============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 25 0.840 56.181 35.545-119.466 -99.200 -91.000 PHE 29 1.000 50.550 34.769-117.074 -99.200 -91.000 PHE 46 1.000 48.280 34.320-143.906 -99.200 -91.000 PHE 47 1.000 46.367 37.521-140.228 -99.200 -91.000 PHE 91 1.000 25.021 96.737-135.625 -99.200 -91.000 HIS 128 0.900 37.537 85.826-140.630 -99.200 -91.000 PHE 132 1.000 36.939 73.963-143.680 -99.200 -91.000 HIS 135 0.900 41.980 65.162-140.715 -99.200 -91.000 PHE 139 1.000 48.280 74.457-142.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbaH1 MET 1 HA 0.01 -0.13 0.15 -0.75 4.52 3.80 2qbaH1 MET 1 HB2 0.02 -0.08 0.06 -0.04 2.15 2.11 2qbaH1 MET 1 HB3 0.03 0.36 0.16 -0.04 2.03 2.53 2qbaH1 MET 1 HG2 0.03 -0.05 -0.17 -0.04 2.63 2.40 2qbaH1 MET 1 HG3 0.01 0.06 -0.26 -0.04 2.56 2.34 2qbaH1 MET 1 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 2qbaH1 GLN 2 H 0.01 0.03 0.06 -0.55 8.47 8.03 2qbaH1 GLN 2 HA 0.01 0.07 0.39 -0.75 4.36 4.08 2qbaH1 GLN 2 HB2 0.01 -0.20 0.13 -0.04 2.15 2.05 2qbaH1 GLN 2 HB3 0.01 0.02 -0.31 -0.04 2.02 1.70 2qbaH1 GLN 2 HG2 0.01 -0.00 -0.06 -0.04 2.40 2.31 2qbaH1 GLN 2 HG3 0.01 0.02 0.03 -0.04 2.39 2.40 2qbaH1 GLN 2 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2qbaH1 GLN 2 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2qbaH1 VAL 3 H 0.00 -0.09 0.06 -0.55 8.24 7.67 2qbaH1 VAL 3 HA 0.00 -0.17 0.41 -0.75 4.13 3.62 2qbaH1 VAL 3 HB -0.01 0.02 -0.74 -0.04 2.12 1.35 2qbaH1 VAL 3 HG13 -0.00 -0.07 -0.45 -0.04 0.97 0.41 2qbaH1 VAL 3 HG23 -0.03 0.16 -0.21 -0.04 0.95 0.83 2qbaH1 ILE 4 H 0.00 0.15 0.09 -0.55 8.25 7.95 2qbaH1 ILE 4 HA 0.00 0.06 0.23 -0.75 4.18 3.72 2qbaH1 ILE 4 HB 0.02 0.05 0.08 -0.04 1.89 2.00 2qbaH1 ILE 4 HG12 0.03 0.12 -0.07 -0.04 1.49 1.53 2qbaH1 ILE 4 HG13 0.02 -0.07 -0.15 -0.04 1.21 0.97 2qbaH1 ILE 4 HG23 0.02 0.06 -0.19 -0.04 0.93 0.77 2qbaH1 ILE 4 HD13 0.02 -0.05 -0.08 -0.04 0.88 0.73 2qbaH1 LEU 5 H -0.01 0.26 0.22 -0.55 8.37 8.30 2qbaH1 LEU 5 HA -0.04 0.25 0.60 -0.75 4.35 4.41 2qbaH1 LEU 5 HB2 -0.01 -0.23 0.21 -0.04 1.64 1.57 2qbaH1 LEU 5 HB3 -0.02 -0.37 0.40 -0.04 1.64 1.62 2qbaH1 LEU 5 HG -0.02 0.17 0.22 -0.04 1.64 1.97 2qbaH1 LEU 5 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2qbaH1 LEU 5 HD23 -0.04 0.12 0.24 -0.04 0.89 1.17 2qbaH1 LEU 6 H -0.02 -0.08 0.33 -0.55 8.37 8.05 2qbaH1 LEU 6 HA -0.00 0.01 0.37 -0.75 4.35 3.97 2qbaH1 LEU 6 HB2 -0.01 0.25 -0.30 -0.04 1.64 1.53 2qbaH1 LEU 6 HB3 -0.03 -0.08 -0.59 -0.04 1.64 0.90 2qbaH1 LEU 6 HG -0.00 -0.00 0.11 -0.04 1.64 1.70 2qbaH1 LEU 6 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.82 2qbaH1 LEU 6 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.62 2qbaH1 ASP 7 H -0.02 -0.08 0.28 -0.55 8.40 8.04 2qbaH1 ASP 7 HA -0.01 0.15 0.42 -0.75 4.63 4.43 2qbaH1 ASP 7 HB2 -0.03 0.25 -0.21 -0.04 2.71 2.68 2qbaH1 ASP 7 HB3 -0.03 -0.00 0.07 -0.04 2.70 2.69 2qbaH1 LYS 8 H -0.01 0.15 0.14 -0.55 8.42 8.15 2qbaH1 LYS 8 HA 0.01 0.12 0.42 -0.75 4.32 4.11 2qbaH1 LYS 8 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 2qbaH1 LYS 8 HB3 0.02 -0.12 0.23 -0.04 1.79 1.87 2qbaH1 LYS 8 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.18 2qbaH1 LYS 8 HG3 0.02 0.06 -0.07 -0.04 1.46 1.43 2qbaH1 LYS 8 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 2qbaH1 LYS 8 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2qbaH1 LYS 8 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2qbaH1 LYS 8 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2qbaH1 VAL 9 H 0.03 0.05 0.05 -0.55 8.24 7.83 2qbaH1 VAL 9 HA 0.08 -0.05 0.36 -0.75 4.13 3.76 2qbaH1 VAL 9 HB 0.00 0.13 0.12 -0.04 2.12 2.33 2qbaH1 VAL 9 HG13 0.00 -0.00 -0.29 -0.04 0.97 0.64 2qbaH1 VAL 9 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.66 2qbaH1 ALA 10 H 0.11 0.07 0.04 -0.55 8.40 8.08 2qbaH1 ALA 10 HA 0.05 0.13 0.29 -0.75 4.34 4.06 2qbaH1 ALA 10 HB3 0.07 0.03 0.16 -0.04 1.41 1.64 2qbaH1 ASN 11 H 0.06 0.11 0.09 -0.55 8.53 8.24 2qbaH1 ASN 11 HA 0.04 0.12 0.38 -0.75 4.76 4.54 2qbaH1 ASN 11 HB2 0.05 -0.01 0.11 -0.04 2.88 2.99 2qbaH1 ASN 11 HB3 0.04 0.05 0.22 -0.04 2.79 3.06 2qbaH1 ASN 11 HD21 0.02 0.00 0.03 -0.04 7.03 7.04 2qbaH1 ASN 11 HD22 0.02 0.03 0.06 -0.04 7.74 7.81 2qbaH1 LEU 12 H 0.05 0.52 -0.87 -0.55 8.37 7.52 2qbaH1 LEU 12 HA 0.03 0.08 0.37 -0.75 4.35 4.08 2qbaH1 LEU 12 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 2qbaH1 LEU 12 HB3 0.07 0.15 -0.15 -0.04 1.64 1.67 2qbaH1 LEU 12 HG 0.05 -0.02 -0.34 -0.04 1.64 1.29 2qbaH1 LEU 12 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.76 2qbaH1 LEU 12 HD23 0.30 -0.05 -0.25 -0.04 0.89 0.84 2qbaH1 GLY 13 H 0.02 0.41 0.28 -0.55 8.43 8.60 2qbaH1 GLY 13 HA2 -0.00 -0.02 1.03 -0.51 4.01 4.50 2qbaH1 GLY 13 HA3 0.01 0.64 0.75 -0.51 4.01 4.90 2qbaH1 SER 14 H -0.00 -0.21 0.41 -0.55 8.46 8.11 2qbaH1 SER 14 HA 0.00 0.04 0.37 -0.75 4.49 4.15 2qbaH1 SER 14 HB2 0.00 0.34 -0.04 -0.04 3.95 4.21 2qbaH1 SER 14 HB3 0.00 -0.09 -0.27 -0.04 3.93 3.54 2qbaH1 LEU 15 H -0.01 -0.14 0.30 -0.55 8.37 7.98 2qbaH1 LEU 15 HA -0.01 -0.26 0.34 -0.75 4.35 3.67 2qbaH1 LEU 15 HB2 -0.00 -0.03 -0.19 -0.04 1.64 1.37 2qbaH1 LEU 15 HB3 -0.00 0.32 0.18 -0.04 1.64 2.09 2qbaH1 LEU 15 HG -0.00 -0.01 -0.08 -0.04 1.64 1.50 2qbaH1 LEU 15 HD13 -0.00 0.01 -0.28 -0.04 0.93 0.61 2qbaH1 LEU 15 HD23 -0.00 -0.04 -0.30 -0.04 0.89 0.50 2qbaH1 GLY 16 H -0.00 -0.01 -0.29 -0.55 8.43 7.58 2qbaH1 GLY 16 HA2 0.01 0.05 0.18 -0.51 4.01 3.74 2qbaH1 GLY 16 HA3 0.00 0.14 0.41 -0.51 4.01 4.05 2qbaH1 ASP 17 H -0.00 -0.08 0.02 -0.55 8.40 7.79 2qbaH1 ASP 17 HA 0.00 0.16 0.62 -0.75 4.63 4.65 2qbaH1 ASP 17 HB2 -0.00 -0.03 -0.13 -0.04 2.71 2.51 