============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 25 0.900 -24.711 1.811 33.669 -99.200 -91.000 PHE 26 1.000 -19.440 5.769 30.498 -99.200 -91.000 PHE 56 1.000 -16.403 24.381 30.285 -99.200 -91.000 PHE 63 1.000 -12.921 28.412 22.237 -99.200 -91.000 TRP 64 1.040 -14.912 25.804 26.014 -99.200 -91.000 TRP6 64 1.020 -12.594 25.832 26.471 -99.200 -91.000 HIS 66 0.900 -12.956 24.043 15.383 -99.200 -91.000 TYR 72 0.840 -6.789 15.319 23.376 -99.200 -91.000 PHE 80 1.000 -26.602 16.865 29.995 -99.200 -91.000 TYR 83 0.840 -36.442 20.096 25.180 -99.200 -91.000 PHE 100 1.000 -29.104 17.274 19.565 -99.200 -91.000 TRP 105 1.040 -30.680 13.683 32.594 -99.200 -91.000 TRP6 105 1.020 -30.002 15.607 33.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qr3A1 SER 0 HA -0.04 -0.06 0.17 -0.75 4.49 3.81 2qr3A1 SER 0 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.89 2qr3A1 SER 0 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 2qr3A1 LEU 1 H -0.06 0.14 0.12 -0.55 8.37 8.02 2qr3A1 LEU 1 HA -0.04 0.22 0.98 -0.75 4.35 4.75 2qr3A1 LEU 1 HB2 -0.18 0.02 0.15 -0.04 1.64 1.58 2qr3A1 LEU 1 HB3 -0.25 -0.03 -0.02 -0.04 1.64 1.30 2qr3A1 LEU 1 HG -0.21 0.00 -0.10 -0.04 1.64 1.30 2qr3A1 LEU 1 HD13 -1.02 -0.01 -0.15 -0.04 0.93 -0.30 2qr3A1 LEU 1 HD23 -0.08 0.03 -0.03 -0.04 0.89 0.76 2qr3A1 GLY 2 H 0.06 0.20 0.09 -0.55 8.43 8.23 2qr3A1 GLY 2 HA2 0.04 0.11 0.56 -0.51 4.01 4.21 2qr3A1 GLY 2 HA3 0.04 0.08 0.43 -0.51 4.01 4.05 2qr3A1 THR 3 H 0.04 0.28 0.24 -0.55 8.28 8.29 2qr3A1 THR 3 HA 0.04 0.19 0.58 -0.75 4.39 4.45 2qr3A1 THR 3 HB -0.02 0.13 0.02 -0.04 4.32 4.40 2qr3A1 THR 3 HG23 -0.06 -0.03 -0.20 -0.04 1.22 0.89 2qr3A1 ILE 4 H -0.15 0.60 0.41 -0.55 8.25 8.56 2qr3A1 ILE 4 HA -0.24 0.24 0.94 -0.75 4.18 4.37 2qr3A1 ILE 4 HB -1.19 0.05 -0.01 -0.04 1.89 0.69 2qr3A1 ILE 4 HG12 -0.38 -0.07 -0.35 -0.04 1.49 0.64 2qr3A1 ILE 4 HG13 -0.36 0.16 -0.07 -0.04 1.21 0.90 2qr3A1 ILE 4 HG23 -0.58 0.00 0.01 -0.04 0.93 0.32 2qr3A1 ILE 4 HD13 -0.62 -0.02 -0.16 -0.04 0.88 0.03 2qr3A1 ILE 5 H -0.20 0.53 0.32 -0.55 8.25 8.35 2qr3A1 ILE 5 HA -0.16 0.24 0.97 -0.75 4.18 4.48 2qr3A1 ILE 5 HB -0.16 0.01 0.13 -0.04 1.89 1.82 2qr3A1 ILE 5 HG12 -0.12 -0.02 -0.12 -0.04 1.49 1.19 2qr3A1 ILE 5 HG13 -0.13 -0.02 -0.32 -0.04 1.21 0.69 2qr3A1 ILE 5 HG23 -0.16 -0.03 -0.23 -0.04 0.93 0.47 2qr3A1 ILE 5 HD13 -0.14 0.02 -0.21 -0.04 0.88 0.52 2qr3A1 ILE 6 H -0.17 0.86 0.37 -0.55 8.25 8.76 2qr3A1 ILE 6 HA -0.20 0.22 1.02 -0.75 4.18 4.46 2qr3A1 ILE 6 HB -0.14 -0.04 0.11 -0.04 1.89 1.77 2qr3A1 ILE 6 HG12 -0.24 -0.04 -0.15 -0.04 1.49 1.02 2qr3A1 ILE 6 HG13 -0.26 0.05 -0.33 -0.04 1.21 0.63 2qr3A1 ILE 6 HG23 -0.15 -0.03 -0.16 -0.04 0.93 0.56 2qr3A1 ILE 6 HD13 -0.20 0.04 -0.24 -0.04 0.88 0.44 2qr3A1 VAL 7 H -0.20 0.75 0.31 -0.55 8.24 8.56 2qr3A1 VAL 7 HA -0.33 0.28 0.86 -0.75 4.13 4.19 2qr3A1 VAL 7 HB -0.43 -0.08 0.20 -0.04 2.12 1.77 2qr3A1 VAL 7 HG13 -1.46 -0.03 -0.20 -0.04 0.97 -0.76 2qr3A1 VAL 7 HG23 -0.31 0.04 -0.26 -0.04 0.95 0.37 2qr3A1 ASP 8 H -0.15 0.68 0.31 -0.55 8.40 8.70 2qr3A1 ASP 8 HA -0.00 -0.01 0.73 -0.75 4.63 4.59 2qr3A1 ASP 8 HB2 -0.00 0.10 -0.39 -0.04 2.71 2.38 2qr3A1 ASP 8 HB3 -0.00 0.05 -0.09 -0.04 2.70 2.63 2qr3A1 ASP 9 H 0.11 0.11 0.15 -0.55 8.40 8.22 2qr3A1 ASP 9 HA 0.11 0.18 0.57 -0.75 4.63 4.74 2qr3A1 ASP 9 HB2 0.08 -0.06 0.09 -0.04 2.71 2.78 2qr3A1 ASP 9 HB3 0.05 0.08 0.06 -0.04 2.70 2.84 2qr3A1 ASN 10 H 0.04 0.02 -0.24 -0.55 8.53 7.79 2qr3A1 ASN 10 HA 0.03 0.20 0.64 -0.75 4.76 4.87 2qr3A1 ASN 10 HB2 0.03 0.08 0.03 -0.04 2.88 2.98 2qr3A1 ASN 10 HB3 0.03 -0.04 0.14 -0.04 2.79 2.89 2qr3A1 ASN 10 HD21 0.04 0.08 -0.01 -0.04 7.03 7.10 2qr3A1 ASN 10 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 2qr3A1 LYS 11 H 0.03 0.30 0.18 -0.55 8.42 8.38 2qr3A1 LYS 11 HA 0.02 0.12 0.31 -0.75 4.32 4.01 2qr3A1 LYS 11 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 2qr3A1 LYS 11 HB3 0.02 0.05 0.03 -0.04 1.79 1.84 2qr3A1 LYS 11 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 2qr3A1 LYS 11 HG3 0.01 0.01 -0.02 -0.04 1.46 1.41 2qr3A1 LYS 11 HD2 0.02 -0.06 0.07 -0.04 1.69 1.68 2qr3A1 LYS 11 HD3 0.02 0.03 0.07 -0.04 1.68 1.75 2qr3A1 LYS 11 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2qr3A1 LYS 11 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 2qr3A1 GLY 12 H 0.04 0.07 -0.24 -0.55 8.43 7.76 2qr3A1 GLY 12 HA2 0.05 0.14 0.36 -0.51 4.01 4.05 2qr3A1 GLY 12 HA3 0.06 0.08 0.23 -0.51 4.01 3.88 2qr3A1 VAL 13 H 0.07 0.12 -0.33 -0.55 8.24 7.55 2qr3A1 VAL 13 HA 0.23 0.07 0.41 -0.75 4.13 4.09 2qr3A1 VAL 13 HB 0.04 0.12 0.11 -0.04 2.12 2.35 2qr3A1 VAL 13 HG13 0.00 0.01 -0.14 -0.04 0.97 0.79 2qr3A1 VAL 13 HG23 0.12 -0.01 -0.01 -0.04 0.95 1.01 2qr3A1 LEU 14 H 0.03 0.36 -0.21 -0.55 8.37 8.00 2qr3A1 LEU 14 HA -0.02 0.02 0.29 -0.75 4.35 3.88 2qr3A1 LEU 14 HB2 0.01 0.15 0.10 -0.04 1.64 1.86 2qr3A1 LEU 14 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.55 