============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 34 0.900 101.088 -47.080-121.105 -99.200 -91.000 PHE 49 1.000 101.047 -23.693-124.211 -99.200 -91.000 TYR 57 0.840 102.917 -16.844-131.286 -99.200 -91.000 PHE 63 1.000 109.939 -8.229-139.940 -99.200 -91.000 PHE 65 1.000 105.052 0.764-145.411 -99.200 -91.000 PHE 106 1.000 101.321 1.940-160.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qamL1 ARG 2 HA -0.00 -0.02 0.17 -0.75 4.34 3.73 2qamL1 ARG 2 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 2qamL1 ARG 2 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 2qamL1 ARG 2 HG2 -0.00 -0.01 0.15 -0.04 1.67 1.77 2qamL1 ARG 2 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.70 2qamL1 ARG 2 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2qamL1 ARG 2 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2qamL1 LEU 3 H -0.00 0.12 0.08 -0.55 8.37 8.02 2qamL1 LEU 3 HA -0.00 0.07 0.35 -0.75 4.35 4.02 2qamL1 LEU 3 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.66 2qamL1 LEU 3 HB3 -0.00 -0.11 0.19 -0.04 1.64 1.69 2qamL1 LEU 3 HG -0.00 0.05 0.09 -0.04 1.64 1.73 2qamL1 LEU 3 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 2qamL1 LEU 3 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2qamL1 ASN 4 H -0.00 0.13 0.11 -0.55 8.53 8.22 2qamL1 ASN 4 HA -0.00 0.03 0.40 -0.75 4.76 4.43 2qamL1 ASN 4 HB2 -0.00 0.08 0.20 -0.04 2.88 3.12 2qamL1 ASN 4 HB3 -0.00 0.00 0.03 -0.04 2.79 2.78 2qamL1 ASN 4 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.90 2qamL1 ASN 4 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.66 2qamL1 THR 5 H -0.00 0.55 0.37 -0.55 8.28 8.65 2qamL1 THR 5 HA -0.00 -0.07 0.30 -0.75 4.39 3.87 2qamL1 THR 5 HB -0.00 -0.10 0.07 -0.04 4.32 4.25 2qamL1 THR 5 HG23 -0.00 0.09 0.09 -0.04 1.22 1.36 2qamL1 LEU 6 H -0.00 0.00 -0.63 -0.55 8.37 7.19 2qamL1 LEU 6 HA -0.00 0.05 0.70 -0.75 4.35 4.34 2qamL1 LEU 6 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.58 2qamL1 LEU 6 HB3 -0.00 -0.00 0.00 -0.04 1.64 1.60 2qamL1 LEU 6 HG -0.00 -0.02 -0.06 -0.04 1.64 1.52 2qamL1 LEU 6 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2qamL1 LEU 6 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 2qamL1 SER 7 H -0.00 0.15 0.22 -0.55 8.46 8.29 2qamL1 SER 7 HA -0.00 0.17 0.89 -0.75 4.49 4.79 2qamL1 SER 7 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2qamL1 SER 7 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 2qamL1 PRO 8 HA -0.00 0.02 0.46 -0.51 4.44 4.42 2qamL1 PRO 8 HB2 -0.00 0.07 0.06 -0.04 2.28 2.37 2qamL1 PRO 8 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.05 2qamL1 PRO 8 HG2 -0.00 0.01 0.07 -0.04 2.03 2.08 