2qbaH1 ASP 17 HB3 0.00 0.07 -0.14 -0.04 2.70 2.59 2qbaH1 GLN 18 H 0.01 0.19 0.02 -0.55 8.47 8.15 2qbaH1 GLN 18 HA 0.00 0.18 0.34 -0.75 4.36 4.13 2qbaH1 GLN 18 HB2 0.01 -0.04 0.01 -0.04 2.15 2.08 2qbaH1 GLN 18 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2qbaH1 GLN 18 HG2 0.01 0.07 -0.35 -0.04 2.40 2.08 2qbaH1 GLN 18 HG3 0.01 -0.12 -0.26 -0.04 2.39 1.98 2qbaH1 GLN 18 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2qbaH1 GLN 18 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 2qbaH1 VAL 19 H -0.00 0.56 0.17 -0.55 8.24 8.42 2qbaH1 VAL 19 HA 0.01 0.08 0.91 -0.75 4.13 4.37 2qbaH1 VAL 19 HB 0.01 0.05 -0.06 -0.04 2.12 2.08 2qbaH1 VAL 19 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.63 2qbaH1 VAL 19 HG23 -0.01 0.07 0.05 -0.04 0.95 1.03 2qbaH1 ASN 20 H 0.01 0.08 0.11 -0.55 8.53 8.18 2qbaH1 ASN 20 HA 0.01 0.06 0.46 -0.75 4.76 4.55 2qbaH1 ASN 20 HB2 0.01 -0.07 0.09 -0.04 2.88 2.87 2qbaH1 ASN 20 HB3 0.02 -0.02 0.07 -0.04 2.79 2.82 2qbaH1 ASN 20 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2qbaH1 ASN 20 HD22 0.01 -0.07 -0.03 -0.04 7.74 7.61 2qbaH1 VAL 21 H 0.02 0.90 0.40 -0.55 8.24 9.02 2qbaH1 VAL 21 HA 0.07 0.09 0.81 -0.75 4.13 4.34 2qbaH1 VAL 21 HB 0.02 0.12 -0.14 -0.04 2.12 2.08 2qbaH1 VAL 21 HG13 -0.01 0.06 -0.15 -0.04 0.97 0.83 2qbaH1 VAL 21 HG23 0.20 -0.07 0.08 -0.04 0.95 1.12 2qbaH1 LYS 22 H 0.14 0.11 0.14 -0.55 8.42 8.26 2qbaH1 LYS 22 HA 0.06 0.13 0.51 -0.75 4.32 4.27 2qbaH1 LYS 22 HB2 0.11 -0.03 0.15 -0.04 1.87 2.06 2qbaH1 LYS 22 HB3 0.06 -0.07 0.09 -0.04 1.79 1.82 2qbaH1 LYS 22 HG2 0.04 0.06 0.03 -0.04 1.46 1.56 2qbaH1 LYS 22 HG3 0.06 0.04 0.09 -0.04 1.46 1.61 2qbaH1 LYS 22 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2qbaH1 LYS 22 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 2qbaH1 LYS 22 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2qbaH1 LYS 22 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2qbaH1 ALA 23 H 0.05 0.21 0.21 -0.55 8.40 8.32 2qbaH1 ALA 23 HA 0.05 0.07 0.36 -0.75 4.34 4.07 2qbaH1 ALA 23 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2qbaH1 GLY 24 H 0.06 -0.04 -0.44 -0.55 8.43 7.47 2qbaH1 GLY 24 HA2 0.06 0.20 0.47 -0.51 4.01 4.22 2qbaH1 GLY 24 HA3 0.04 -0.02 0.20 -0.51 4.01 3.73 2qbaH1 TYR 25 H 0.19 0.25 -0.29 -0.55 8.29 7.90 2qbaH1 TYR 25 HA 0.06 0.08 0.44 -0.75 4.56 4.38 2qbaH1 TYR 25 HB2 0.03 -0.11 0.10 -0.04 3.06 3.05 2qbaH1 TYR 25 HB3 0.05 0.14 0.01 -0.04 2.98 3.14 2qbaH1 TYR 25 HD2 0.11 -0.03 0.08 -0.04 7.15 7.26 2qbaH1 TYR 25 HE2 0.24 0.01 -0.06 -0.04 6.85 6.99 2qbaH1 ALA 26 H 0.13 0.28 -0.27 -0.55 8.40 7.99 2qbaH1 ALA 26 HA 0.03 -0.12 0.52 -0.75 4.34 4.02 2qbaH1 ALA 26 HB3 0.01 0.03 -0.07 -0.04 1.41 1.34 2qbaH1 ARG 27 H 0.02 0.08 0.04 -0.55 8.46 8.04 2qbaH1 ARG 27 HA 0.02 -0.02 0.30 -0.75 4.34 3.89 2qbaH1 ARG 27 HB2 0.03 0.26 -0.27 -0.04 1.90 1.88 2qbaH1 ARG 27 HB3 0.03 0.02 0.21 -0.04 1.80 2.02 2qbaH1 ARG 27 HG2 0.01 -0.07 -0.06 -0.04 1.67 1.51 2qbaH1 ARG 27 HG3 0.01 0.02 -0.01 -0.04 1.67 1.66 2qbaH1 ARG 27 HD2 0.01 0.05 0.07 -0.04 3.22 3.30 2qbaH1 ARG 27 HD3 0.00 -0.07 0.07 -0.04 3.22 3.19 2qbaH1 ASN 28 H 0.09 -0.49 -0.70 -0.55 8.53 6.89 2qbaH1 ASN 28 HA 0.09 0.08 0.44 -0.75 4.76 4.62 2qbaH1 ASN 28 HB2 0.12 0.32 -0.36 -0.04 2.88 2.91 2qbaH1 ASN 28 HB3 0.13 -0.07 -0.07 -0.04 2.79 2.74 2qbaH1 ASN 28 HD21 0.04 -0.10 0.03 -0.04 7.03 6.95 2qbaH1 ASN 28 HD22 0.05 0.08 0.04 -0.04 7.74 7.87 2qbaH1 PHE 29 H 0.17 -0.31 -0.10 -0.55 8.34 7.55 2qbaH1 PHE 29 HA 0.05 0.21 0.37 -0.75 4.62 4.50 2qbaH1 PHE 29 HB2 0.11 0.17 -0.21 -0.04 3.15 3.18 2qbaH1 PHE 29 HB3 0.29 0.03 0.04 -0.04 3.06 3.37 2qbaH1 PHE 29 HD2 0.23 0.04 -0.04 -0.04 7.28 7.47 2qbaH1 PHE 29 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.35 2qbaH1 PHE 29 HZ 0.06 -0.03 -0.03 -0.04 7.32 7.27 2qbaH1 LEU 30 H 0.19 0.87 0.23 -0.55 8.37 9.11 2qbaH1 LEU 30 HA -0.21 0.07 0.27 -0.75 4.35 3.73 2qbaH1 LEU 30 HB2 -0.16 -0.02 -0.26 -0.04 1.64 1.16 2qbaH1 LEU 30 HB3 -0.20 0.01 -0.15 -0.04 1.64 1.27 2qbaH1 LEU 30 HG -1.79 -0.00 -0.10 -0.04 1.64 -0.29 2qbaH1 LEU 30 HD13 -0.45 0.02 -0.11 -0.04 0.93 0.35 2qbaH1 LEU 30 HD23 -0.34 0.00 -0.07 -0.04 0.89 0.44 2qbaH1 VAL 31 H -0.03 -0.17 -0.87 -0.55 8.24 6.61 2qbaH1 VAL 31 HA -0.07 0.09 0.74 -0.75 4.13 4.14 2qbaH1 VAL 31 HB -0.01 -0.03 0.16 -0.04 2.12 2.19 2qbaH1 VAL 31 HG13 -0.03 0.08 0.07 -0.04 0.97 1.04 2qbaH1 VAL 31 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.64 2qbaH1 PRO 32 HA -0.02 0.02 0.25 -0.51 4.44 4.18 2qbaH1 PRO 32 HB2 0.02 0.02 -0.20 -0.04 2.28 2.08 2qbaH1 PRO 32 HB3 0.01 0.10 0.02 -0.04 2.02 2.11 2qbaH1 PRO 32 HG2 0.02 0.10 -0.16 -0.04 2.03 1.95 2qbaH1 PRO 32 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 2qbaH1 PRO 32 HD2 0.00 -0.21 0.04 -0.04 3.68 3.47 2qbaH1 PRO 32 HD3 -0.01 0.16 0.15 -0.04 3.65 3.91 2qbaH1 GLN 33 H -0.06 -0.08 -0.31 -0.55 8.47 7.48 2qbaH1 GLN 33 HA -0.06 -0.03 0.37 -0.75 4.36 3.89 2qbaH1 GLN 33 HB2 -0.16 0.33 -0.16 -0.04 2.15 2.11 2qbaH1 GLN 33 HB3 -0.25 -0.02 -0.09 -0.04 2.02 1.62 2qbaH1 GLN 33 HG2 -0.14 -0.06 -0.01 -0.04 2.40 2.14 2qbaH1 GLN 33 HG3 -0.06 -0.07 0.14 -0.04 2.39 2.35 2qbaH1 GLN 33 HE21 0.09 -0.04 0.04 -0.04 6.97 7.02 2qbaH1 GLN 33 HE22 0.01 -0.05 0.05 -0.04 7.69 7.66 2qbaH1 GLY 34 H -0.12 0.38 -0.04 -0.55 8.43 8.11 2qbaH1 GLY 34 HA2 -0.06 -0.05 0.33 -0.51 4.01 3.71 2qbaH1 GLY 34 HA3 -0.06 0.23 0.95 -0.51 4.01 4.61 2qbaH1 LYS 35 H -0.09 -0.04 0.25 -0.55 8.42 7.98 2qbaH1 LYS 35 HA -0.08 0.04 0.51 -0.75 4.32 4.03 2qbaH1 LYS 35 HB2 -0.19 0.16 -0.06 -0.04 1.87 1.73 2qbaH1 LYS 35 HB3 -0.13 -0.12 0.08 -0.04 1.79 1.58 2qbaH1 LYS 35 HG2 -0.19 0.18 -0.64 -0.04 1.46 0.76 