2qr3A1 LEU 14 HG -0.00 0.05 -0.09 -0.04 1.64 1.55 2qr3A1 LEU 14 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.73 2qr3A1 LEU 14 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.64 2qr3A1 THR 15 H 0.04 0.55 -0.11 -0.55 8.28 8.20 2qr3A1 THR 15 HA 0.03 0.05 0.44 -0.75 4.39 4.15 2qr3A1 THR 15 HB 0.06 0.05 0.15 -0.04 4.32 4.54 2qr3A1 THR 15 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.14 2qr3A1 ALA 16 H 0.11 0.51 -0.21 -0.55 8.40 8.27 2qr3A1 ALA 16 HA 0.13 0.04 0.33 -0.75 4.34 4.09 2qr3A1 ALA 16 HB3 0.34 -0.00 0.08 -0.04 1.41 1.79 2qr3A1 VAL 17 H 0.03 0.67 -0.08 -0.55 8.24 8.30 2qr3A1 VAL 17 HA -0.06 0.01 0.31 -0.75 4.13 3.64 2qr3A1 VAL 17 HB -0.11 0.04 0.03 -0.04 2.12 2.03 2qr3A1 VAL 17 HG13 -0.26 -0.00 -0.16 -0.04 0.97 0.51 2qr3A1 VAL 17 HG23 -0.34 0.01 -0.05 -0.04 0.95 0.53 2qr3A1 GLN 18 H -0.01 0.57 -0.18 -0.55 8.47 8.30 2qr3A1 GLN 18 HA -0.03 0.00 0.34 -0.75 4.36 3.92 2qr3A1 GLN 18 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.10 2qr3A1 GLN 18 HB3 0.00 0.15 0.17 -0.04 2.02 2.30 2qr3A1 GLN 18 HG2 0.00 -0.02 -0.03 -0.04 2.40 2.31 2qr3A1 GLN 18 HG3 0.01 -0.00 -0.25 -0.04 2.39 2.11 2qr3A1 GLN 18 HE21 -0.03 0.19 0.05 -0.04 6.97 7.15 2qr3A1 GLN 18 HE22 -0.02 -0.07 -0.03 -0.04 7.69 7.53 2qr3A1 LEU 19 H 0.04 0.48 -0.19 -0.55 8.37 8.15 2qr3A1 LEU 19 HA 0.04 0.03 0.37 -0.75 4.35 4.04 2qr3A1 LEU 19 HB2 0.05 0.00 0.12 -0.04 1.64 1.77 2qr3A1 LEU 19 HB3 0.08 0.10 0.15 -0.04 1.64 1.93 2qr3A1 LEU 19 HG 0.07 0.00 -0.18 -0.04 1.64 1.49 2qr3A1 LEU 19 HD13 0.04 -0.01 0.04 -0.04 0.93 0.97 2qr3A1 LEU 19 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2qr3A1 LEU 20 H 0.06 0.39 -0.27 -0.55 8.37 8.00 2qr3A1 LEU 20 HA 0.09 0.03 0.43 -0.75 4.35 4.14 2qr3A1 LEU 20 HB2 0.03 0.07 0.11 -0.04 1.64 1.82 2qr3A1 LEU 20 HB3 0.07 -0.07 0.02 -0.04 1.64 1.62 2qr3A1 LEU 20 HG 0.17 0.18 0.05 -0.04 1.64 2.01 2qr3A1 LEU 20 HD13 0.41 -0.05 -0.10 -0.04 0.93 1.14 2qr3A1 LEU 20 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.97 2qr3A1 LEU 21 H 0.04 0.46 -0.19 -0.55 8.37 8.13 2qr3A1 LEU 21 HA 0.14 0.15 0.71 -0.75 4.35 4.59 2qr3A1 LEU 21 HB2 -0.03 0.05 -0.04 -0.04 1.64 1.59 2qr3A1 LEU 21 HB3 0.14 -0.05 0.01 -0.04 1.64 1.70 2qr3A1 LEU 21 HG -0.08 0.13 -0.06 -0.04 1.64 1.59 2qr3A1 LEU 21 HD13 -0.27 -0.03 -0.15 -0.04 0.93 0.45 2qr3A1 LEU 21 HD23 -0.00 0.00 -0.19 -0.04 0.89 0.66 2qr3A1 LYS 22 H 0.07 0.52 -0.03 -0.55 8.42 8.43 2qr3A1 LYS 22 HA 0.06 -0.01 0.33 -0.75 4.32 3.94 2qr3A1 LYS 22 HB2 0.06 0.11 0.08 -0.04 1.87 2.08 2qr3A1 LYS 22 HB3 0.04 -0.01 -0.15 -0.04 1.79 1.63 2qr3A1 LYS 22 HG2 0.02 -0.04 0.03 -0.04 1.46 1.44 2qr3A1 LYS 22 HG3 0.03 0.07 -0.06 -0.04 1.46 1.46 2qr3A1 LYS 22 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2qr3A1 LYS 22 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 2qr3A1 LYS 22 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2qr3A1 LYS 22 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2qr3A1 ASN 23 H 0.15 0.10 -0.57 -0.55 8.53 7.66 2qr3A1 ASN 23 HA -0.00 0.27 0.75 -0.75 4.76 5.02 2qr3A1 ASN 23 HB2 0.04 -0.01 -0.01 -0.04 2.88 2.86 2qr3A1 ASN 23 HB3 -0.10 -0.01 0.08 -0.04 2.79 2.71 2qr3A1 ASN 23 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2qr3A1 ASN 23 HD22 -0.06 0.02 0.06 -0.04 7.74 7.73 2qr3A1 HIS 24 H 0.21 0.41 -0.16 -0.55 8.41 8.32 2qr3A1 HIS 24 HA -0.08 0.15 0.92 -0.75 4.63 4.87 2qr3A1 HIS 24 HB2 0.04 0.03 0.13 -0.04 3.26 3.42 2qr3A1 HIS 24 HB3 -0.27 -0.02 -0.02 -0.04 3.20 2.85 2qr3A1 HIS 24 HD2 -0.09 -0.00 -0.01 -0.04 6.97 6.82 2qr3A1 HIS 24 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 2qr3A1 PHE 25 H 0.34 0.29 0.10 -0.55 8.34 8.51 2qr3A1 PHE 25 HA 0.01 0.16 0.59 -0.75 4.62 4.63 2qr3A1 PHE 25 HB2 -0.01 -0.06 -0.08 -0.04 3.15 2.95 2qr3A1 PHE 25 HB3 -0.02 0.16 0.05 -0.04 3.06 3.21 2qr3A1 PHE 25 HD2 -0.01 0.10 -0.15 -0.04 7.28 7.17 2qr3A1 PHE 25 HE2 -0.06 -0.00 -0.14 -0.04 7.38 7.13 2qr3A1 PHE 25 HZ -0.07 -0.02 -0.32 -0.04 7.32 6.87 2qr3A1 SER 26 H 0.11 0.51 0.22 -0.55 8.46 8.75 2qr3A1 SER 26 HA 0.03 0.05 0.42 -0.75 4.49 4.24 2qr3A1 SER 26 HB2 0.04 -0.09 0.13 -0.04 3.95 3.99 2qr3A1 SER 26 HB3 0.02 -0.09 0.04 -0.04 3.93 3.85 2qr3A1 LYS 27 H 0.10 0.31 -0.14 -0.55 8.42 8.14 2qr3A1 LYS 27 HA 0.02 0.14 0.66 -0.75 4.32 4.39 2qr3A1 LYS 27 HB2 0.01 0.05 -0.26 -0.04 1.87 1.63 2qr3A1 LYS 27 HB3 -0.00 -0.08 -0.03 -0.04 1.79 1.64 2qr3A1 LYS 27 HG2 -0.02 -0.05 -0.25 -0.04 1.46 1.10 2qr3A1 LYS 27 HG3 -0.01 0.03 0.00 -0.04 1.46 1.45 2qr3A1 LYS 27 HD2 -0.01 0.04 -0.08 -0.04 1.69 1.60 2qr3A1 LYS 27 HD3 -0.02 0.00 -0.09 -0.04 1.68 1.53 2qr3A1 LYS 27 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 2qr3A1 LYS 27 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2qr3A1 VAL 28 H -0.01 0.24 0.07 -0.55 8.24 8.00 2qr3A1 VAL 28 HA -0.12 0.21 0.94 -0.75 4.13 4.41 2qr3A1 VAL 28 HB -0.03 -0.01 0.12 -0.04 2.12 2.16 2qr3A1 VAL 28 