3jzqB1 LEU 109 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 3jzqB1 LEU 109 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 3jzqB1 ALA 110 H -0.01 0.28 0.15 -0.55 8.40 8.27 3jzqB1 ALA 110 HA -0.01 0.07 0.48 -0.75 4.34 4.13 3jzqB1 ALA 110 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.33 3jzqB1 THR 111 H -0.01 0.16 0.03 -0.55 8.28 7.92 3jzqB1 THR 111 HA -0.01 0.29 0.78 -0.75 4.39 4.70 3jzqB1 THR 111 HB -0.01 0.05 0.06 -0.04 4.32 4.38 3jzqB1 THR 111 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.03