2qamL1 PRO 8 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2qamL1 PRO 8 HD2 -0.00 0.10 0.20 -0.04 3.68 3.95 2qamL1 PRO 8 HD3 -0.00 0.17 0.24 -0.04 3.65 4.02 2qamL1 ALA 9 H -0.00 0.03 0.17 -0.55 8.40 8.05 2qamL1 ALA 9 HA 0.00 0.16 0.42 -0.75 4.34 4.17 2qamL1 ALA 9 HB3 0.00 -0.02 0.11 -0.04 1.41 1.47 2qamL1 GLU 10 H 0.00 0.18 0.09 -0.55 8.60 8.31 2qamL1 GLU 10 HA 0.00 0.21 0.81 -0.75 4.29 4.56 2qamL1 GLU 10 HB2 0.00 -0.00 0.13 -0.04 2.09 2.18 2qamL1 GLU 10 HB3 0.00 0.01 0.26 -0.04 1.99 2.22 2qamL1 GLU 10 HG2 0.00 -0.00 0.04 -0.04 2.34 2.33 2qamL1 GLU 10 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 2qamL1 GLY 11 H 0.00 0.22 -0.03 -0.55 8.43 8.08 2qamL1 GLY 11 HA2 0.00 0.10 0.33 -0.51 4.01 3.93 2qamL1 GLY 11 HA3 0.00 0.22 0.84 -0.51 4.01 4.56 2qamL1 SER 12 H 0.00 0.05 -0.19 -0.55 8.46 7.77 2qamL1 SER 12 HA -0.00 0.09 0.31 -0.75 4.49 4.13 2qamL1 SER 12 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2qamL1 SER 12 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 2qamL1 LYS 13 H 0.00 -0.02 -0.58 -0.55 8.42 7.27 2qamL1 LYS 13 HA -0.00 0.22 0.85 -0.75 4.32 4.64 2qamL1 LYS 13 HB2 0.00 0.00 -0.04 -0.04 1.87 1.79 2qamL1 LYS 13 HB3 -0.00 -0.10 0.13 -0.04 1.79 1.78 2qamL1 LYS 13 HG2 -0.00 -0.15 -0.32 -0.04 1.46 0.95 2qamL1 LYS 13 HG3 -0.00 0.03 -0.04 -0.04 1.46 1.41 2qamL1 LYS 13 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2qamL1 LYS 13 HD3 -0.00 0.22 -0.06 -0.04 1.68 1.80 2qamL1 LYS 13 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.85 2qamL1 LYS 13 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2qamL1 LYS 14 H -0.00 0.08 0.11 -0.55 8.42 8.06 2qamL1 LYS 14 HA 0.00 0.13 0.51 -0.75 4.32 4.20 2qamL1 LYS 14 HB2 0.00 -0.00 -0.17 -0.04 1.87 1.65 2qamL1 LYS 14 HB3 0.00 -0.04 0.13 -0.04 1.79 1.83 2qamL1 LYS 14 HG2 0.00 0.31 -0.13 -0.04 1.46 1.59 2qamL1 LYS 14 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 2qamL1 LYS 14 HD2 0.00 -0.01 0.15 -0.04 1.69 1.79 2qamL1 LYS 14 HD3 0.00 -0.00 0.06 -0.04 1.68 1.70 2qamL1 LYS 14 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 2qamL1 LYS 14 HE3 0.00 -0.05 0.10 -0.04 2.99 3.00 2qamL1 ALA 15 H -0.00 0.01 0.10 -0.55 8.40 7.96 2qamL1 ALA 15 HA -0.00 0.01 0.41 -0.75 4.34 4.01 2qamL1 ALA 15 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2qamL1 GLY 16 H 0.00 0.17 0.40 -0.55 8.43 8.46 2qamL1 GLY 16 HA2 0.00 -0.05 0.37 -0.51 4.01 3.82 2qamL1 GLY 16 HA3 -0.00 0.19 0.92 -0.51 4.01 4.61 2qamL1 LYS 17 H -0.00 0.06 0.13 -0.55 8.42 8.05 2qamL1 LYS 17 HA -0.00 0.04 0.37 -0.75 4.32 3.97 2qamL1 LYS 17 HB2 -0.00 -0.09 0.12 -0.04 1.87 1.86 2qamL1 LYS 17 HB3 0.00 0.01 0.13 -0.04 1.79 1.90 2qamL1 LYS 17 