HG13 -0.11 -0.03 -0.21 -0.04 0.97 0.58 2qr3A1 VAL 28 HG23 -0.01 0.02 -0.30 -0.04 0.95 0.62 2qr3A1 ILE 29 H -0.12 0.74 0.28 -0.55 8.25 8.61 2qr3A1 ILE 29 HA -0.06 0.13 0.89 -0.75 4.18 4.39 2qr3A1 ILE 29 HB -0.10 0.02 0.14 -0.04 1.89 1.92 2qr3A1 ILE 29 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 2qr3A1 ILE 29 HG13 -0.06 -0.04 -0.27 -0.04 1.21 0.81 2qr3A1 ILE 29 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.63 2qr3A1 ILE 29 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.70 2qr3A1 THR 30 H -0.06 0.24 0.20 -0.55 8.28 8.10 2qr3A1 THR 30 HA -0.11 0.28 1.09 -0.75 4.39 4.90 2qr3A1 THR 30 HB -0.06 -0.06 0.02 -0.04 4.32 4.19 2qr3A1 THR 30 HG23 -0.07 0.02 -0.15 -0.04 1.22 0.98 2qr3A1 LEU 31 H -0.12 0.65 0.41 -0.55 8.37 8.76 2qr3A1 LEU 31 HA -0.05 0.11 0.61 -0.75 4.35 4.27 2qr3A1 LEU 31 HB2 -0.06 -0.24 0.11 -0.04 1.64 1.41 2qr3A1 LEU 31 HB3 -0.07 0.18 -0.14 -0.04 1.64 1.57 2qr3A1 LEU 31 HG -0.16 0.13 -0.15 -0.04 1.64 1.41 2qr3A1 LEU 31 HD13 -0.21 0.00 -0.29 -0.04 0.93 0.39 2qr3A1 LEU 31 HD23 -0.10 0.01 -0.31 -0.04 0.89 0.45 2qr3A1 SER 32 H -0.01 0.12 0.18 -0.55 8.46 8.21 2qr3A1 SER 32 HA 0.09 0.11 0.70 -0.75 4.49 4.63 2qr3A1 SER 32 HB2 0.04 -0.00 0.05 -0.04 3.95 4.00 2qr3A1 SER 32 HB3 0.10 -0.03 0.18 -0.04 3.93 4.13 2qr3A1 SER 33 H 0.01 0.08 0.08 -0.55 8.46 8.08 2qr3A1 SER 33 HA 0.04 0.35 0.95 -0.75 4.49 5.08 2qr3A1 SER 33 HB2 0.01 0.14 0.03 -0.04 3.95 4.10 2qr3A1 SER 33 HB3 0.01 -0.02 0.16 -0.04 3.93 4.04 2qr3A1 PRO 34 HA -0.20 0.10 0.38 -0.51 4.44 4.22 2qr3A1 PRO 34 HB2 0.12 0.04 -0.01 -0.04 2.28 2.39 2qr3A1 PRO 34 HB3 0.04 0.10 0.04 -0.04 2.02 2.15 2qr3A1 PRO 34 HG2 0.04 0.10 0.08 -0.04 2.03 2.21 2qr3A1 PRO 34 HG3 -0.28 0.09 0.04 -0.04 2.03 1.84 2qr3A1 PRO 34 HD2 -0.02 0.08 0.25 -0.04 3.68 3.96 2qr3A1 PRO 34 HD3 -0.12 0.25 0.21 -0.04 3.65 3.95 2qr3A1 VAL 35 H 0.03 0.12 -0.16 -0.55 8.24 7.68 2qr3A1 VAL 35 HA 0.06 0.15 0.45 -0.75 4.13 4.04 2qr3A1 VAL 35 HB 0.03 -0.05 0.07 -0.04 2.12 2.12 2qr3A1 VAL 35 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 2qr3A1 VAL 35 HG23 0.06 0.02 0.02 -0.04 0.95 1.00 2qr3A1 SER 36 H 0.01 0.02 -0.15 -0.55 8.46 7.78 2qr3A1 SER 36 HA -0.01 0.08 0.46 -0.75 4.49 4.28 2qr3A1 SER 36 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.97 2qr3A1 SER 36 HB3 -0.03 0.06 -0.02 -0.04 3.93 3.89 2qr3A1 LEU 37 H -0.04 0.48 -0.24 -0.55 8.37 8.02 2qr3A1 LEU 37 HA -0.09 -0.00 0.31 -0.75 4.35 3.81 2qr3A1 LEU 37 HB2 -0.17 -0.05 -0.04 -0.04 1.64 1.34 2qr3A1 LEU 37 HB3 -0.08 0.16 0.08 -0.04 1.64 1.75 2qr3A1 LEU 37 HG -0.03 0.07 -0.27 -0.04 1.64 1.37 2qr3A1 LEU 37 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.62 2qr3A1 LEU 37 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.47 2qr3A1 SER 38 H 0.04 0.47 -0.17 -0.55 8.46 8.25 2qr3A1 SER 38 HA 0.10 0.04 0.38 -0.75 4.49 4.26 2qr3A1 SER 38 HB2 0.10 -0.01 0.05 -0.04 3.95 4.06 2qr3A1 SER 38 HB3 0.12 0.01 0.11 -0.04 3.93 4.13 2qr3A1 THR 39 H 0.02 0.32 -0.25 -0.55 8.28 7.82 2qr3A1 THR 39 HA 0.02 0.05 0.33 -0.75 4.39 4.04 2qr3A1 THR 39 HB -0.00 0.05 0.16 -0.04 4.32 4.49 2qr3A1 THR 39 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 2qr3A1 VAL 40 H -0.03 0.51 -0.02 -0.55 8.24 8.15 2qr3A1 VAL 40 HA -0.04 0.00 0.27 -0.75 4.13 3.61 2qr3A1 VAL 40 HB -0.07 -0.01 -0.02 -0.04 2.12 1.98 2qr3A1 VAL 40 HG13 -0.04 0.03 -0.01 -0.04 0.97 0.91 2qr3A1 VAL 40 HG23 -0.09 0.03 -0.06 -0.04 0.95 0.80 2qr3A1 LEU 41 H -0.07 0.56 -0.20 -0.55 8.37 8.11 2qr3A1 LEU 41 HA -0.26 0.01 0.39 -0.75 4.35 3.74 2qr3A1 LEU 41 HB2 -0.07 0.10 0.05 -0.04 1.64 1.67 2qr3A1 LEU 41 HB3 -0.79 0.01 -0.03 -0.04 1.64 0.78 2qr3A1 LEU 41 HG -0.10 0.12 -0.00 -0.04 1.64 1.62 2qr3A1 LEU 41 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2qr3A1 LEU 41 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.53 2qr3A1 ARG 42 H -0.01 0.38 -0.30 -0.55 8.46 7.98 2qr3A1 ARG 42 HA 0.13 0.07 0.48 -0.75 4.34 4.27 2qr3A1 ARG 42 HB2 0.11 0.04 0.12 -0.04 1.90 2.13 2qr3A1 ARG 42 HB3 0.04 0.06 0.15 -0.04 1.80 2.02 2qr3A1 ARG 42 HG2 0.05 -0.01 -0.13 -0.04 1.67 1.54 2qr3A1 ARG 42 HG3 0.11 -0.01 0.05 -0.04 1.67 1.78 2qr3A1 ARG 42 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 2qr3A1 ARG 42 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 2qr3A1 GLU 43 H -0.02 0.40 -0.01 -0.55 8.60 8.43 2qr3A1 GLU 43 HA 0.00 0.14 0.51 -0.75 4.29 4.19 2qr3A1 GLU 43 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 2qr3A1 GLU 43 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2qr3A1 GLU 43 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 2qr3A1 GLU 43 HG3 0.01 0.09 0.03 -0.04 2.34 2.43 2qr3A1 GLU 44 H -0.05 0.53 -0.07 -0.55 8.60 8.46 2qr3A1 GLU 44 HA -0.03 0.20 0.67 -0.75 4.29 4.38 2qr3A1 GLU 44 HB2 -0.07 0.17 0.02 -0.04 2.09 2.17 2qr3A1 GLU 44 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.88 2qr3A1 GLU 44 HG2 -0.04 -0.07 -0.09 -0.04 2.34 2.10 2qr3A1 GLU 