2qbaH1 LYS 35 HG3 -0.32 0.00 -0.16 -0.04 1.46 0.94 2qbaH1 LYS 35 HD2 -0.07 -0.15 0.05 -0.04 1.69 1.48 2qbaH1 LYS 35 HD3 -0.08 0.13 0.08 -0.04 1.68 1.77 2qbaH1 LYS 35 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2qbaH1 LYS 35 HE3 -0.00 -0.21 0.05 -0.04 2.99 2.80 2qbaH1 ALA 36 H -0.07 -0.04 0.34 -0.55 8.40 8.08 2qbaH1 ALA 36 HA -0.04 0.11 0.27 -0.75 4.34 3.93 2qbaH1 ALA 36 HB3 -0.07 0.04 -0.11 -0.04 1.41 1.23 2qbaH1 VAL 37 H -0.02 0.77 0.19 -0.55 8.24 8.63 2qbaH1 VAL 37 HA -0.02 0.09 0.73 -0.75 4.13 4.17 2qbaH1 VAL 37 HB -0.01 0.04 -0.10 -0.04 2.12 2.01 2qbaH1 VAL 37 HG13 0.01 0.01 0.01 -0.04 0.97 0.95 2qbaH1 VAL 37 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.85 2qbaH1 PRO 38 HA -0.01 -0.00 0.38 -0.51 4.44 4.30 2qbaH1 PRO 38 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 2qbaH1 PRO 38 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 2qbaH1 PRO 38 HG2 -0.01 0.08 0.06 -0.04 2.03 2.11 2qbaH1 PRO 38 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2qbaH1 PRO 38 HD2 -0.02 0.13 0.18 -0.04 3.68 3.93 2qbaH1 PRO 38 HD3 -0.02 0.16 0.15 -0.04 3.65 3.90 2qbaH1 ALA 39 H 0.00 0.13 0.17 -0.55 8.40 8.15 2qbaH1 ALA 39 HA 0.01 0.13 0.64 -0.75 4.34 4.37 2qbaH1 ALA 39 HB3 0.01 0.02 0.21 -0.04 1.41 1.60 2qbaH1 THR 40 H 0.00 0.51 -0.11 -0.55 8.28 8.14 2qbaH1 THR 40 HA 0.00 0.26 0.73 -0.75 4.39 4.62 2qbaH1 THR 40 HB -0.02 0.04 0.19 -0.04 4.32 4.49 2qbaH1 THR 40 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.02 2qbaH1 LYS 41 H 0.03 0.21 -0.43 -0.55 8.42 7.68 2qbaH1 LYS 41 HA 0.06 -0.08 0.41 -0.75 4.32 3.96 2qbaH1 LYS 41 HB2 0.02 0.29 0.04 -0.04 1.87 2.18 2qbaH1 LYS 41 HB3 0.06 -0.02 0.02 -0.04 1.79 1.81 2qbaH1 LYS 41 HG2 0.02 0.08 -0.03 -0.04 1.46 1.49 2qbaH1 LYS 41 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 2qbaH1 LYS 41 HD2 0.01 -0.21 -0.37 -0.04 1.69 1.08 2qbaH1 LYS 41 HD3 0.00 0.10 -0.18 -0.04 1.68 1.56 2qbaH1 LYS 41 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 2qbaH1 LYS 41 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2qbaH1 LYS 42 H 0.01 1.07 -0.20 -0.55 8.42 8.75 2qbaH1 LYS 42 HA 0.18 0.05 0.35 -0.75 4.32 4.15 2qbaH1 LYS 42 HB2 -0.07 0.01 0.02 -0.04 1.87 1.79 2qbaH1 LYS 42 HB3 -0.18 0.04 0.16 -0.04 1.79 1.76 2qbaH1 LYS 42 HG2 -0.27 -0.03 0.05 -0.04 1.46 1.18 2qbaH1 LYS 42 HG3 -0.10 0.14 0.14 -0.04 1.46 1.60 2qbaH1 LYS 42 HD2 -0.14 0.00 0.04 -0.04 1.69 1.55 2qbaH1 LYS 42 HD3 -0.30 0.00 0.04 -0.04 1.68 1.38 2qbaH1 LYS 42 HE2 -0.22 -0.00 0.02 -0.04 2.99 2.74 2qbaH1 LYS 42 HE3 -0.12 0.01 0.03 -0.04 2.99 2.87 2qbaH1 ASN 43 H 0.11 -0.16 -1.43 -0.55 8.53 6.50 2qbaH1 ASN 43 HA 0.06 0.26 0.71 -0.75 4.76 5.03 2qbaH1 ASN 43 HB2 0.05 -0.08 -0.09 -0.04 2.88 2.72 2qbaH1 ASN 43 HB3 0.05 0.10 0.08 -0.04 2.79 2.97 2qbaH1 ASN 43 HD21 -0.06 -0.00 -0.19 -0.04 7.03 6.74 2qbaH1 ASN 43 HD22 -0.10 0.10 -0.12 -0.04 7.74 7.57 2qbaH1 ILE 44 H 0.16 0.60 0.05 -0.55 8.25 8.51 2qbaH1 ILE 44 HA 0.09 0.29 0.50 -0.75 4.18 4.30 2qbaH1 ILE 44 HB 0.05 0.07 0.06 -0.04 1.89 2.02 2qbaH1 ILE 44 HG12 0.05 0.08 -0.31 -0.04 1.49 1.27 2qbaH1 ILE 44 HG13 0.08 -0.13 0.10 -0.04 1.21 1.21 2qbaH1 ILE 44 HG23 0.04 0.08 -0.03 -0.04 0.93 0.98 2qbaH1 ILE 44 HD13 0.04 0.00 0.01 -0.04 0.88 0.89 2qbaH1 GLU 45 H 0.08 0.10 0.24 -0.55 8.60 8.48 2qbaH1 GLU 45 HA 0.06 0.11 0.39 -0.75 4.29 4.09 2qbaH1 GLU 45 HB2 0.08 -0.09 0.14 -0.04 2.09 2.18 2qbaH1 GLU 45 HB3 0.07 0.08 0.08 -0.04 1.99 2.18 2qbaH1 GLU 45 HG2 0.04 0.07 0.08 -0.04 2.34 2.49 2qbaH1 GLU 45 HG3 0.04 -0.06 0.10 -0.04 2.34 2.38 2qbaH1 PHE 46 H 0.23 -0.09 -0.61 -0.55 8.34 7.31 2qbaH1 PHE 46 HA 0.06 0.24 0.86 -0.75 4.62 5.02 2qbaH1 PHE 46 HB2 0.03 0.05 -0.06 -0.04 3.15 3.14 2qbaH1 PHE 46 HB3 0.03 -0.07 -0.07 -0.04 3.06 2.91 2qbaH1 PHE 46 HD2 -0.00 -0.02 -0.08 -0.04 7.28 7.13 2qbaH1 PHE 46 HE2 -0.19 0.05 -0.01 -0.04 7.38 7.19 2qbaH1 PHE 46 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 2qbaH1 PHE 47 H 0.18 -0.18 -0.28 -0.55 8.34 7.51 2qbaH1 PHE 47 HA -0.50 0.22 0.73 -0.75 4.62 4.32 2qbaH1 PHE 47 HB2 -0.01 -0.09 -0.28 -0.04 3.15 2.73 2qbaH1 PHE 47 HB3 -0.07 0.12 -0.11 -0.04 3.06 2.96 2qbaH1 PHE 47 HD2 -0.54 0.04 -0.05 -0.04 7.28 6.68 2qbaH1 PHE 47 HE2 -0.07 0.01 -0.01 -0.04 7.38 7.28 2qbaH1 PHE 47 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2qbaH1 GLU 48 H -0.04 0.22 -0.43 -0.55 8.60 7.81 2qbaH1 GLU 48 HA -0.02 0.05 0.45 -0.75 4.29 4.01 2qbaH1 GLU 48 HB2 -0.02 -0.03 -0.02 -0.04 2.09 1.98 2qbaH1 GLU 48 HB3 0.00 0.16 0.00 -0.04 1.99 2.12 2qbaH1 GLU 48 HG2 -0.06 -0.03 -0.24 -0.04 2.34 1.96 2qbaH1 GLU 48 HG3 -0.02 0.02 -0.11 -0.04 2.34 2.19 2qbaH1 ALA 49 H -0.17 0.20 -0.28 -0.55 8.40 7.60 2qbaH1 ALA 49 HA -0.11 0.04 0.24 -0.75 4.34 3.76 2qbaH1 ALA 49 HB3 -0.19 0.04 -0.02 -0.04 1.41 1.19 2qbaH1 ARG 50 H -0.24 0.32 -0.93 -0.55 8.46 7.06 2qbaH1 ARG 50 HA -0.23 0.05 0.35 -0.75 4.34 3.75 2qbaH1 ARG 50 HB2 -0.13 0.28 0.16 -0.04 1.90 2.17 2qbaH1 ARG 50 HB3 -0.08 0.01 -0.03 -0.04 1.80 1.65 2qbaH1 ARG 50 HG2 -0.05 0.04 0.05 -0.04 1.67 1.66 2qbaH1 ARG 50 HG3 -0.12 -0.01 0.02 -0.04 1.67 1.51 2qbaH1 ARG 50 HD2 -0.84 0.00 0.00 -0.04 3.22 2.34 2qbaH1 ARG 50 HD3 -0.46 -0.03 -0.03 -0.04 3.22 2.66 2qbaH1 ARG 51 H -0.08 0.43 -0.03 -0.55 8.46 8.23 2qbaH1 ARG 51 HA -0.05 0.11 0.62 -0.75 4.34 4.26 2qbaH1 ARG 51 HB2 -0.03 0.06 0.08 -0.04 1.90 1.97 2qbaH1 ARG 51 HB3 -0.03 -0.02 0.18 -0.04 1.80 1.89 2qbaH1 ARG 51 HG2 -0.02 0.06 0.05 -0.04 1.67 1.72 2qbaH1 ARG 51 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.48 2qbaH1 ARG 51 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 2qbaH1 ARG 51 HD3 -0.01 0.06 0.02 -0.04 3.22 3.26 2qbaH1 ALA 52 H -0.09 0.36 -0.87 -0.55 8.40 7.26 2qbaH1 ALA 52 HA -0.05 0.13 0.86 -0.75 4.34 4.53 2qbaH1 ALA 52 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 2qbaH1 GLU 53 H -0.08 0.41 -0.06 -0.55 8.60 8.33 2qbaH1 GLU 53 HA -0.06 0.09 0.77 -0.75 4.29 4.34 2qbaH1 GLU 53 HB2 -0.11 0.12 0.08 -0.04 2.09 2.14 2qbaH1 GLU 53 HB3 -0.09 0.05 0.11 -0.04 1.99 2.02 2qbaH1 GLU 53 HG2 -0.06 -0.00 0.11 -0.04 2.34 2.34 2qbaH1 GLU 53 HG3 -0.06 -0.02 0.11 -0.04 2.34 2.33 2qbaH1 LEU 54 H -0.05 -0.03 -0.61 -0.55 8.37 7.14 2qbaH1 LEU 54 HA -0.04 0.26 0.82 -0.75 4.35 4.64 2qbaH1 LEU 54 HB2 -0.03 -0.27 0.22 -0.04 1.64 1.51 2qbaH1 LEU 54 HB3 -0.03 0.09 0.13 -0.04 1.64 1.78 2qbaH1 LEU 54 HG -0.05 -0.11 0.02 -0.04 1.64 1.45 2qbaH1 LEU 54 HD13 -0.04 0.02 0.04 -0.04 0.93 0.91 2qbaH1 LEU 54 HD23 -0.05 0.04 -0.23 -0.04 0.89 0.61 2qbaH1 GLU 55 H -0.03 0.18 0.08 -0.55 8.60 8.29 2qbaH1 GLU 55 HA -0.03 0.18 0.31 -0.75 4.29 3.99 2qbaH1 GLU 55 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.15 2qbaH1 GLU 55 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2qbaH1 GLU 55 HG2 -0.03 0.04 0.09 -0.04 2.34 2.40 2qbaH1 GLU 55 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2qbaH1 ALA 56 H -0.03 -0.08 -0.63 -0.55 8.40 7.11 2qbaH1 ALA 56 HA -0.03 0.09 0.35 -0.75 4.34 4.00 2qbaH1 ALA 56 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.42 2qbaH1 LYS 57 H -0.04 0.25 -0.11 -0.55 8.42 7.96 2qbaH1 LYS 57 HA -0.03 0.01 0.43 -0.75 4.32 3.98 2qbaH1 LYS 57 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.82 2qbaH1 LYS 57 HB3 -0.04 0.27 0.26 -0.04 1.79 2.24 2qbaH1 LYS 57 HG2 -0.05 -0.08 0.09 -0.04 1.46 1.38 2qbaH1 LYS 57 HG3 -0.04 -0.01 -0.21 -0.04 1.46 1.16 2qbaH1 LYS 57 HD2 -0.03 -0.14 -0.30 -0.04 1.69 1.18 2qbaH1 LYS 57 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2qbaH1 LYS 57 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.82 2qbaH1 LYS 57 HE3 -0.04 0.11 0.02 -0.04 2.99 3.04 2qbaH1 LEU 58 H -0.03 0.66 -0.29 -0.55 8.37 8.15 2qbaH1 LEU 58 HA -0.03 -0.12 0.49 -0.75 4.35 3.94 2qbaH1 LEU 58 HB2 -0.03 0.00 -0.01 -0.04 1.64 1.56 2qbaH1 LEU 58 HB3 -0.03 0.13 -0.11 -0.04 1.64 1.58 2qbaH1 LEU 58 HG -0.04 -0.04 -0.11 -0.04 1.64 1.41 2qbaH1 LEU 58 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2qbaH1 LEU 58 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2qbaH1 ALA 59 H -0.03 -0.23 0.24 -0.55 8.40 7.83 2qbaH1 ALA 59 HA -0.05 0.01 0.34 -0.75 4.34 3.88 2qbaH1 ALA 59 HB3 -0.04 0.12 -0.01 -0.04 1.41 1.44 2qbaH1 GLU 60 H -0.03 -0.23 0.32 -0.55 8.60 8.11 2qbaH1 GLU 60 HA -0.03 0.16 0.59 -0.75 4.29 4.26 2qbaH1 GLU 60 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.02 2qbaH1 GLU 60 HB3 -0.02 0.13 0.02 -0.04 1.99 2.07 2qbaH1 GLU 60 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.25 2qbaH1 GLU 60 HG3 -0.03 0.05 -0.10 -0.04 2.34 2.22 2qbaH1 VAL 61 H -0.02 0.32 0.32 -0.55 8.24 8.30 2qbaH1 VAL 61 HA -0.02 0.15 0.59 -0.75 4.13 4.10 2qbaH1 VAL 61 HB -0.02 0.03 0.16 -0.04 2.12 2.25 2qbaH1 VAL 61 HG13 -0.02 0.07 -0.09 -0.04 0.97 0.89 2qbaH1 VAL 61 HG23 -0.02 0.00 0.09 -0.04 0.95 0.99 2qbaH1 LEU 62 H -0.03 -0.10 -0.23 -0.55 8.37 7.47 2qbaH1 LEU 62 HA -0.02 0.16 0.33 -0.75 4.35 4.07 2qbaH1 LEU 62 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.63 2qbaH1 LEU 62 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 2qbaH1 LEU 62 HG -0.04 -0.28 0.05 -0.04 1.64 1.33 2qbaH1 LEU 62 HD13 -0.04 0.02 -0.49 -0.04 0.93 0.38 2qbaH1 LEU 62 HD23 -0.06 0.05 -0.32 -0.04 0.89 0.52 2qbaH1 ALA 63 H -0.01 0.61 -0.68 -0.55 8.40 7.77 2qbaH1 ALA 63 HA -0.01 -0.07 0.25 -0.75 4.34 3.77 2qbaH1 ALA 63 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 2qbaH1 ALA 64 H 0.01 -0.02 0.09 -0.55 8.40 7.94 2qbaH1 ALA 64 HA 0.02 0.15 0.42 -0.75 4.34 4.18 2qbaH1 ALA 64 HB3 0.04 0.06 0.03 -0.04 1.41 1.50 2qbaH1 ALA 65 H 0.10 0.26 0.13 -0.55 8.40 8.34 2qbaH1 ALA 65 HA 0.10 0.15 0.57 -0.75 4.34 4.40 2qbaH1 ALA 65 HB3 0.16 0.04 0.08 -0.04 1.41 1.65 2qbaH1 ASN 66 H 0.04 0.10 -0.34 -0.55 8.53 7.78 2qbaH1 ASN 66 HA -0.01 0.07 0.35 -0.75 4.76 4.42 2qbaH1 ASN 66 HB2 -0.05 0.08 -0.02 -0.04 2.88 2.85 2qbaH1 ASN 66 HB3 -0.09 0.05 -0.00 -0.04 2.79 2.70 2qbaH1 ASN 66 HD21 -0.02 -0.08 -0.45 -0.04 7.03 6.44 2qbaH1 ASN 66 HD22 -0.04 0.01 -0.34 -0.04 7.74 7.32 2qbaH1 ALA 67 H 0.04 0.21 -0.60 -0.55 8.40 7.50 2qbaH1 ALA 67 HA 0.01 0.20 0.84 -0.75 4.34 4.63 2qbaH1 ALA 67 HB3 0.01 0.05 -0.04 -0.04 1.41 1.38 2qbaH1 ARG 68 H 0.08 0.53 -0.17 -0.55 8.46 8.34 2qbaH1 ARG 68 HA 0.08 0.06 0.42 -0.75 4.34 4.15 2qbaH1 ARG 68 HB2 0.14 0.05 0.22 -0.04 1.90 2.27 2qbaH1 ARG 68 HB3 0.33 0.07 0.04 -0.04 1.80 2.21 2qbaH1 ARG 68 HG2 0.11 -0.08 0.18 -0.04 1.67 1.84 2qbaH1 ARG 68 HG3 0.12 -0.01 0.15 -0.04 1.67 1.89 2qbaH1 ARG 68 HD2 0.17 -0.02 0.02 -0.04 3.22 3.35 2qbaH1 ARG 68 HD3 0.56 0.00 0.04 -0.04 3.22 3.77 2qbaH1 ALA 69 H 0.06 0.06 -0.20 -0.55 8.40 7.77 2qbaH1 ALA 69 HA 0.12 0.38 0.54 -0.75 4.34 4.63 2qbaH1 ALA 69 HB3 -0.01 -0.07 -0.05 -0.04 1.41 1.24 2qbaH1 GLU 70 H 0.02 0.07 -0.36 -0.55 8.60 7.79 2qbaH1 GLU 70 HA 0.01 0.16 0.65 -0.75 4.29 4.36 2qbaH1 GLU 70 HB2 0.00 0.00 0.11 -0.04 2.09 2.17 2qbaH1 GLU 70 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2qbaH1 GLU 70 HG2 0.01 0.21 0.09 -0.04 2.34 2.60 2qbaH1 GLU 70 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 2qbaH1 LYS 71 H 0.02 0.20 -0.49 -0.55 8.42 7.59 2qbaH1 LYS 71 HA -0.01 0.12 0.82 -0.75 4.32 4.50 2qbaH1 LYS 71 HB2 0.02 0.14 -0.03 -0.04 1.87 1.96 2qbaH1 LYS 71 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 2qbaH1 LYS 71 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.34 2qbaH1 LYS 71 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 