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.35 2qamL1 LYS 17 HG3 -0.00 0.08 -0.35 -0.04 1.46 1.14 2qamL1 LYS 17 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 2qamL1 LYS 17 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 2qamL1 LYS 17 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2qamL1 LYS 17 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 2qamL1 ARG 18 H -0.00 -0.04 0.11 -0.55 8.46 7.98 2qamL1 ARG 18 HA -0.00 0.14 0.58 -0.75 4.34 4.31 2qamL1 ARG 18 HB2 -0.00 -0.15 -0.01 -0.04 1.90 1.69 2qamL1 ARG 18 HB3 -0.00 0.06 -0.06 -0.04 1.80 1.76 2qamL1 ARG 18 HG2 -0.00 0.20 0.11 -0.04 1.67 1.94 2qamL1 ARG 18 HG3 -0.00 0.04 -0.23 -0.04 1.67 1.44 2qamL1 ARG 18 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2qamL1 ARG 18 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.08 2qamL1 LEU 19 H -0.00 -0.02 0.11 -0.55 8.37 7.91 2qamL1 LEU 19 HA -0.00 0.22 0.49 -0.75 4.35 4.30 2qamL1 LEU 19 HB2 -0.01 0.23 0.11 -0.04 1.64 1.94 2qamL1 LEU 19 HB3 -0.01 -0.09 0.15 -0.04 1.64 1.65 2qamL1 LEU 19 HG -0.00 -0.03 -0.05 -0.04 1.64 1.51 2qamL1 LEU 19 HD13 -0.00 -0.11 -0.37 -0.04 0.93 0.41 2qamL1 LEU 19 HD23 -0.01 0.05 0.02 -0.04 0.89 0.92 2qamL1 GLY 20 H -0.01 0.55 0.31 -0.55 8.43 8.73 2qamL1 GLY 20 HA2 -0.01 -0.18 0.18 -0.51 4.01 3.49 2qamL1 GLY 20 HA3 -0.01 0.05 0.35 -0.51 4.01 3.89 2qamL1 ARG 21 H -0.00 0.05 -0.24 -0.55 8.46 7.72 2qamL1 ARG 21 HA -0.00 0.21 0.70 -0.75 4.34 4.50 2qamL1 ARG 21 HB2 -0.00 -0.09 -0.11 -0.04 1.90 1.65 2qamL1 ARG 21 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.87 2qamL1 ARG 21 HG2 -0.00 0.45 -0.76 -0.04 1.67 1.32 2qamL1 ARG 21 HG3 -0.00 -0.05 -0.16 -0.04 1.67 1.41 2qamL1 ARG 21 HD2 -0.00 -0.09 -0.00 -0.04 3.22 3.08 2qamL1 ARG 21 HD3 -0.00 -0.06 0.18 -0.04 3.22 3.30 2qamL1 GLY 22 H -0.00 0.02 -0.09 -0.55 8.43 7.82 2qamL1 GLY 22 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 2qamL1 GLY 22 HA3 0.00 0.25 0.67 -0.51 4.01 4.42 2qamL1 ILE 23 H 0.00 0.21 0.14 -0.55 8.25 8.06 2qamL1 ILE 23 HA 0.01 -0.03 0.34 -0.75 4.18 3.74 2qamL1 ILE 23 HB 0.00 0.02 0.10 -0.04 1.89 1.97 2qamL1 ILE 23 HG12 0.01 0.09 0.06 -0.04 1.49 1.60 2qamL1 ILE 23 HG13 0.01 -0.06 0.09 -0.04 1.21 1.21 2qamL1 ILE 23 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 2qamL1 ILE 23 HD13 0.00 -0.02 0.11 -0.04 0.88 0.94 2qamL1 GLY 24 H 0.00 0.04 -0.27 -0.55 8.43 7.65 2qamL1 GLY 24 HA2 0.00 0.08 0.31 -0.51 4.01 3.89 2qamL1 GLY 24 HA3 0.00 0.06 0.24 -0.51 4.01 3.80 2qamL1 SER 25 H 0.00 0.21 -0.26 -0.55 8.46 7.87 2qamL1 SER 25 HA 0.00 0.07 0.28 -0.75 4.49 4.09 2qamL1 SER 25 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 2qamL1 SER 25 HB3 0.00 0.13 -0.01 -0.04 3.93 4.00 2qamL1 GLY 26 H 0.00 0.32 -0.66 -0.55 8.43 7.54 2qamL1 GLY 26 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2qamL1 GLY 26 HA3 0.00 0.18 0.71 -0.51 4.01 4.40 2qamL1 LEU 27 H 0.00 0.06 -0.55 -0.55 8.37 7.34 2qamL1 LEU 27 HA 0.00 0.21 0.77 -0.75 4.35 4.58 2qamL1 LEU 27 HB2 -0.00 -0.18 0.18 -0.04 1.64 1.59 2qamL1 LEU 27 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 2qamL1 LEU 27 HG 0.00 0.13 -0.47 -0.04 1.64 1.27 2qamL1 LEU 27 HD13 0.00 -0.04 -0.18 -0.04 0.93 0.68 2qamL1 LEU 27 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2qamL1 GLY 28 H 0.00 0.19 -0.23 -0.55 8.43 7.85 2qamL1 GLY 28 HA2 -0.00 -0.13 0.26 -0.51 4.01 3.63 2qamL1 GLY 28 HA3 0.00 -0.03 0.24 -0.51 4.01 3.71 2qamL1 LYS 29 H -0.01 0.07 0.09 -0.55 8.42 8.02 2qamL1 LYS 29 HA -0.02 0.09 0.40 -0.75 4.32 4.03 2qamL1 LYS 29 HB2 -0.04 0.01 0.16 -0.04 1.87 1.96 2qamL1 LYS 29 HB3 -0.01 0.02 0.15 -0.04 1.79 1.90 2qamL1 LYS 29 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 2qamL1 LYS 29 HG3 -0.04 0.05 -0.33 -0.04 1.46 1.09 2qamL1 LYS 29 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 2qamL1 LYS 29 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 2qamL1 LYS 29 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.94 2qamL1 LYS 29 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 2qamL1 THR 30 H -0.06 0.17 0.16 -0.55 8.28 7.99 2qamL1 THR 30 HA -0.10 0.08 0.32 -0.75 4.39 3.95 2qamL1 THR 30 HB -0.19 0.32 0.09 -0.04 4.32 4.50 2qamL1 THR 30 HG23 -0.30 -0.04 -0.27 -0.04 1.22 0.56 2qamL1 GLY 31 H -0.03 -0.01 -0.84 -0.55 8.43 7.00 2qamL1 GLY 31 HA2 -0.01 0.10 0.31 -0.51 4.01 3.90 2qamL1 GLY 31 HA3 -0.02 0.01 0.27 -0.51 4.01 3.77 2qamL1 GLY 32 H -0.01 0.13 -0.40 -0.55 8.43 7.60 2qamL1 GLY 32 HA2 0.00 -0.06 0.29 -0.51 4.01 3.73 2qamL1 GLY 32 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 2qamL1 ARG 33 H -0.02 0.49 -0.04 -0.55 8.46 8.34 2qamL1 ARG 33 HA 0.00 0.16 0.83 -0.75 4.34 4.58 2qamL1 ARG 33 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 2qamL1 ARG 33 HB3 -0.01 0.08 -0.14 -0.04 1.80 1.70 2qamL1 ARG 33 HG2 -0.03 0.62 -0.05 -0.04 1.67 2.17 2qamL1 ARG 33 HG3 -0.03 -0.10 -0.09 -0.04 1.67 1.42 2qamL1 ARG 33 HD2 -0.01 0.09 -0.14 -0.04 3.22 3.11 2qamL1 ARG 33 HD3 -0.02 -0.18 -0.14 -0.04 3.22 2.84 2qamL1 GLY 34 H 0.00 -0.02 -0.03 -0.55 8.43 7.84 2qamL1 GLY 34 HA2 0.09 -0.04 0.30 -0.51 4.01 3.85 2qamL1 GLY 34 HA3 0.04 0.15 0.39 -0.51 4.01 4.08 2qamL1 HIS 35 H 0.18 0.14 0.15 -0.55 8.41 8.33 2qamL1 HIS 35 HA 0.00 0.09 0.95 -0.75 4.63 4.92 2qamL1 HIS 35 HB2 0.00 -0.00 0.15 -0.04 3.26 3.37 2qamL1 HIS 35 HB3 0.00 0.01 -0.02 -0.04 3.20 3.14 2qamL1 HIS 35 HD2 