44 HG3 -0.05 -0.09 -0.03 -0.04 2.34 2.13 2qr3A1 ASN 45 H -0.05 0.16 -0.28 -0.55 8.53 7.81 2qr3A1 ASN 45 HA -0.05 0.00 0.28 -0.75 4.76 4.24 2qr3A1 ASN 45 HB2 -0.01 0.00 -0.00 -0.04 2.88 2.83 2qr3A1 ASN 45 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 2qr3A1 ASN 45 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2qr3A1 ASN 45 HD22 0.00 0.04 0.02 -0.04 7.74 7.77 2qr3A1 PRO 46 HA -0.05 0.06 0.40 -0.51 4.44 4.33 2qr3A1 PRO 46 HB2 -0.11 0.04 -0.15 -0.04 2.28 2.02 2qr3A1 PRO 46 HB3 -0.12 -0.07 -0.11 -0.04 2.02 1.68 2qr3A1 PRO 46 HG2 -0.17 0.07 -0.03 -0.04 2.03 1.86 2qr3A1 PRO 46 HG3 -0.20 -0.04 -0.06 -0.04 2.03 1.69 2qr3A1 PRO 46 HD2 -0.15 0.17 0.11 -0.04 3.68 3.77 2qr3A1 PRO 46 HD3 -0.12 0.06 -0.17 -0.04 3.65 3.37 2qr3A1 GLU 47 H -0.01 0.66 0.42 -0.55 8.60 9.13 2qr3A1 GLU 47 HA 0.00 0.20 0.91 -0.75 4.29 4.65 2qr3A1 GLU 47 HB2 0.11 -0.01 0.15 -0.04 2.09 2.30 2qr3A1 GLU 47 HB3 0.08 0.04 0.14 -0.04 1.99 2.21 2qr3A1 GLU 47 HG2 0.02 0.10 0.16 -0.04 2.34 2.58 2qr3A1 GLU 47 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2qr3A1 VAL 48 H -0.07 0.21 0.22 -0.55 8.24 8.05 2qr3A1 VAL 48 HA -0.05 0.35 0.50 -0.75 4.13 4.18 2qr3A1 VAL 48 HB 0.01 0.23 -0.20 -0.04 2.12 2.11 2qr3A1 VAL 48 HG13 -0.08 -0.04 -0.17 -0.04 0.97 0.64 2qr3A1 VAL 48 HG23 -0.06 -0.02 -0.15 -0.04 0.95 0.68 2qr3A1 VAL 49 H -0.08 0.59 0.28 -0.55 8.24 8.49 2qr3A1 VAL 49 HA -0.16 0.19 0.97 -0.75 4.13 4.37 2qr3A1 VAL 49 HB -0.07 -0.01 0.10 -0.04 2.12 2.10 2qr3A1 VAL 49 HG13 -0.13 -0.04 -0.25 -0.04 0.97 0.51 2qr3A1 VAL 49 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 2qr3A1 LEU 50 H -0.20 0.67 0.31 -0.55 8.37 8.60 2qr3A1 LEU 50 HA -0.16 0.27 0.93 -0.75 4.35 4.63 2qr3A1 LEU 50 HB2 -0.31 0.05 -0.01 -0.04 1.64 1.33 2qr3A1 LEU 50 HB3 -0.28 -0.07 0.19 -0.04 1.64 1.43 2qr3A1 LEU 50 HG -0.34 -0.10 -0.27 -0.04 1.64 0.89 2qr3A1 LEU 50 HD13 -0.47 0.06 -0.19 -0.04 0.93 0.29 2qr3A1 LEU 50 HD23 -0.94 -0.01 -0.12 -0.04 0.89 -0.22 2qr3A1 LEU 51 H -0.05 0.81 0.26 -0.55 8.37 8.84 2qr3A1 LEU 51 HA -0.13 0.13 0.96 -0.75 4.35 4.56 2qr3A1 LEU 51 HB2 -0.05 0.05 -0.19 -0.04 1.64 1.42 2qr3A1 LEU 51 HB3 0.02 0.03 -0.02 -0.04 1.64 1.62 2qr3A1 LEU 51 HG 0.11 0.01 -0.36 -0.04 1.64 1.36 2qr3A1 LEU 51 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.66 2qr3A1 LEU 51 HD23 0.18 0.02 -0.16 -0.04 0.89 0.88 2qr3A1 ASP 52 H -0.06 0.63 0.34 -0.55 8.40 8.76 2qr3A1 ASP 52 HA 0.11 0.10 0.62 -0.75 4.63 4.71 2qr3A1 ASP 52 HB2 0.04 0.14 0.40 -0.04 2.71 3.25 2qr3A1 ASP 52 HB3 0.08 0.01 0.20 -0.04 2.70 2.95 2qr3A1 MET 53 H 0.08 0.62 0.43 -0.55 8.47 9.06 2qr3A1 MET 53 HA 0.11 0.08 0.42 -0.75 4.52 4.37 2qr3A1 MET 53 HB2 0.04 0.19 0.15 -0.04 2.15 2.49 2qr3A1 MET 53 HB3 0.03 -0.08 0.14 -0.04 2.03 2.09 2qr3A1 MET 53 HG2 -0.02 -0.03 0.01 -0.04 2.63 2.55 2qr3A1 MET 53 HG3 0.02 -0.02 0.03 -0.04 2.56 2.55 2qr3A1 MET 53 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 2qr3A1 ASN 54 H 0.10 0.01 -0.33 -0.55 8.53 7.76 2qr3A1 ASN 54 HA 0.10 0.22 0.76 -0.75 4.76 5.09 2qr3A1 ASN 54 HB2 0.06 -0.06 0.04 -0.04 2.88 2.87 2qr3A1 ASN 54 HB3 0.05 0.06 0.15 -0.04 2.79 3.01 2qr3A1 ASN 54 HD21 0.03 0.00 -0.07 -0.04 7.03 6.94 2qr3A1 ASN 54 HD22 0.05 0.11 -0.07 -0.04 7.74 7.79 2qr3A1 PHE 55 H 0.28 0.46 -0.40 -0.55 8.34 8.13 2qr3A1 PHE 55 HA 0.00 -0.15 0.31 -0.75 4.62 4.03 2qr3A1 PHE 55 HB2 -0.01 0.02 0.04 -0.04 3.15 3.16 2qr3A1 PHE 55 HB3 0.09 0.06 -0.11 -0.04 3.06 3.06 2qr3A1 PHE 55 HD2 -0.63 -0.07 -0.14 -0.04 7.28 6.39 2qr3A1 PHE 55 HE2 -0.82 0.06 -0.22 -0.04 7.38 6.35 2qr3A1 PHE 55 HZ -0.38 -0.13 -0.60 -0.04 7.32 6.17 2qr3A1 THR 56 H -0.22 0.00 0.18 -0.55 8.28 7.70 2qr3A1 THR 56 HA -0.23 -0.02 0.36 -0.75 4.39 3.76 2qr3A1 THR 56 HB -0.11 -0.00 0.24 -0.04 4.32 4.41 2qr3A1 THR 56 HG23 -1.07 -0.04 -0.12 -0.04 1.22 -0.06 2qr3A1 SER 57 H 0.00 0.18 -0.09 -0.55 8.46 8.01 2qr3A1 SER 57 HA 0.01 0.22 0.19 -0.75 4.49 4.16 2qr3A1 SER 57 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 2qr3A1 SER 57 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 2qr3A1 ASN 63 HA -0.11 -0.16 0.23 -0.75 4.76 3.97 2qr3A1 ASN 63 HB2 -0.43 0.03 0.11 -0.04 2.88 2.55 2qr3A1 ASN 63 HB3 -0.86 -0.01 -0.06 -0.04 2.79 1.81 2qr3A1 ASN 63 HD21 -0.40 0.02 0.01 -0.04 7.03 6.62 2qr3A1 ASN 63 HD22 -0.56 0.01 0.02 -0.04 7.74 7.17 2qr3A1 GLU 64 H 0.08 -0.10 0.01 -0.55 8.60 8.05 2qr3A1 GLU 64 HA 0.25 0.54 0.64 -0.75 4.29 4.97 2qr3A1 GLU 64 HB2 0.09 -0.08 0.10 -0.04 2.09 2.15 2qr3A1 GLU 64 HB3 0.15 -0.06 0.25 -0.04 1.99 2.29 2qr3A1 GLU 64 HG2 0.07 0.11 -0.45 -0.04 2.34 2.04 2qr3A1 GLU 64 HG3 0.04 0.12 -0.70 -0.04 2.34 1.76 2qr3A1 GLY 65 H 0.20 0.61 0.22 -0.55 8.43 8.92 2qr3A1 GLY 65 HA2 0.39 0.08 0.30 -0.51 4.01 4.27 2qr3A1 GLY 65 HA3 0.20 0.05 0.38 -0.51 4.01 4.12 2qr3A1 LEU 66 H 0.13 0.09 -0.12 -0.55 8.37 7.92 2qr3A1 LEU 66 HA 0.10 0.13 0.37 -0.75 4.35 4.19 2qr3A1 LEU 66 HB2 0.06 -0.06 0.05 -0.04 1.64 1.66 2qr3A1 