2qbaH1 LYS 71 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2qbaH1 LYS 71 HD3 0.01 0.08 -0.16 -0.04 1.68 1.56 2qbaH1 LYS 71 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.89 2qbaH1 LYS 71 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 2qbaH1 ILE 72 H -0.01 0.50 0.09 -0.55 8.25 8.29 2qbaH1 ILE 72 HA -0.09 0.02 0.82 -0.75 4.18 4.18 2qbaH1 ILE 72 HB -0.29 -0.03 0.11 -0.04 1.89 1.64 2qbaH1 ILE 72 HG12 -0.32 -0.00 0.00 -0.04 1.49 1.13 2qbaH1 ILE 72 HG13 -0.13 0.00 -0.23 -0.04 1.21 0.81 2qbaH1 ILE 72 HG23 -0.02 0.08 0.25 -0.04 0.93 1.19 2qbaH1 ILE 72 HD13 -0.27 -0.01 -0.02 -0.04 0.88 0.54 2qbaH1 ASN 73 H -0.05 -0.22 0.24 -0.55 8.53 7.95 2qbaH1 ASN 73 HA -0.02 0.06 0.38 -0.75 4.76 4.42 2qbaH1 ASN 73 HB2 -0.01 -0.06 0.10 -0.04 2.88 2.88 2qbaH1 ASN 73 HB3 -0.00 0.15 0.16 -0.04 2.79 3.06 2qbaH1 ASN 73 HD21 -0.00 0.18 -0.33 -0.04 7.03 6.84 2qbaH1 ASN 73 HD22 0.00 -0.02 -0.19 -0.04 7.74 7.50 2qbaH1 ALA 74 H -0.04 -0.08 0.15 -0.55 8.40 7.88 2qbaH1 ALA 74 HA -0.02 0.18 0.76 -0.75 4.34 4.50 2qbaH1 ALA 74 HB3 -0.03 0.03 0.17 -0.04 1.41 1.54 2qbaH1 LEU 75 H -0.02 0.35 -0.33 -0.55 8.37 7.82 2qbaH1 LEU 75 HA -0.03 0.22 0.85 -0.75 4.35 4.63 2qbaH1 LEU 75 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 2qbaH1 LEU 75 HB3 -0.03 0.06 -0.01 -0.04 1.64 1.61 2qbaH1 LEU 75 HG -0.05 -0.16 -0.32 -0.04 1.64 1.07 2qbaH1 LEU 75 HD13 -0.05 0.02 0.00 -0.04 0.93 0.87 2qbaH1 LEU 75 HD23 -0.08 0.07 -0.20 -0.04 0.89 0.64 2qbaH1 GLU 76 H -0.02 0.21 -0.07 -0.55 8.60 8.17 2qbaH1 GLU 76 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 2qbaH1 GLU 76 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 2qbaH1 GLU 76 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 2qbaH1 GLU 76 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 2qbaH1 GLU 76 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2qbaH1 THR 77 H -0.01 0.12 0.29 -0.55 8.28 8.13 2qbaH1 THR 77 HA -0.00 -0.01 0.39 -0.75 4.39 4.02 2qbaH1 THR 77 HB -0.00 0.06 -0.00 -0.04 4.32 4.34 2qbaH1 THR 77 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.11 2qbaH1 VAL 78 H -0.01 0.17 0.01 -0.55 8.24 7.86 2qbaH1 VAL 78 HA -0.01 0.20 0.90 -0.75 4.13 4.46 2qbaH1 VAL 78 HB -0.02 -0.03 -0.03 -0.04 2.12 2.00 2qbaH1 VAL 78 HG13 -0.02 0.00 -0.06 -0.04 0.97 0.85 2qbaH1 VAL 78 HG23 -0.02 0.01 -0.44 -0.04 0.95 0.46 2qbaH1 THR 79 H -0.01 0.16 -0.06 -0.55 8.28 7.82 2qbaH1 THR 79 HA -0.01 0.28 0.44 -0.75 4.39 4.34 2qbaH1 THR 79 HB 0.02 0.00 0.05 -0.04 4.32 4.35 2qbaH1 THR 79 HG23 0.02 0.04 -0.29 -0.04 1.22 0.95 2qbaH1 ILE 80 H -0.03 0.27 0.14 -0.55 8.25 8.08 2qbaH1 ILE 80 HA -0.00 0.04 0.32 -0.75 4.18 3.79 2qbaH1 ILE 80 HB -0.03 -0.04 0.00 -0.04 1.89 1.78 2qbaH1 ILE 80 HG12 -0.02 0.03 0.02 -0.04 1.49 1.48 2qbaH1 ILE 80 HG13 -0.04 0.04 0.08 -0.04 1.21 1.25 2qbaH1 ILE 80 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 2qbaH1 ILE 80 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.70 2qbaH1 ALA 81 H 0.01 0.17 0.11 -0.55 8.40 8.14 2qbaH1 ALA 81 HA 0.04 0.12 0.90 -0.75 4.34 4.64 2qbaH1 ALA 81 HB3 0.03 -0.03 0.18 -0.04 1.41 1.55 2qbaH1 SER 82 H 0.06 0.20 -0.03 -0.55 8.46 8.14 2qbaH1 SER 82 HA 0.05 0.11 0.53 -0.75 4.49 4.43 2qbaH1 SER 82 HB2 0.07 -0.05 -0.02 -0.04 3.95 3.91 2qbaH1 SER 82 HB3 0.07 0.27 0.04 -0.04 3.93 4.27 2qbaH1 LYS 83 H 0.06 0.29 -0.63 -0.55 8.42 7.58 2qbaH1 LYS 83 HA 0.09 0.16 0.41 -0.75 4.32 4.22 2qbaH1 LYS 83 HB2 0.15 0.08 -0.30 -0.04 1.87 1.76 2qbaH1 LYS 83 HB3 0.16 -0.09 0.05 -0.04 1.79 1.88 2qbaH1 LYS 83 HG2 -0.03 0.06 0.01 -0.04 1.46 1.45 2qbaH1 LYS 83 HG3 -0.10 0.01 -0.07 -0.04 1.46 1.26 2qbaH1 LYS 83 HD2 -0.18 -0.01 0.01 -0.04 1.69 1.46 2qbaH1 LYS 83 HD3 -0.19 -0.01 0.00 -0.04 1.68 1.45 2qbaH1 LYS 83 HE2 -0.51 0.03 -0.03 -0.04 2.99 2.43 2qbaH1 LYS 83 HE3 -1.46 -0.04 -0.05 -0.04 2.99 1.40 2qbaH1 ALA 84 H 0.14 0.63 -0.16 -0.55 8.40 8.47 2qbaH1 ALA 84 HA 0.08 0.21 0.91 -0.75 4.34 4.78 2qbaH1 ALA 84 HB3 0.05 -0.04 -0.24 -0.04 1.41 1.14 2qbaH1 GLY 85 H -0.18 0.39 0.04 -0.55 8.43 8.14 2qbaH1 GLY 85 HA2 0.07 0.11 0.49 -0.51 4.01 4.17 2qbaH1 GLY 85 HA3 0.27 -0.04 0.26 -0.51 4.01 3.99 2qbaH1 ASP 86 H 0.03 0.18 0.07 -0.55 8.40 8.13 2qbaH1 ASP 86 HA -0.06 0.07 0.30 -0.75 4.63 4.20 2qbaH1 ASP 86 HB2 -0.36 0.07 -0.28 -0.04 2.71 2.11 2qbaH1 ASP 86 HB3 -0.16 0.06 0.19 -0.04 2.70 2.75 2qbaH1 GLU 87 H -0.01 0.06 -0.13 -0.55 8.60 7.97 2qbaH1 GLU 87 HA -0.01 0.01 0.24 -0.75 4.29 3.79 2qbaH1 GLU 87 HB2 -0.01 -0.10 -0.35 -0.04 2.09 1.59 2qbaH1 GLU 87 HB3 -0.02 0.15 0.08 -0.04 1.99 2.16 2qbaH1 GLU 87 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 2qbaH1 GLU 87 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2qbaH1 GLY 88 H -0.06 0.08 -0.65 -0.55 8.43 7.26 2qbaH1 GLY 88 HA2 -0.03 -0.04 0.18 -0.51 4.01 3.62 2qbaH1 GLY 88 HA3 -0.03 0.18 0.83 -0.51 4.01 4.48 2qbaH1 LYS 89 H -0.12 0.45 0.12 -0.55 8.42 8.32 2qbaH1 LYS 89 HA -0.08 0.22 0.86 -0.75 4.32 4.58 2qbaH1 LYS 89 HB2 -0.18 0.03 0.11 -0.04 1.87 1.79 2qbaH1 LYS 89 HB3 -0.13 -0.23 0.26 -0.04 1.79 1.65 2qbaH1 LYS 89 HG2 -0.07 -0.00 -0.42 -0.04 1.46 0.93 2qbaH1 LYS 89 HG3 -0.08 -0.02 -0.02 -0.04 1.46 1.30 2qbaH1 LYS 89 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.57 2qbaH1 LYS 89 HD3 -0.06 -0.07 0.07 -0.04 1.68 1.58 2qbaH1 LYS 89 HE2 -0.05 0.29 0.11 -0.04 2.99 3.30 2qbaH1 LYS 89 HE3 -0.04 -0.08 0.09 -0.04 2.99 2.92 2qbaH1 LEU 90 H -0.18 0.23 0.19 -0.55 8.37 8.06 2qbaH1 LEU 90 HA -0.27 0.03 0.90 -0.75 4.35 4.26 2qbaH1 LEU 90 HB2 -0.05 -0.17 -0.06 -0.04 1.64 1.32 2qbaH1 LEU 90 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 2qbaH1 LEU 90 HG 0.08 0.48 0.01 -0.04 