0.00 0.00 -0.01 -0.04 6.97 6.92 2qamL1 HIS 35 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 2qamL1 LYS 36 H 0.00 0.06 0.12 -0.55 8.42 8.05 2qamL1 LYS 36 HA 0.02 0.03 0.32 -0.75 4.32 3.94 2qamL1 LYS 36 HB2 0.05 0.16 -0.07 -0.04 1.87 1.97 2qamL1 LYS 36 HB3 0.03 -0.11 0.16 -0.04 1.79 1.83 2qamL1 LYS 36 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 2qamL1 LYS 36 HG3 0.09 -0.07 -0.24 -0.04 1.46 1.20 2qamL1 LYS 36 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 2qamL1 LYS 36 HD3 0.03 0.01 0.00 -0.04 1.68 1.67 2qamL1 LYS 36 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 2qamL1 LYS 36 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 2qamL1 GLY 37 H 0.02 0.04 0.09 -0.55 8.43 8.04 2qamL1 GLY 37 HA2 0.02 -0.01 0.38 -0.51 4.01 3.89 2qamL1 GLY 37 HA3 0.02 0.22 0.70 -0.51 4.01 4.44 2qamL1 GLN 38 H 0.02 0.12 0.14 -0.55 8.47 8.21 2qamL1 GLN 38 HA 0.02 0.14 0.43 -0.75 4.36 4.19 2qamL1 GLN 38 HB2 0.03 -0.03 0.11 -0.04 2.15 2.22 2qamL1 GLN 38 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 2qamL1 GLN 38 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.31 2qamL1 GLN 38 HG3 0.03 0.03 0.05 -0.04 2.39 2.46 2qamL1 GLN 38 HE21 0.07 -0.00 -0.17 -0.04 6.97 6.83 2qamL1 GLN 38 HE22 0.04 -0.07 -0.27 -0.04 7.69 7.35 2qamL1 LYS 39 H 0.02 -0.03 -0.16 -0.55 8.42 7.70 2qamL1 LYS 39 HA 0.02 0.03 0.19 -0.75 4.32 3.81 2qamL1 LYS 39 HB2 0.02 0.01 -0.03 -0.04 1.87 1.83 2qamL1 LYS 39 HB3 0.02 0.06 -0.00 -0.04 1.79 1.83 2qamL1 LYS 39 HG2 0.03 -0.12 0.04 -0.04 1.46 1.37 2qamL1 LYS 39 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 2qamL1 LYS 39 HD2 0.03 0.10 0.04 -0.04 1.69 1.82 2qamL1 LYS 39 HD3 0.03 -0.07 0.03 -0.04 1.68 1.63 2qamL1 LYS 39 HE2 0.02 0.05 0.02 -0.04 2.99 3.03 2qamL1 LYS 39 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 2qamL1 SER 40 H 0.01 0.09 -0.89 -0.55 8.46 7.12 2qamL1 SER 40 HA 0.00 0.16 0.67 -0.75 4.49 4.57 2qamL1 SER 40 HB2 -0.01 -0.09 0.03 -0.04 3.95 3.84 2qamL1 SER 40 HB3 -0.00 0.12 -0.17 -0.04 3.93 3.83 2qamL1 ARG 41 H -0.01 -0.00 0.03 -0.55 8.46 7.93 2qamL1 ARG 41 HA -0.01 -0.11 0.39 -0.75 4.34 3.86 2qamL1 ARG 41 HB2 0.00 0.26 0.16 -0.04 1.90 2.28 2qamL1 ARG 41 HB3 -0.00 -0.08 0.09 -0.04 1.80 1.77 2qamL1 ARG 41 HG2 -0.00 -0.10 -0.10 -0.04 1.67 1.43 2qamL1 ARG 41 HG3 0.00 -0.02 -0.76 -0.04 1.67 0.84 2qamL1 ARG 41 HD2 0.01 0.08 -0.09 -0.04 3.22 3.18 2qamL1 ARG 41 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 2qamL1 SER 42 H -0.00 0.03 0.13 -0.55 8.46 8.07 2qamL1 SER 42 HA -0.00 0.07 0.39 -0.75 4.49 4.19 2qamL1 SER 42 HB2 -0.00 0.03 0.06 -0.04 3.95 3.99 2qamL1 SER 42 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 