LEU 66 HB3 0.04 0.11 -0.01 -0.04 1.64 1.74 2qr3A1 LEU 66 HG 0.06 -0.11 0.03 -0.04 1.64 1.58 2qr3A1 LEU 66 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2qr3A1 LEU 66 HD23 0.04 0.06 -0.04 -0.04 0.89 0.91 2qr3A1 PHE 67 H 0.18 -0.02 -0.23 -0.55 8.34 7.72 2qr3A1 PHE 67 HA -0.10 0.09 0.45 -0.75 4.62 4.31 2qr3A1 PHE 67 HB2 -0.18 -0.04 0.08 -0.04 3.15 2.97 2qr3A1 PHE 67 HB3 -0.29 0.17 0.03 -0.04 3.06 2.94 2qr3A1 PHE 67 HD2 -1.13 0.02 -0.13 -0.04 7.28 5.99 2qr3A1 PHE 67 HE2 -1.18 -0.00 -0.08 -0.04 7.38 6.08 2qr3A1 PHE 67 HZ -0.39 0.01 -0.06 -0.04 7.32 6.83 2qr3A1 TRP 68 H 0.30 0.45 -0.20 -0.55 7.97 7.97 2qr3A1 TRP 68 HA -0.04 0.02 0.37 -0.75 4.62 4.22 2qr3A1 TRP 68 HB2 0.24 0.06 0.01 -0.04 3.23 3.50 2qr3A1 TRP 68 HB3 0.19 -0.04 -0.07 -0.04 3.23 3.26 2qr3A1 TRP 68 HD1 0.31 0.11 -0.32 -0.04 7.22 7.28 2qr3A1 TRP 68 HE1 -0.08 0.12 -0.19 -0.04 10.20 10.00 2qr3A1 TRP 68 HE3 0.15 -0.01 -0.04 -0.04 7.59 7.65 2qr3A1 TRP 68 HZ2 0.03 0.02 -0.06 -0.04 7.44 7.39 2qr3A1 TRP 68 HZ3 0.18 0.03 -0.07 -0.04 7.13 7.23 2qr3A1 TRP 68 HH2 0.18 -0.02 -0.05 -0.04 7.19 7.27 2qr3A1 LEU 69 H 0.21 0.59 -0.14 -0.55 8.37 8.48 2qr3A1 LEU 69 HA 0.11 0.00 0.40 -0.75 4.35 4.12 2qr3A1 LEU 69 HB2 0.11 -0.09 0.04 -0.04 1.64 1.66 2qr3A1 LEU 69 HB3 0.11 0.08 0.16 -0.04 1.64 1.95 2qr3A1 LEU 69 HG 0.08 0.11 -0.36 -0.04 1.64 1.43 2qr3A1 LEU 69 HD13 0.06 0.00 -0.09 -0.04 0.93 0.85 2qr3A1 LEU 69 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 2qr3A1 HIS 70 H 0.06 0.41 -0.32 -0.55 8.41 8.01 2qr3A1 HIS 70 HA -0.05 0.11 0.28 -0.75 4.63 4.22 2qr3A1 HIS 70 HB2 -0.09 0.05 0.12 -0.04 3.26 3.31 2qr3A1 HIS 70 HB3 -0.26 0.08 0.13 -0.04 3.20 3.10 2qr3A1 HIS 70 HD2 -0.15 -0.03 -0.11 -0.04 6.97 6.63 2qr3A1 HIS 70 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 2qr3A1 GLU 71 H -0.20 0.37 -0.18 -0.55 8.60 8.05 2qr3A1 GLU 71 HA -0.18 0.04 0.37 -0.75 4.29 3.77 2qr3A1 GLU 71 HB2 -0.15 0.01 0.10 -0.04 2.09 2.00 2qr3A1 GLU 71 HB3 -0.08 -0.04 -0.01 -0.04 1.99 1.82 2qr3A1 GLU 71 HG2 -1.18 0.21 0.03 -0.04 2.34 1.36 2qr3A1 GLU 71 HG3 -0.98 -0.07 -0.05 -0.04 2.34 1.20 2qr3A1 ILE 72 H 0.09 0.58 -0.14 -0.55 8.25 8.23 2qr3A1 ILE 72 HA 0.19 -0.02 0.43 -0.75 4.18 4.02 2qr3A1 ILE 72 HB 0.09 0.12 0.11 -0.04 1.89 2.17 2qr3A1 ILE 72 HG12 0.13 -0.06 -0.05 -0.04 1.49 1.47 2qr3A1 ILE 72 HG13 0.24 0.05 0.03 -0.04 1.21 1.48 2qr3A1 ILE 72 HG23 0.08 0.01 -0.19 -0.04 0.93 0.80 2qr3A1 ILE 72 HD13 0.06 -0.04 -0.14 -0.04 0.88 0.71 2qr3A1 LYS 73 H -0.02 0.56 -0.21 -0.55 8.42 8.20 2qr3A1 LYS 73 HA 0.01 0.18 0.15 -0.75 4.32 3.91 2qr3A1 LYS 73 HB2 -0.12 0.02 0.04 -0.04 1.87 1.77 2qr3A1 LYS 73 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.71 2qr3A1 LYS 73 HG2 0.01 0.23 0.07 -0.04 1.46 1.73 2qr3A1 LYS 73 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 2qr3A1 LYS 73 HD2 0.03 0.02 -0.09 -0.04 1.69 1.60 2qr3A1 LYS 73 HD3 0.03 -0.15 -0.00 -0.04 1.68 1.51 2qr3A1 LYS 73 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 2qr3A1 LYS 73 HE3 0.01 0.02 0.05 -0.04 2.99 3.02 2qr3A1 ARG 74 H -0.16 0.37 -0.40 -0.55 8.46 7.71 2qr3A1 ARG 74 HA -0.17 -0.00 0.37 -0.75 4.34 3.79 2qr3A1 ARG 74 HB2 -0.27 0.13 0.14 -0.04 1.90 1.86 2qr3A1 ARG 74 HB3 -0.13 0.06 0.09 -0.04 1.80 1.78 2qr3A1 ARG 74 HG2 -0.10 -0.01 -0.03 -0.04 1.67 1.48 2qr3A1 ARG 74 HG3 -0.14 -0.04 0.03 -0.04 1.67 1.48 2qr3A1 ARG 74 HD2 -0.08 0.01 -0.04 -0.04 3.22 3.07 2qr3A1 ARG 74 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.04 2qr3A1 GLN 75 H -0.10 0.33 -0.22 -0.55 8.47 7.94 2qr3A1 GLN 75 HA -0.24 0.09 0.71 -0.75 4.36 4.17 2qr3A1 GLN 75 HB2 -0.19 -0.06 0.04 -0.04 2.15 1.90 2qr3A1 GLN 75 HB3 -0.32 0.07 0.07 -0.04 2.02 1.80 2qr3A1 GLN 75 HG2 -0.61 -0.05 -0.05 -0.04 2.40 1.65 2qr3A1 GLN 75 HG3 -1.30 0.02 -0.15 -0.04 2.39 0.92 2qr3A1 GLN 75 HE21 -0.15 -0.04 0.04 -0.04 6.97 6.77 2qr3A1 GLN 75 HE22 -0.32 0.01 0.04 -0.04 7.69 7.38 2qr3A1 TYR 76 H 0.01 0.69 -0.04 -0.55 8.29 8.40 2qr3A1 TYR 76 HA -0.02 0.10 0.88 -0.75 4.56 4.77 2qr3A1 TYR 76 HB2 -0.01 0.06 0.13 -0.04 3.06 3.20 2qr3A1 TYR 76 HB3 -0.01 -0.04 0.08 -0.04 2.98 2.97 2qr3A1 TYR 76 HD2 -0.00 0.04 0.00 -0.04 7.15 7.15 2qr3A1 TYR 76 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 2qr3A1 ARG 77 H -0.01 0.18 -0.10 -0.55 8.46 7.98 2qr3A1 ARG 77 HA -0.01 0.22 0.27 -0.75 4.34 4.07 2qr3A1 ARG 77 HB2 -0.01 -0.09 0.09 -0.04 1.90 1.85 2qr3A1 ARG 77 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 2qr3A1 ARG 77 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 2qr3A1 ARG 77 HG3 -0.05 0.25 -0.03 -0.04 1.67 1.80 2qr3A1 ARG 77 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.12 2qr3A1 ARG 77 HD3 -0.05 0.05 0.00 -0.04 3.22 3.18 2qr3A1 ASP 78 H 0.05 -0.00 -0.31 -0.55 8.40 7.59 2qr3A1 ASP 78 HA 0.02 0.21 0.70 -0.75 4.63 4.81 2qr3A1 ASP 78 HB2 0.03 -0.02 0.02 -0.04 2.71 2.70 2qr3A1 ASP 78 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 2qr3A1 LEU 