1.64 2.17 2qbaH1 LEU 90 HD13 -0.00 0.07 -0.13 -0.04 0.93 0.83 2qbaH1 LEU 90 HD23 0.04 0.06 0.06 -0.04 0.89 1.02 2qbaH1 PHE 91 H 0.27 0.57 0.34 -0.55 8.34 8.96 2qbaH1 PHE 91 HA 0.00 0.14 0.82 -0.75 4.62 4.83 2qbaH1 PHE 91 HB2 0.00 0.06 0.01 -0.04 3.15 3.18 2qbaH1 PHE 91 HB3 0.00 -0.02 0.11 -0.04 3.06 3.11 2qbaH1 PHE 91 HD2 0.00 0.25 0.01 -0.04 7.28 7.51 2qbaH1 PHE 91 HE2 0.00 -0.00 -0.36 -0.04 7.38 6.98 2qbaH1 PHE 91 HZ 0.00 -0.11 -0.08 -0.04 7.32 7.10 2qbaH1 GLY 92 H 0.13 0.29 0.19 -0.55 8.43 8.49 2qbaH1 GLY 92 HA2 0.06 0.05 0.64 -0.51 4.01 4.25 2qbaH1 GLY 92 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 2qbaH1 SER 93 H 0.04 0.08 0.08 -0.55 8.46 8.11 2qbaH1 SER 93 HA 0.03 0.17 0.60 -0.75 4.49 4.54 2qbaH1 SER 93 HB2 0.02 -0.07 -0.00 -0.04 3.95 3.87 2qbaH1 SER 93 HB3 0.02 0.23 0.10 -0.04 3.93 4.24 2qbaH1 ILE 94 H 0.05 0.39 0.18 -0.55 8.25 8.33 2qbaH1 ILE 94 HA 0.07 0.09 0.67 -0.75 4.18 4.26 2qbaH1 ILE 94 HB 0.19 -0.03 0.07 -0.04 1.89 2.08 2qbaH1 ILE 94 HG12 0.10 0.05 -0.02 -0.04 1.49 1.58 2qbaH1 ILE 94 HG13 0.29 0.03 -0.06 -0.04 1.21 1.42 2qbaH1 ILE 94 HG23 0.12 0.03 -0.04 -0.04 0.93 0.99 2qbaH1 ILE 94 HD13 0.08 -0.00 -0.20 -0.04 0.88 0.72 2qbaH1 GLY 95 H 0.05 0.10 0.07 -0.55 8.43 8.10 2qbaH1 GLY 95 HA2 0.05 0.26 0.73 -0.51 4.01 4.53 2qbaH1 GLY 95 HA3 0.03 -0.03 0.31 -0.51 4.01 3.82 2qbaH1 THR 96 H 0.02 0.15 0.17 -0.55 8.28 8.08 2qbaH1 THR 96 HA 0.03 0.26 0.84 -0.75 4.39 4.77 2qbaH1 THR 96 HB 0.01 0.24 0.05 -0.04 4.32 4.58 2qbaH1 THR 96 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2qbaH1 ARG 97 H 0.02 0.09 0.09 -0.55 8.46 8.11 2qbaH1 ARG 97 HA 0.02 0.09 0.35 -0.75 4.34 4.04 2qbaH1 ARG 97 HB2 0.01 0.04 0.11 -0.04 1.90 2.01 2qbaH1 ARG 97 HB3 0.02 -0.01 0.03 -0.04 1.80 1.79 2qbaH1 ARG 97 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 2qbaH1 ARG 97 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 2qbaH1 ARG 97 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 2qbaH1 ARG 97 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.16 2qbaH1 ASP 98 H 0.02 0.03 -0.71 -0.55 8.40 7.20 2qbaH1 ASP 98 HA 0.01 0.15 0.59 -0.75 4.63 4.63 2qbaH1 ASP 98 HB2 -0.00 0.04 -0.04 -0.04 2.71 2.67 2qbaH1 ASP 98 HB3 0.01 0.02 -0.08 -0.04 2.70 2.62 2qbaH1 ILE 99 H 0.03 0.44 -0.18 -0.55 8.25 7.99 2qbaH1 ILE 99 HA 0.04 0.07 0.38 -0.75 4.18 3.91 2qbaH1 ILE 99 HB 0.09 -0.09 0.31 -0.04 1.89 2.16 2qbaH1 ILE 99 HG12 0.04 -0.12 0.38 -0.04 1.49 1.74 2qbaH1 ILE 99 HG13 0.05 0.03 0.08 -0.04 1.21 1.33 2qbaH1 ILE 99 HG23 0.27 0.06 -0.03 -0.04 0.93 1.19 2qbaH1 ILE 99 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 2qbaH1 ALA 100 H 0.05 0.14 -0.22 -0.55 8.40 7.83 2qbaH1 ALA 100 HA 0.05 0.15 0.43 -0.75 4.34 4.22 2qbaH1 ALA 100 HB3 0.06 -0.04 -0.42 -0.04 1.41 0.97 2qbaH1 ASP 101 H 0.02 0.09 -0.49 -0.55 8.40 7.46 2qbaH1 ASP 101 HA 0.00 0.10 0.67 -0.75 4.63 4.65 2qbaH1 ASP 101 HB2 0.01 0.19 0.16 -0.04 2.71 3.03 2qbaH1 ASP 101 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 2qbaH1 ALA 102 H -0.00 0.40 -0.34 -0.55 8.40 7.91 2qbaH1 ALA 102 HA -0.01 0.04 0.38 -0.75 4.34 3.99 2qbaH1 ALA 102 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 2qbaH1 VAL 103 H -0.01 0.34 -0.98 -0.55 8.24 7.04 2qbaH1 VAL 103 HA -0.03 0.06 0.46 -0.75 4.13 3.87 2qbaH1 VAL 103 HB -0.03 0.41 -0.12 -0.04 2.12 2.34 2qbaH1 VAL 103 HG13 -0.06 0.05 -0.09 -0.04 0.97 0.83 2qbaH1 VAL 103 HG23 -0.03 -0.03 -0.35 -0.04 0.95 0.49 2qbaH1 THR 104 H -0.01 0.13 0.06 -0.55 8.28 7.92 2qbaH1 THR 104 HA -0.01 -0.01 0.36 -0.75 4.39 3.97 2qbaH1 THR 104 HB -0.00 0.03 0.15 -0.04 4.32 4.45 2qbaH1 THR 104 HG23 -0.00 -0.01 0.26 -0.04 1.22 1.42 2qbaH1 ALA 105 H -0.01 -0.15 0.43 -0.55 8.40 8.12 2qbaH1 ALA 105 HA -0.01 0.00 0.38 -0.75 4.34 3.97 2qbaH1 ALA 105 HB3 -0.01 0.09 0.06 -0.04 1.41 1.51 2qbaH1 ALA 106 H -0.01 0.37 0.33 -0.55 8.40 8.54 2qbaH1 ALA 106 HA -0.01 0.24 0.94 -0.75 4.34 4.75 2qbaH1 ALA 106 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 2qbaH1 GLY 107 H -0.01 0.00 -0.05 -0.55 8.43 7.83 2qbaH1 GLY 107 HA2 -0.01 0.01 0.33 -0.51 4.01 3.82 2qbaH1 GLY 107 HA3 -0.01 0.17 0.58 -0.51 4.01 4.24 2qbaH1 VAL 108 H -0.02 0.11 -0.67 -0.55 8.24 7.12 2qbaH1 VAL 108 HA -0.02 0.13 0.65 -0.75 4.13 4.14 2qbaH1 VAL 108 HB -0.03 -0.01 0.01 -0.04 2.12 2.05 2qbaH1 VAL 108 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.90 2qbaH1 VAL 108 HG23 -0.02 0.04 0.01 -0.04 0.95 0.94 2qbaH1 GLU 109 H -0.02 0.29 0.21 -0.55 8.60 8.53 2qbaH1 GLU 109 HA -0.03 0.08 0.46 -0.75 4.29 4.05 2qbaH1 GLU 109 HB2 -0.01 0.00 -0.13 -0.04 2.09 1.91 2qbaH1 GLU 109 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 2qbaH1 GLU 109 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 2qbaH1 GLU 109 HG3 -0.01 0.14 -0.04 -0.04 2.34 2.39 2qbaH1 VAL 110 H -0.01 0.19 0.07 -0.55 8.24 7.95 2qbaH1 VAL 110 HA 0.01 0.17 0.74 -0.75 4.13 4.30 2qbaH1 VAL 110 HB -0.15 -0.27 0.23 -0.04 2.12 1.89 2qbaH1 VAL 110 HG13 -0.27 0.01 -0.14 -0.04 0.97 0.52 2qbaH1 VAL 110 HG23 -0.16 0.02 -0.05 -0.04 0.95 0.71 2qbaH1 ALA 111 H 0.64 0.22 0.13 -0.55 8.40 8.84 2qbaH1 ALA 111 HA 0.11 0.22 0.91 -0.75 4.34 4.83 2qbaH1 ALA 111 HB3 0.09 -0.00 0.02 -0.04 1.41 1.47 2qbaH1 LYS 112 H 0.04 0.11 0.16 -0.55 8.42 8.17 2qbaH1 LYS 112 HA 0.10 0.23 0.89 -0.75 4.32 4.78 2qbaH1 LYS 112 HB2 0.03 0.18 -0.02 -0.04 1.87 2.02 2qbaH1 LYS 112 HB3 0.04 -0.08 -0.04 -0.04 1.79 1.67 2qbaH1 LYS 112 HG2 0.02 0.05 -0.02 -0.04 1.46 1.46 2qbaH1 LYS 112 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 2qbaH1 LYS 112 HD2 0.01 -0.07 -0.22 -0.04 1.69 1.37 2qbaH1 LYS 112 HD3 0.00 0.05 -0.10 -0.04 1.68 1.59 2qbaH1 LYS 112 HE2 -0.01 0.04 -0.32 -0.04 