2qamL1 GLY 43 H -0.00 0.11 0.13 -0.55 8.43 8.12 2qamL1 GLY 43 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.79 2qamL1 GLY 43 HA3 -0.00 0.00 0.35 -0.51 4.01 3.86 2qamL1 GLY 44 H 0.00 0.31 -1.18 -0.55 8.43 7.01 2qamL1 GLY 44 HA2 0.01 -0.21 0.40 -0.51 4.01 3.70 2qamL1 GLY 44 HA3 0.01 0.64 0.30 -0.51 4.01 4.46 2qamL1 GLY 45 H 0.02 0.04 0.14 -0.55 8.43 8.09 2qamL1 GLY 45 HA2 0.04 -0.12 0.30 -0.51 4.01 3.71 2qamL1 GLY 45 HA3 0.02 0.16 0.58 -0.51 4.01 4.26 2qamL1 VAL 46 H 0.08 0.07 0.14 -0.55 8.24 7.98 2qamL1 VAL 46 HA 0.08 0.11 0.71 -0.75 4.13 4.27 2qamL1 VAL 46 HB 0.55 0.05 0.12 -0.04 2.12 2.80 2qamL1 VAL 46 HG13 0.26 -0.01 0.03 -0.04 0.97 1.21 2qamL1 VAL 46 HG23 0.13 -0.00 0.07 -0.04 0.95 1.11 2qamL1 ARG 47 H -0.10 0.07 0.14 -0.55 8.46 8.02 2qamL1 ARG 47 HA -0.01 0.11 0.37 -0.75 4.34 4.06 2qamL1 ARG 47 HB2 -0.06 -0.04 0.15 -0.04 1.90 1.91 2qamL1 ARG 47 HB3 -0.17 0.01 0.13 -0.04 1.80 1.74 2qamL1 ARG 47 HG2 -0.25 -0.05 -0.09 -0.04 1.67 1.25 2qamL1 ARG 47 HG3 0.06 0.18 -0.54 -0.04 1.67 1.33 2qamL1 ARG 47 HD2 0.04 0.11 -0.05 -0.04 3.22 3.28 2qamL1 ARG 47 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.09 2qamL1 ARG 48 H 0.01 0.11 0.13 -0.55 8.46 8.15 2qamL1 ARG 48 HA 0.05 0.08 0.52 -0.75 4.34 4.23 2qamL1 ARG 48 HB2 -0.03 0.01 0.11 -0.04 1.90 1.94 2qamL1 ARG 48 HB3 -0.02 -0.00 0.03 -0.04 1.80 1.76 2qamL1 ARG 48 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 2qamL1 ARG 48 HG3 0.00 0.01 0.03 -0.04 1.67 1.68 2qamL1 ARG 48 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 2qamL1 ARG 48 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.18 2qamL1 GLY 49 H 0.07 0.15 0.15 -0.55 8.43 8.25 2qamL1 GLY 49 HA2 0.12 -0.01 0.31 -0.51 4.01 3.93 2qamL1 GLY 49 HA3 0.14 0.04 0.38 -0.51 4.01 4.07 2qamL1 PHE 50 H 0.24 0.22 -0.41 -0.55 8.34 7.84 2qamL1 PHE 50 HA 0.08 0.18 0.53 -0.75 4.62 4.66 2qamL1 PHE 50 HB2 0.04 -0.03 -0.20 -0.04 3.15 2.92 2qamL1 PHE 50 HB3 0.03 0.00 0.06 -0.04 3.06 3.11 2qamL1 PHE 50 HD2 0.03 -0.06 -0.02 -0.04 7.28 7.18 2qamL1 PHE 50 HE2 0.01 -0.04 0.00 -0.04 7.38 7.31 2qamL1 PHE 50 HZ 0.01 -0.09 0.06 -0.04 7.32 7.25 2qamL1 GLU 51 H 0.09 0.28 -0.28 -0.55 8.60 8.14 2qamL1 GLU 51 HA -0.07 -0.04 0.23 -0.75 4.29 3.65 2qamL1 GLU 51 HB2 -0.04 0.11 -0.18 -0.04 2.09 1.93 2qamL1 GLU 51 HB3 -0.05 -0.01 -0.10 -0.04 1.99 1.80 2qamL1 GLU 51 HG2 0.05 -0.02 -0.04 -0.04 2.34 2.29 2qamL1 GLU 51 HG3 0.02 -0.23 0.12 -0.04 2.34 2.21 2qamL1 GLY 52 H -0.24 0.11 0.29 -0.55 8.43 8.04 2qamL1 GLY 52 HA2 -0.34 0.01 0.39 -0.51 4.01 3.55 2qamL1 GLY 52 HA3 -0.22 -0.13 0.39 -0.51 4.01 3.55 2qamL1 GLY 53 H -0.18 -0.16 0.29 -0.55 8.43 7.83 2qamL1 GLY 53 HA2 -0.18 0.21 0.89 -0.51 