79 H 0.06 0.45 -0.31 -0.55 8.37 8.02 2qr3A1 LEU 79 HA 0.01 0.19 0.48 -0.75 4.35 4.27 2qr3A1 LEU 79 HB2 0.02 -0.06 -0.01 -0.04 1.64 1.55 2qr3A1 LEU 79 HB3 0.06 0.12 0.08 -0.04 1.64 1.86 2qr3A1 LEU 79 HG -0.04 -0.02 -0.38 -0.04 1.64 1.16 2qr3A1 LEU 79 HD13 -0.06 0.04 -0.30 -0.04 0.93 0.57 2qr3A1 LEU 79 HD23 -0.17 -0.04 -0.11 -0.04 0.89 0.54 2qr3A1 PRO 80 HA 0.00 0.04 0.53 -0.51 4.44 4.50 2qr3A1 PRO 80 HB2 -0.01 -0.15 0.07 -0.04 2.28 2.14 2qr3A1 PRO 80 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 2qr3A1 PRO 80 HG2 0.00 0.21 0.24 -0.04 2.03 2.44 2qr3A1 PRO 80 HG3 0.00 0.00 0.17 -0.04 2.03 2.16 2qr3A1 PRO 80 HD2 -0.01 0.19 0.19 -0.04 3.68 4.02 2qr3A1 PRO 80 HD3 0.00 0.38 0.42 -0.04 3.65 4.41 2qr3A1 VAL 81 H 0.01 0.20 0.29 -0.55 8.24 8.18 2qr3A1 VAL 81 HA -0.03 0.18 0.98 -0.75 4.13 4.50 2qr3A1 VAL 81 HB 0.03 -0.00 0.17 -0.04 2.12 2.28 2qr3A1 VAL 81 HG13 0.02 -0.05 -0.19 -0.04 0.97 0.71 2qr3A1 VAL 81 HG23 0.01 0.08 -0.14 -0.04 0.95 0.86 2qr3A1 VAL 82 H -0.05 0.80 0.34 -0.55 8.24 8.77 2qr3A1 VAL 82 HA 0.02 0.22 0.93 -0.75 4.13 4.55 2qr3A1 VAL 82 HB -0.11 -0.03 0.08 -0.04 2.12 2.02 2qr3A1 VAL 82 HG13 -0.06 -0.02 -0.39 -0.04 0.97 0.46 2qr3A1 VAL 82 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.66 2qr3A1 LEU 83 H 0.11 0.52 0.32 -0.55 8.37 8.77 2qr3A1 LEU 83 HA 0.08 0.24 0.72 -0.75 4.35 4.63 2qr3A1 LEU 83 HB2 0.14 -0.01 0.15 -0.04 1.64 1.88 2qr3A1 LEU 83 HB3 0.08 -0.10 -0.02 -0.04 1.64 1.56 2qr3A1 LEU 83 HG 0.09 0.07 -0.04 -0.04 1.64 1.71 2qr3A1 LEU 83 HD13 0.06 0.00 -0.02 -0.04 0.93 0.94 2qr3A1 LEU 83 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 2qr3A1 PHE 84 H 0.18 0.64 0.22 -0.55 8.34 8.82 2qr3A1 PHE 84 HA 0.00 0.27 0.79 -0.75 4.62 4.92 2qr3A1 PHE 84 HB2 -0.08 0.05 -0.23 -0.04 3.15 2.85 2qr3A1 PHE 84 HB3 -0.05 -0.18 0.02 -0.04 3.06 2.81 2qr3A1 PHE 84 HD2 -0.10 0.11 -0.10 -0.04 7.28 7.15 2qr3A1 PHE 84 HE2 -0.30 0.02 -0.20 -0.04 7.38 6.86 2qr3A1 PHE 84 HZ -1.79 -0.01 -0.11 -0.04 7.32 5.37 2qr3A1 THR 85 H 0.19 0.74 0.29 -0.55 8.28 8.95 2qr3A1 THR 85 HA -0.01 0.03 0.99 -0.75 4.39 4.65 2qr3A1 THR 85 HB -0.06 -0.00 -0.23 -0.04 4.32 3.98 2qr3A1 THR 85 HG23 -0.14 0.04 -0.17 -0.04 1.22 0.90 2qr3A1 ALA 86 H -0.04 0.09 0.18 -0.55 8.40 8.09 2qr3A1 ALA 86 HA -0.02 0.27 0.77 -0.75 4.34 4.60 2qr3A1 ALA 86 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 2qr3A1 TYR 87 H 0.16 0.37 0.25 -0.55 8.29 8.52 2qr3A1 TYR 87 HA 0.02 0.09 0.48 -0.75 4.56 4.40 2qr3A1 TYR 87 HB2 0.02 0.00 0.18 -0.04 3.06 3.22 2qr3A1 TYR 87 HB3 0.02 0.03 0.04 -0.04 2.98 3.03 2qr3A1 TYR 87 HD2 0.04 0.02 0.11 -0.04 7.15 7.27 2qr3A1 TYR 87 HE2 0.06 0.06 -0.07 -0.04 6.85 6.85 2qr3A1 ALA 88 H 0.09 0.07 -0.22 -0.55 8.40 7.79 2qr3A1 ALA 88 HA 0.06 0.14 0.38 -0.75 4.34 4.17 2qr3A1 ALA 88 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2qr3A1 ASP 89 H -0.00 0.40 -0.57 -0.55 8.40 7.68 2qr3A1 ASP 89 HA -0.01 0.27 1.02 -0.75 4.63 5.15 2qr3A1 ASP 89 HB2 -0.03 -0.03 0.08 -0.04 2.71 2.69 2qr3A1 ASP 89 HB3 -0.03 -0.05 0.18 -0.04 2.70 2.76 2qr3A1 ILE 90 H -0.02 0.52 -0.14 -0.55 8.25 8.06 2qr3A1 ILE 90 HA -0.26 0.01 0.21 -0.75 4.18 3.39 2qr3A1 ILE 90 HB -0.07 0.01 0.03 -0.04 1.89 1.82 2qr3A1 ILE 90 HG12 0.05 0.35 0.18 -0.04 1.49 2.03 2qr3A1 ILE 90 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.11 2qr3A1 ILE 90 HG23 -0.12 0.01 -0.01 -0.04 0.93 0.76 2qr3A1 ILE 90 HD13 0.14 -0.00 0.02 -0.04 0.88 0.99 2qr3A1 ASP 91 H -0.03 0.16 -0.24 -0.55 8.40 7.74 2qr3A1 ASP 91 HA -0.03 0.11 0.50 -0.75 4.63 4.45 2qr3A1 ASP 91 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 2qr3A1 ASP 91 HB3 -0.00 0.04 0.07 -0.04 2.70 2.76 2qr3A1 LEU 92 H -0.05 0.21 -0.20 -0.55 8.37 7.77 2qr3A1 LEU 92 HA -0.03 0.10 0.54 -0.75 4.35 4.21 2qr3A1 LEU 92 HB2 -0.04 0.11 0.15 -0.04 1.64 1.82 2qr3A1 LEU 92 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 2qr3A1 LEU 92 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 2qr3A1 LEU 92 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2qr3A1 LEU 92 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2qr3A1 ALA 93 H -0.20 0.34 -0.15 -0.55 8.40 7.84 2qr3A1 ALA 93 HA -0.16 0.03 0.43 -0.75 4.34 3.87 2qr3A1 ALA 93 HB3 -0.86 0.02 0.01 -0.04 1.41 0.54 2qr3A1 VAL 94 H -0.22 0.58 -0.10 -0.55 8.24 7.94 2qr3A1 VAL 94 HA 0.12 0.03 0.40 -0.75 4.13 3.93 2qr3A1 VAL 94 HB -0.01 0.09 0.17 -0.04 2.12 2.32 2qr3A1 VAL 94 HG13 0.06 0.00 -0.07 -0.04 0.97 0.92 2qr3A1 VAL 94 HG23 0.06 0.02 0.03 -0.04 0.95 1.03 2qr3A1 ARG 95 H -0.03 0.43 -0.21 -0.55 8.46 8.10 2qr3A1 ARG 95 HA 0.02 0.03 0.44 -0.75 4.34 4.08 2qr3A1 ARG 95 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 2qr3A1 ARG 95 HB3 -0.00 0.05 0.16 -0.04 1.80 1.97 2qr3A1 ARG 95 HG2 0.01 0.01 -0.17 -0.04 1.67 1.48 2qr3A1 ARG 95 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2qr3A1 ARG 95 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2qr3A1 ARG 95 HD3 