2.99 2.66 2qbaH1 LYS 112 HE3 -0.00 -0.01 -0.47 -0.04 2.99 2.46 2qbaH1 SER 113 H -0.05 0.01 0.06 -0.55 8.46 7.93 2qbaH1 SER 113 HA -0.05 0.15 0.59 -0.75 4.49 4.42 2qbaH1 SER 113 HB2 -0.09 0.02 0.07 -0.04 3.95 3.91 2qbaH1 SER 113 HB3 -0.07 0.07 0.17 -0.04 3.93 4.06 2qbaH1 GLU 114 H -0.24 0.03 -0.83 -0.55 8.60 7.02 2qbaH1 GLU 114 HA -0.29 0.49 0.82 -0.75 4.29 4.55 2qbaH1 GLU 114 HB2 -2.42 -0.02 -0.17 -0.04 2.09 -0.57 2qbaH1 GLU 114 HB3 -0.83 0.02 -1.19 -0.04 1.99 -0.05 2qbaH1 GLU 114 HG2 -0.55 -0.21 -0.27 -0.04 2.34 1.27 2qbaH1 GLU 114 HG3 -0.79 -0.01 -0.16 -0.04 2.34 1.34 2qbaH1 VAL 115 H -0.10 0.24 -0.07 -0.55 8.24 7.76 2qbaH1 VAL 115 HA 0.03 0.30 0.66 -0.75 4.13 4.37 2qbaH1 VAL 115 HB 0.05 -0.18 0.04 -0.04 2.12 1.99 2qbaH1 VAL 115 HG13 0.02 0.00 -0.27 -0.04 0.97 0.68 2qbaH1 VAL 115 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.74 2qbaH1 ARG 116 H 0.06 0.14 -0.12 -0.55 8.46 7.99 2qbaH1 ARG 116 HA -0.01 0.11 0.39 -0.75 4.34 4.08 2qbaH1 ARG 116 HB2 0.03 0.41 -0.51 -0.04 1.90 1.78 2qbaH1 ARG 116 HB3 0.04 -0.26 0.07 -0.04 1.80 1.61 2qbaH1 ARG 116 HG2 -0.06 -0.08 0.04 -0.04 1.67 1.54 2qbaH1 ARG 116 HG3 -0.04 0.00 -0.02 -0.04 1.67 1.57 2qbaH1 ARG 116 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.04 2qbaH1 ARG 116 HD3 -0.05 0.21 0.14 -0.04 3.22 3.48 2qbaH1 LEU 117 H 0.00 0.25 -0.04 -0.55 8.37 8.04 2qbaH1 LEU 117 HA -0.01 0.21 0.77 -0.75 4.35 4.57 2qbaH1 LEU 117 HB2 0.02 0.06 0.03 -0.04 1.64 1.72 2qbaH1 LEU 117 HB3 -0.01 -0.10 -0.16 -0.04 1.64 1.33 2qbaH1 LEU 117 HG 0.12 -0.21 -0.46 -0.04 1.64 1.05 2qbaH1 LEU 117 HD13 0.16 -0.04 -0.09 -0.04 0.93 0.92 2qbaH1 LEU 117 HD23 -0.02 0.06 0.09 -0.04 0.89 0.98 2qbaH1 PRO 118 HA -0.02 0.07 0.39 -0.51 4.44 4.37 2qbaH1 PRO 118 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.21 2qbaH1 PRO 118 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2qbaH1 PRO 118 HG2 -0.03 0.05 0.05 -0.04 2.03 2.05 2qbaH1 PRO 118 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2qbaH1 PRO 118 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 2qbaH1 PRO 118 HD3 -0.03 0.19 0.03 -0.04 3.65 3.80 2qbaH1 ASN 119 H -0.02 -0.02 -0.45 -0.55 8.53 7.50 2qbaH1 ASN 119 HA -0.01 0.24 0.83 -0.75 4.76 5.07 2qbaH1 ASN 119 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.86 2qbaH1 ASN 119 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.88 2qbaH1 ASN 119 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 2qbaH1 ASN 119 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2qbaH1 GLY 120 H -0.02 0.21 0.07 -0.55 8.43 8.15 2qbaH1 GLY 120 HA2 0.00 0.14 0.72 -0.51 4.01 4.37 2qbaH1 GLY 120 HA3 -0.00 0.06 0.23 -0.51 4.01 3.79 2qbaH1 VAL 121 H -0.02 0.17 0.06 -0.55 8.24 7.90 2qbaH1 VAL 121 HA -0.09 -0.02 0.40 -0.75 4.13 3.66 2qbaH1 VAL 121 HB 0.01 -0.10 0.20 -0.04 2.12 2.19 2qbaH1 VAL 121 HG13 -0.11 0.08 -0.08 -0.04 0.97 0.82 2qbaH1 VAL 121 HG23 -0.49 0.01 0.03 -0.04 0.95 0.46 2qbaH1 LEU 122 H -0.04 0.05 0.24 -0.55 8.37 8.07 2qbaH1 LEU 122 HA -0.01 0.08 0.37 -0.75 4.35 4.03 2qbaH1 LEU 122 HB2 -0.03 0.00 0.03 -0.04 1.64 1.61 2qbaH1 LEU 122 HB3 -0.02 -0.11 0.19 -0.04 1.64 1.66 2qbaH1 LEU 122 HG -0.02 0.03 0.09 -0.04 1.64 1.70 2qbaH1 LEU 122 HD13 -0.03 0.03 0.14 -0.04 0.93 1.02 2qbaH1 LEU 122 HD23 -0.02 0.00 0.04 -0.04 0.89 0.88 2qbaH1 ARG 123 H -0.02 0.12 0.10 -0.55 8.46 8.11 2qbaH1 ARG 123 HA -0.01 0.13 0.53 -0.75 4.34 4.25 2qbaH1 ARG 123 HB2 -0.04 0.00 0.21 -0.04 1.90 2.03 2qbaH1 ARG 123 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 2qbaH1 ARG 123 HG2 -0.02 -0.04 -0.00 -0.04 1.67 1.56 2qbaH1 ARG 123 HG3 -0.04 0.08 -0.05 -0.04 1.67 1.62 2qbaH1 ARG 123 HD2 -0.00 0.03 -0.29 -0.04 3.22 2.91 2qbaH1 ARG 123 HD3 0.00 0.03 -0.38 -0.04 3.22 2.84 2qbaH1 THR 124 H 0.00 0.23 0.06 -0.55 8.28 8.02 2qbaH1 THR 124 HA -0.01 0.19 0.46 -0.75 4.39 4.27 2qbaH1 THR 124 HB -0.02 -0.02 0.05 -0.04 4.32 4.29 2qbaH1 THR 124 HG23 -0.01 -0.02 0.11 -0.04 1.22 1.26 2qbaH1 THR 125 H 0.00 -0.11 0.20 -0.55 8.28 7.82 2qbaH1 THR 125 HA 0.04 -0.19 0.46 -0.75 4.39 3.95 2qbaH1 THR 125 HB 0.03 0.31 0.22 -0.04 4.32 4.84 2qbaH1 THR 125 HG23 0.01 -0.05 -0.28 -0.04 1.22 0.87 2qbaH1 GLY 126 H 0.00 -0.13 0.16 -0.55 8.43 7.92 2qbaH1 GLY 126 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2qbaH1 GLY 126 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 2qbaH1 GLU 127 H 0.02 0.04 0.16 -0.55 8.60 8.27 2qbaH1 GLU 127 HA 0.05 0.05 0.44 -0.75 4.29 4.07 2qbaH1 GLU 127 HB2 0.02 -0.03 0.18 -0.04 2.09 2.22 2qbaH1 GLU 127 HB3 0.02 -0.03 0.14 -0.04 1.99 2.08 2qbaH1 GLU 127 HG2 0.04 0.04 0.04 -0.04 2.34 2.41 2qbaH1 GLU 127 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2qbaH1 HIS 128 H 0.14 0.30 0.44 -0.55 8.41 8.74 2qbaH1 HIS 128 HA 0.01 0.03 0.71 -0.75 4.63 4.62 2qbaH1 HIS 128 HB2 0.01 0.22 0.17 -0.04 3.26 3.62 2qbaH1 HIS 128 HB3 0.02 -0.33 0.37 -0.04 3.20 3.21 2qbaH1 HIS 128 HD2 0.02 -0.04 -0.08 -0.04 6.97 6.83 2qbaH1 HIS 128 HE1 0.02 0.00 -0.20 -0.04 7.75 7.52 2qbaH1 GLU 129 H 0.10 0.18 0.23 -0.55 8.60 8.58 2qbaH1 GLU 129 HA 0.13 0.15 0.96 -0.75 4.29 4.78 2qbaH1 GLU 129 HB2 0.04 0.02 0.16 -0.04 2.09 2.27 2qbaH1 GLU 129 HB3 0.05 -0.06 0.04 -0.04 1.99 1.99 2qbaH1 GLU 129 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.28 2qbaH1 GLU 129 HG3 0.06 0.05 -0.38 -0.04 2.34 2.03 2qbaH1 VAL 130 H 0.10 -0.08 0.05 -0.55 8.24 7.77 2qbaH1 VAL 130 HA 0.10 0.32 0.68 -0.75 4.13 4.48 2qbaH1 VAL 130 HB 0.09 0.03 0.10 -0.04 2.12 2.30 2qbaH1 VAL 130 HG13 0.18 -0.21 -0.07 -0.04 0.97 0.83 2qbaH1 VAL 130 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.62 2qbaH1 SER 131 H 0.06 0.18 -0.08 -0.55 8.46 8.08 2qbaH1 SER 131 HA 0.13 0.06 -0.40 -0.75 4.49 3.53 2qbaH1 SER 131 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 2qbaH1 SER 131 HB3 0.19 -0.24 0.05 -0.04 3.93 3.89 2qbaH1 PHE 132 H 0.26 -0.06 -0.23 -0.55 8.34 7.76 2qbaH1 PHE 132 HA 0.03 0.28 0.04 -0.75 4.62 4.22 2qbaH1 PHE 132 HB2 0.02 -0.01 0.03 -0.04 3.15 3.14 2qbaH1 PHE 132 HB3 0.03 0.03 0.09 -0.04 3.06 3.17 2qbaH1 PHE 132 HD2 0.01 0.04 -0.02 -0.04 7.28 7.27 2qbaH1 PHE 132 HE2 -0.01 0.14 -0.01 -0.04 7.38 7.46 2qbaH1 PHE 132 HZ -0.01 -0.59 0.13 -0.04 7.32 6.81 2qbaH1 GLN 133 H -0.05 0.48 0.13 -0.55 8.47 8.49 2qbaH1 GLN 133 HA 0.08 0.49 0.87 -0.75 4.36 5.06 2qbaH1 GLN 133 HB2 0.17 -0.02 0.11 -0.04 2.15 2.37 2qbaH1 GLN 133 HB3 -0.00 0.00 0.26 -0.04 2.02 2.24 2qbaH1 GLN 133 HG2 0.16 0.23 -0.02 -0.04 2.40 2.73 2qbaH1 GLN 133 HG3 0.18 -0.10 -0.05 -0.04 2.39 2.38 2qbaH1 GLN 133 HE21 -0.00 -0.04 -0.39 -0.04 6.97 6.49 2qbaH1 GLN 133 HE22 0.06 0.15 -1.14 -0.04 7.69 6.72 2qbaH1 VAL 134 H -0.07 0.31 0.23 -0.55 8.24 8.16 2qbaH1 VAL 134 HA -0.33 0.04 0.47 -0.75 4.13 3.56 2qbaH1 VAL 134 HB -0.01 0.06 0.09 -0.04 2.12 2.23 2qbaH1 VAL 134 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.91 2qbaH1 VAL 134 HG23 -0.11 -0.04 0.02 -0.04 0.95 0.78 2qbaH1 HIS 135 H 0.02 0.19 0.15 -0.55 8.41 8.23 2qbaH1 HIS 135 HA -0.03 0.24 0.82 -0.75 4.63 4.91 2qbaH1 HIS 135 HB2 -0.04 -0.05 0.01 -0.04 3.26 3.14 2qbaH1 HIS 135 HB3 -0.03 0.02 -0.05 -0.04 3.20 3.10 2qbaH1 HIS 135 HD2 -0.01 0.05 -0.37 -0.04 6.97 6.60 2qbaH1 HIS 135 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2qbaH1 SER 136 H 0.14 0.17 0.06 -0.55 8.46 8.28 2qbaH1 SER 136 HA 0.09 0.13 0.41 -0.75 4.49 4.37 2qbaH1 SER 136 HB2 0.05 -0.01 0.21 -0.04 3.95 4.16 2qbaH1 SER 136 HB3 0.05 0.04 0.16 -0.04 3.93 4.13 2qbaH1 GLU 137 H 0.04 0.67 0.04 -0.55 8.60 8.80 2qbaH1 GLU 137 HA -0.05 0.04 0.37 -0.75 4.29 3.90 2qbaH1 GLU 137 HB2 -0.04 0.18 0.19 -0.04 2.09 2.38 2qbaH1 GLU 137 HB3 -0.05 -0.14 -0.40 -0.04 1.99 1.35 2qbaH1 GLU 137 HG2 -0.10 -0.00 -0.09 -0.04 2.34 2.11 2qbaH1 GLU 137 HG3 -0.20 -0.00 -0.49 -0.04 2.34 1.60 2qbaH1 VAL 138 H -0.09 0.07 0.03 -0.55 8.24 7.70 2qbaH1 VAL 138 HA -0.47 0.12 0.76 -0.75 4.13 3.79 2qbaH1 VAL 138 HB -0.04 -0.06 0.08 -0.04 2.12 2.06 2qbaH1 VAL 138 HG13 -0.08 0.05 -0.01 -0.04 0.97 0.90 2qbaH1 VAL 138 HG23 0.05 -0.03 0.19 -0.04 0.95 1.13 2qbaH1 PHE 139 H -0.42 0.10 0.08 -0.55 8.34 7.55 2qbaH1 PHE 139 HA 0.03 0.22 0.38 -0.75 4.62 4.50 2qbaH1 PHE 139 HB2 0.04 -0.03 0.17 -0.04 3.15 3.29 2qbaH1 PHE 139 HB3 0.03 0.03 0.05 -0.04 3.06 3.13 2qbaH1 PHE 139 HD2 0.02 0.03 -0.18 -0.04 7.28 7.10 2qbaH1 PHE 139 HE2 0.01 -0.05 -0.08 -0.04 7.38 7.22 2qbaH1 PHE 139 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 2qbaH1 ALA 140 H 0.29 0.24 0.12 -0.55 8.40 8.50 2qbaH1 ALA 140 HA 0.13 0.13 0.32 -0.75 4.34 4.17 2qbaH1 ALA 140 HB3 0.19 0.04 0.34 -0.04 1.41 1.93 2qbaH1 LYS 141 H 0.09 0.44 0.18 -0.55 8.42 8.57 2qbaH1 LYS 141 HA 0.08 -0.01 0.62 -0.75 4.32 4.26 2qbaH1 LYS 141 HB2 0.04 0.04 0.02 -0.04 1.87 1.93 2qbaH1 LYS 141 HB3 0.05 -0.00 0.04 -0.04 1.79 1.83 2qbaH1 LYS 141 HG2 0.04 0.02 -0.07 -0.04 1.46 1.41 2qbaH1 LYS 141 HG3 0.07 0.17 -0.48 -0.04 1.46 1.17 2qbaH1 LYS 141 HD2 0.05 0.04 -0.08 -0.04 1.69 1.66 2qbaH1 LYS 141 HD3 0.06 -0.10 -0.04 -0.04 1.68 1.56 2qbaH1 LYS 141 HE2 0.02 -0.03 0.05 -0.04 2.99 2.99 2qbaH1 LYS 141 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 2qbaH1 VAL 142 H 0.06 -0.07 -0.03 -0.55 8.24 7.65 2qbaH1 VAL 142 HA -0.00 0.20 0.89 -0.75 4.13 4.46 2qbaH1 VAL 142 HB 0.02 -0.09 0.07 -0.04 2.12 2.07 2qbaH1 VAL 142 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 2qbaH1 VAL 142 HG23 0.14 0.00 -0.22 -0.04 0.95 0.82 2qbaH1 ILE 143 H -0.01 0.15 0.09 -0.55 8.25 7.93 2qbaH1 ILE 143 HA 0.03 0.53 0.89 -0.75 4.18 4.88 2qbaH1 ILE 143 HB 0.01 0.05 0.05 -0.04 1.89 1.97 2qbaH1 ILE 143 HG12 -0.00 -0.09 0.12 -0.04 1.49 1.48 2qbaH1 ILE 143 HG13 -0.01 0.06 0.20 -0.04 1.21 1.41 2qbaH1 ILE 143 HG23 0.03 -0.03 -0.00 -0.04 0.93 0.89 2qbaH1 ILE 143 HD13 0.00 0.01 0.09 -0.04 0.88 0.94 2qbaH1 VAL 144 H 0.07 0.24 0.39 -0.55 8.24 8.39 2qbaH1 VAL 144 HA -0.02 -0.13 0.79 -0.75 4.13 4.02 2qbaH1 VAL 144 HB -0.22 -0.02 0.00 -0.04 2.12 1.84 2qbaH1 VAL 144 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 2qbaH1 VAL 144 HG23 -0.22 -0.04 -0.29 -0.04 0.95 0.36 2qbaH1 ASN 145 H 0.03 0.30 -0.43 -0.55 8.53 7.88 2qbaH1 ASN 145 HA 0.06 0.32 0.80 -0.75 4.76 5.19 2qbaH1 ASN 145 HB2 0.03 -0.08 -0.01 -0.04 2.88 2.77 2qbaH1 ASN 145 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.74 2qbaH1 ASN 145 HD21 0.03 -0.21 -0.08 -0.04 7.03 6.73 2qbaH1 ASN 145 HD22 0.02 -0.04 -0.10 -0.04 7.74 7.58 2qbaH1 VAL 146 H 0.06 0.06 0.15 -0.55 8.24 7.95 2qbaH1 VAL 146 HA 0.05 -0.25 0.70 -0.75 4.13 3.87 2qbaH1 VAL 146 HB 0.05 0.36 0.20 -0.04 2.12 2.69 2qbaH1 VAL 146 HG13 0.08 -0.01 -0.54 -0.04 0.97 0.45 2qbaH1 VAL 146 HG23 0.07 -0.14 -0.00 -0.04 0.95 0.84 2qbaH1 VAL 147 H 0.05 0.02 0.25 -0.55 8.24 8.01 2qbaH1 VAL 147 HA 0.04 0.21 0.76 -0.75 4.13 4.39 2qbaH1 VAL 147 HB 0.03 0.08 0.06 -0.04 2.12 2.25 2qbaH1 VAL 147 HG13 0.03 -0.14 0.15 -0.04 0.97 0.97 2qbaH1 VAL 147 HG23 0.03 0.10 -0.23 -0.04 0.95 0.80 2qbaH1 ALA 148 H 0.04 0.17 0.20 -0.55 8.40 8.26 2qbaH1 ALA 148 HA 0.06 0.02 0.76 -0.75 4.34 4.43 2qbaH1 ALA 148 HB3 0.05 0.04 0.12 -0.04 1.41 1.57 2qbaH1 GLU 149 H -0.01 0.05 0.08 -0.55 8.60 8.17 2qbaH1 GLU 149 HA -0.01 0.15 0.27 -0.75 4.29 3.96 2qbaH1 GLU 149 HB2 -0.02 0.05 0.08 -0.04 2.09 2.15 2qbaH1 GLU 149 HB3 -0.04 0.03 0.07 -0.04 1.99 2.02 2qbaH1 GLU 149 HG2 -0.04 -0.08 0.13 -0.04 2.34 2.31 2qbaH1 GLU 149 HG3 -0.02 0.02 0.06 -0.04 2.34 2.35