0.00 -0.05 0.00 -0.04 3.22 3.13 2qr3A1 GLY 96 H -0.00 0.49 -0.25 -0.55 8.43 8.11 2qr3A1 GLY 96 HA2 0.05 -0.00 0.39 -0.51 4.01 3.93 2qr3A1 GLY 96 HA3 0.05 0.01 0.28 -0.51 4.01 3.83 2qr3A1 ILE 97 H 0.10 0.45 -0.13 -0.55 8.25 8.12 2qr3A1 ILE 97 HA 0.09 0.18 0.41 -0.75 4.18 4.12 2qr3A1 ILE 97 HB 0.13 0.09 0.12 -0.04 1.89 2.19 2qr3A1 ILE 97 HG12 0.36 0.11 -0.03 -0.04 1.49 1.89 2qr3A1 ILE 97 HG13 0.28 -0.07 -0.06 -0.04 1.21 1.31 2qr3A1 ILE 97 HG23 0.07 0.02 -0.13 -0.04 0.93 0.84 2qr3A1 ILE 97 HD13 0.19 -0.02 -0.29 -0.04 0.88 0.71 2qr3A1 LYS 98 H 0.06 0.41 -0.15 -0.55 8.42 8.18 2qr3A1 LYS 98 HA 0.04 0.01 0.44 -0.75 4.32 4.05 2qr3A1 LYS 98 HB2 0.03 0.18 0.18 -0.04 1.87 2.22 2qr3A1 LYS 98 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 2qr3A1 LYS 98 HG2 0.03 -0.03 0.05 -0.04 1.46 1.46 2qr3A1 LYS 98 HG3 0.04 0.08 0.07 -0.04 1.46 1.61 2qr3A1 LYS 98 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 2qr3A1 LYS 98 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2qr3A1 LYS 98 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 2qr3A1 LYS 98 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.87 2qr3A1 GLU 99 H 0.05 0.27 -0.51 -0.55 8.60 7.86 2qr3A1 GLU 99 HA 0.04 0.10 0.59 -0.75 4.29 4.27 2qr3A1 GLU 99 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 2qr3A1 GLU 99 HB3 0.07 -0.05 0.14 -0.04 1.99 2.10 2qr3A1 GLU 99 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 2qr3A1 GLU 99 HG3 0.02 0.13 -0.06 -0.04 2.34 2.39 2qr3A1 GLY 100 H 0.05 0.37 -0.32 -0.55 8.43 7.98 2qr3A1 GLY 100 HA2 0.03 0.03 0.21 -0.51 4.01 3.78 2qr3A1 GLY 100 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 2qr3A1 ALA 101 H 0.06 0.44 -0.00 -0.55 8.40 8.35 2qr3A1 ALA 101 HA 0.05 0.06 0.68 -0.75 4.34 4.37 2qr3A1 ALA 101 HB3 0.08 -0.05 -0.11 -0.04 1.41 1.30 2qr3A1 SER 102 H 0.03 0.47 0.39 -0.55 8.46 8.80 2qr3A1 SER 102 HA 0.02 0.14 0.46 -0.75 4.49 4.35 2qr3A1 SER 102 HB2 -0.00 -0.06 -0.00 -0.04 3.95 3.85 2qr3A1 SER 102 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.91 2qr3A1 ASP 103 H 0.04 0.31 0.15 -0.55 8.40 8.36 2qr3A1 ASP 103 HA -0.04 0.10 0.39 -0.75 4.63 4.33 2qr3A1 ASP 103 HB2 -0.04 0.12 -0.35 -0.04 2.71 2.40 2qr3A1 ASP 103 HB3 -0.05 -0.08 -0.12 -0.04 2.70 2.41 2qr3A1 PHE 104 H -0.30 0.28 0.18 -0.55 8.34 7.94 2qr3A1 PHE 104 HA -0.00 0.20 0.46 -0.75 4.62 4.52 2qr3A1 PHE 104 HB2 0.03 0.00 0.06 -0.04 3.15 3.20 2qr3A1 PHE 104 HB3 0.02 0.05 0.02 -0.04 3.06 3.10 2qr3A1 PHE 104 HD2 0.01 0.03 -0.36 -0.04 7.28 6.92 2qr3A1 PHE 104 HE2 0.00 0.01 -0.14 -0.04 7.38 7.21 2qr3A1 PHE 104 HZ 0.02 0.02 -0.07 -0.04 7.32 7.24 2qr3A1 VAL 105 H 0.26 0.67 0.30 -0.55 8.24 8.92 2qr3A1 VAL 105 HA 0.11 0.15 0.81 -0.75 4.13 4.45 2qr3A1 VAL 105 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 2qr3A1 VAL 105 HG13 0.17 0.02 -0.09 -0.04 0.97 1.03 2qr3A1 VAL 105 HG23 -0.10 0.03 -0.20 -0.04 0.95 0.63 2qr3A1 VAL 106 H 0.17 0.15 0.10 -0.55 8.24 8.11 2qr3A1 VAL 106 HA 0.05 0.23 0.78 -0.75 4.13 4.43 2qr3A1 VAL 106 HB -0.12 -0.01 0.03 -0.04 2.12 1.98 2qr3A1 VAL 106 HG13 -1.06 0.02 -0.17 -0.04 0.97 -0.28 2qr3A1 VAL 106 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.82 2qr3A1 LYS 107 H -0.04 0.69 0.25 -0.55 8.42 8.76 2qr3A1 LYS 107 HA 0.32 0.04 0.53 -0.75 4.32 4.45 2qr3A1 LYS 107 HB2 -0.04 -0.09 -0.04 -0.04 1.87 1.66 2qr3A1 LYS 107 HB3 0.10 0.00 -0.00 -0.04 1.79 1.85 2qr3A1 LYS 107 HG2 -0.71 0.03 -0.15 -0.04 1.46 0.59 2qr3A1 LYS 107 HG3 -0.49 0.02 -0.34 -0.04 1.46 0.61 2qr3A1 LYS 107 HD2 -0.27 -0.09 -0.25 -0.04 1.69 1.03 2qr3A1 LYS 107 HD3 -0.18 0.01 -0.10 -0.04 1.68 1.37 2qr3A1 LYS 107 HE2 -0.96 0.03 -0.10 -0.04 2.99 1.92 2qr3A1 LYS 107 HE3 -1.45 0.03 -0.18 -0.04 2.99 1.34 2qr3A1 PRO 108 HA -0.01 -0.04 0.38 -0.51 4.44 4.26 2qr3A1 PRO 108 HB2 -0.15 0.13 -0.01 -0.04 2.28 2.21 2qr3A1 PRO 108 HB3 -0.12 0.00 0.11 -0.04 2.02 1.96 2qr3A1 PRO 108 HG2 0.10 0.06 0.08 -0.04 2.03 2.22 2qr3A1 PRO 108 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2qr3A1 PRO 108 HD2 0.34 0.11 0.41 -0.04 3.68 4.51 2qr3A1 PRO 108 HD3 0.11 0.04 0.20 -0.04 3.65 3.95 2qr3A1 TRP 109 H -0.08 0.03 0.14 -0.55 7.97 7.51 2qr3A1 TRP 109 HA 0.11 0.28 0.71 -0.75 4.62 4.96 2qr3A1 TRP 109 HB2 0.15 0.01 0.06 -0.04 3.23 3.40 2qr3A1 TRP 109 HB3 0.32 0.06 0.01 -0.04 3.23 3.58 2qr3A1 TRP 109 HD1 0.07 0.05 -0.68 -0.04 7.22 6.63 2qr3A1 TRP 109 HE1 0.07 0.04 -0.13 -0.04 10.20 10.14 2qr3A1 TRP 109 HE3 -0.02 -0.07 0.03 -0.04 7.59 7.49 2qr3A1 TRP 109 HZ2 0.08 0.05 -0.09 -0.04 7.44 7.44 2qr3A1 TRP 109 HZ3 -0.10 -0.05 -0.02 -0.04 7.13 6.91 2qr3A1 TRP 109 HH2 0.05 -0.01 -0.02 -0.04 7.19 7.16 2qr3A1 ASP 110 H 0.28 0.18 0.17 -0.55 8.40 8.48 2qr3A1 ASP 110 HA 0.04 0.20 0.84 -0.75 4.63 4.96 2qr3A1 ASP 110 HB2 0.08 0.14 0.10 -0.04 2.71 2.98 2qr3A1 ASP 110 HB3 0.12 -0.02 0.18 -0.04 2.70 2.94 2qr3A1 ASN 111 H 0.10 0.23 0.10 -0.55 8.53 8.42 2qr3A1 ASN 111 HA 0.46 0.09 0.25 -0.75 4.76 4.80 2qr3A1 ASN 111 HB2 0.10 -0.02 0.13 -0.04 2.88 3.05 2qr3A1 ASN 111 HB3 0.15 0.11 0.00 -0.04 2.79 3.00 2qr3A1 ASN 111 HD21 0.06 0.03 0.01 -0.04 7.03 7.08 2qr3A1 ASN 111 HD22 0.07 0.03 0.02 -0.04 7.74 7.83 2qr3A1 GLN 112 H 0.08 0.08 -0.06 -0.55 8.47 8.03 2qr3A1 GLN 112 HA 0.02 0.18 0.50 -0.75 4.36 4.31 2qr3A1 GLN 112 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 2qr3A1 GLN 112 HB3 0.04 -0.01 0.04 -0.04 2.02 2.04 2qr3A1 GLN 112 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 2qr3A1 GLN 112 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.30 2qr3A1 GLN 112 HE21 0.02 0.06 -0.01 -0.04 6.97 7.00 2qr3A1 GLN 112 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2qr3A1 LYS 113 H 0.08 0.02 -0.22 -0.55 8.42 7.75 2qr3A1 LYS 113 HA 0.02 0.10 0.45 -0.75 4.32 4.14 2qr3A1 LYS 113 HB2 0.07 -0.04 0.11 -0.04 1.87 1.96 2qr3A1 LYS 113 HB3 0.11 0.02 0.08 -0.04 1.79 1.95 2qr3A1 LYS 113 HG2 0.02 0.02 0.00 -0.04 1.46 1.47 2qr3A1 LYS 113 HG3 0.02 0.04 0.06 -0.04 1.46 1.54 2qr3A1 LYS 113 HD2 0.06 -0.01 0.04 -0.04 1.69 1.73 2qr3A1 LYS 113 HD3 0.07 -0.04 0.04 -0.04 1.68 1.71 2qr3A1 LYS 113 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 2qr3A1 LYS 113 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 2qr3A1 LEU 114 H 0.13 0.52 -0.19 -0.55 8.37 8.28 2qr3A1 LEU 114 HA -0.06 0.01 0.36 -0.75 4.35 3.90 2qr3A1 LEU 114 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.55 2qr3A1 LEU 114 HB3 0.05 0.15 0.12 -0.04 1.64 1.91 2qr3A1 LEU 114 HG -0.25 0.07 -0.33 -0.04 1.64 1.09 2qr3A1 LEU 114 HD13 -0.63 -0.02 -0.08 -0.04 0.93 0.16 2qr3A1 LEU 114 HD23 -0.73 -0.01 -0.09 -0.04 0.89 0.01 2qr3A1 LEU 115 H -0.01 0.44 -0.14 -0.55 8.37 8.11 2qr3A1 LEU 115 HA -0.06 0.03 0.31 -0.75 4.35 3.87 2qr3A1 LEU 115 HB2 -0.12 0.04 0.09 -0.04 1.64 1.61 2qr3A1 LEU 115 HB3 -0.09 0.06 0.16 -0.04 1.64 1.74 2qr3A1 LEU 115 HG -0.20 -0.01 -0.23 -0.04 1.64 1.15 2qr3A1 LEU 115 HD13 -0.28 -0.00 0.00 -0.04 0.93 0.61 2qr3A1 LEU 115 HD23 -0.57 0.01 -0.02 -0.04 0.89 0.27 2qr3A1 GLU 116 H -0.03 0.51 -0.16 -0.55 8.60 8.37 2qr3A1 GLU 116 HA -0.04 0.04 0.35 -0.75 4.29 3.89 2qr3A1 GLU 116 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 2qr3A1 GLU 116 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 2qr3A1 GLU 116 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 2qr3A1 GLU 116 HG3 -0.02 0.26 0.09 -0.04 2.34 2.63 2qr3A1 THR 117 H -0.03 0.63 -0.12 -0.55 8.28 8.20 2qr3A1 THR 117 HA -0.04 0.02 0.43 -0.75 4.39 4.04 2qr3A1 THR 117 HB -0.07 0.08 0.07 -0.04 4.32 4.35 2qr3A1 THR 117 HG23 -0.07 -0.01 -0.19 -0.04 1.22 0.91 2qr3A1 LEU 118 H -0.04 0.44 -0.31 -0.55 8.37 7.91 2qr3A1 LEU 118 HA -0.03 0.02 0.29 -0.75 4.35 3.87 2qr3A1 LEU 118 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 2qr3A1 LEU 118 HB3 0.08 -0.01 -0.09 -0.04 1.64 1.57 2qr3A1 LEU 118 HG -0.16 0.03 -0.05 -0.04 1.64 1.42 2qr3A1 LEU 118 HD13 -0.26 -0.03 -0.15 -0.04 0.93 0.45 2qr3A1 LEU 118 HD23 -0.20 -0.02 -0.16 -0.04 0.89 0.47 2qr3A1 LEU 119 H 0.02 0.70 0.01 -0.55 8.37 8.55 2qr3A1 LEU 119 HA -0.00 0.07 0.40 -0.75 4.35 4.06 2qr3A1 LEU 119 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 2qr3A1 LEU 119 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.51 2qr3A1 LEU 119 HG -0.07 0.18 0.03 -0.04 1.64 1.74 2qr3A1 LEU 119 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.69 2qr3A1 LEU 119 HD23 -0.30 -0.00 -0.07 -0.04 0.89 0.48 2qr3A1 ASN 120 H -0.02 0.60 -0.18 -0.55 8.53 8.39 2qr3A1 ASN 120 HA -0.02 0.00 0.40 -0.75 4.76 4.39 2qr3A1 ASN 120 HB2 -0.02 0.00 0.11 -0.04 2.88 2.93 2qr3A1 ASN 120 HB3 -0.02 0.00 -0.02 -0.04 2.79 2.71 2qr3A1 ASN 120 HD21 -0.02 -0.09 -0.04 -0.04 7.03 6.84 2qr3A1 ASN 120 HD22 -0.03 -0.04 -0.04 -0.04 7.74 7.59 2qr3A1 ALA 121 H -0.01 0.50 -0.24 -0.55 8.40 8.11 2qr3A1 ALA 121 HA -0.01 0.03 0.34 -0.75 4.34 3.95 2qr3A1 ALA 121 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.34 2qr3A1 ALA 122 H 0.04 0.38 -0.33 -0.55 8.40 7.94 2qr3A1 ALA 122 HA 0.03 0.24 0.57 -0.75 4.34 4.43 2qr3A1 ALA 122 HB3 0.12 -0.04 0.03 -0.04 1.41 1.47 2qr3A1 SER 123 H 0.00 0.22 -0.58 -0.55 8.46 7.56 2qr3A1 SER 123 HA -0.01 0.20 0.83 -0.75 4.49 4.76 2qr3A1 SER 123 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.93 2qr3A1 SER 123 HB3 -0.02 -0.10 0.15 -0.04 3.93 3.92 2qr3A1 GLN 124 H -0.00 0.24 -0.20 -0.55 8.47 7.97 2qr3A1 GLN 124 HA -0.01 0.09 0.97 -0.75 4.36 4.66 2qr3A1 GLN 124 HB2 -0.00 0.12 0.12 -0.04 2.15 2.34 2qr3A1 GLN 124 HB3 -0.00 -0.12 0.09 -0.04 2.02 1.94 2qr3A1 GLN 124 HG2 -0.00 0.20 0.02 -0.04 2.40 2.58 2qr3A1 GLN 124 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 2qr3A1 GLN 124 HE21 -0.01 -0.14 -0.01 -0.04 6.97 6.77 2qr3A1 GLN 124 HE22 -0.01 0.34 -0.24 -0.04 7.69 7.74 2qr3A1 ALA 125 H -0.00 0.08 0.06 -0.55 8.40 8.00 2qr3A1 ALA 125 HA -0.00 0.12 0.22 -0.75 4.34 3.92 2qr3A1 ALA 125 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45