4.01 4.41 2qamL1 GLY 53 HA3 -0.08 -0.08 0.31 -0.51 4.01 3.65 2qamL1 GLN 54 H -0.10 -0.18 0.16 -0.55 8.47 7.80 2qamL1 GLN 54 HA -0.03 0.05 0.38 -0.75 4.36 4.01 2qamL1 GLN 54 HB2 -0.03 -0.10 0.18 -0.04 2.15 2.16 2qamL1 GLN 54 HB3 -0.04 -0.05 0.12 -0.04 2.02 2.02 2qamL1 GLN 54 HG2 -0.08 -0.12 -0.03 -0.04 2.40 2.13 2qamL1 GLN 54 HG3 -0.06 0.14 -0.31 -0.04 2.39 2.12 2qamL1 GLN 54 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.88 2qamL1 GLN 54 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.54 2qamL1 MET 55 H -0.03 0.04 0.13 -0.55 8.47 8.07 2qamL1 MET 55 HA -0.04 0.16 0.53 -0.75 4.52 4.41 2qamL1 MET 55 HB2 -0.03 -0.02 0.13 -0.04 2.15 2.18 2qamL1 MET 55 HB3 -0.04 -0.05 0.17 -0.04 2.03 2.07 2qamL1 MET 55 HG2 -0.05 -0.05 -0.04 -0.04 2.63 2.45 2qamL1 MET 55 HG3 -0.10 0.10 -0.08 -0.04 2.56 2.44 2qamL1 MET 55 HE3 -0.05 0.01 0.02 -0.04 2.10 2.04 2qamL1 PRO 56 HA -0.03 0.01 0.38 -0.51 4.44 4.29 2qamL1 PRO 56 HB2 -0.78 -0.05 -0.07 -0.04 2.28 1.34 2qamL1 PRO 56 HB3 -0.09 0.15 0.20 -0.04 2.02 2.24 2qamL1 PRO 56 HG2 -0.13 0.05 0.06 -0.04 2.03 1.97 2qamL1 PRO 56 HG3 0.07 0.09 0.09 -0.04 2.03 2.23 2qamL1 PRO 56 HD2 -0.16 0.04 0.16 -0.04 3.68 3.67 2qamL1 PRO 56 HD3 -0.03 0.35 0.29 -0.04 3.65 4.23 2qamL1 LEU 57 H 0.05 0.14 0.19 -0.55 8.37 8.20 2qamL1 LEU 57 HA -0.00 0.14 0.56 -0.75 4.35 4.30 2qamL1 LEU 57 HB2 0.04 0.02 0.13 -0.04 1.64 1.80 2qamL1 LEU 57 HB3 0.11 -0.02 0.15 -0.04 1.64 1.83 2qamL1 LEU 57 HG 0.08 0.03 -0.18 -0.04 1.64 1.52 2qamL1 LEU 57 HD13 0.03 0.00 0.08 -0.04 0.93 1.00 2qamL1 LEU 57 HD23 0.05 0.00 0.00 -0.04 0.89 0.90 2qamL1 TYR 58 H 0.17 0.09 -0.06 -0.55 8.29 7.93 2qamL1 TYR 58 HA 0.01 0.17 0.50 -0.75 4.56 4.49 2qamL1 TYR 58 HB2 -0.00 0.06 0.17 -0.04 3.06 3.24 2qamL1 TYR 58 HB3 0.01 -0.04 0.09 -0.04 2.98 3.00 2qamL1 TYR 58 HD2 0.01 -0.06 0.09 -0.04 7.15 7.15 2qamL1 TYR 58 HE2 0.03 0.15 0.06 -0.04 6.85 7.05 2qamL1 ARG 59 H -0.11 0.14 -1.22 -0.55 8.46 6.72 2qamL1 ARG 59 HA -0.12 0.20 0.78 -0.75 4.34 4.44 2qamL1 ARG 59 HB2 -0.19 0.23 -0.05 -0.04 1.90 1.84 2qamL1 ARG 59 HB3 -0.13 -0.01 -0.07 -0.04 1.80 1.54 2qamL1 ARG 59 HG2 -0.91 -0.12 -0.55 -0.04 1.67 0.04 2qamL1 ARG 59 HG3 -0.36 0.01 -0.06 -0.04 1.67 1.22 2qamL1 ARG 59 HD2 -0.13 0.01 0.02 -0.04 3.22 3.08 2qamL1 ARG 59 HD3 -0.24 0.05 -0.04 -0.04 3.22 2.95 2qamL1 ARG 60 H -0.07 0.36 0.08 -0.55 8.46 8.28 2qamL1 ARG 60 HA -0.02 0.02 0.34 -0.75 4.34 3.93 2qamL1 ARG 60 HB2 -0.00 0.00 -0.02 -0.04 1.90 1.83 2qamL1 ARG 60 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.83 2qamL1 ARG 60 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 2qamL1 ARG 60 HG3 -0.05 0.11 0.25 -0.04 1.67 1.94 2qamL1 ARG 60 HD2 -0.00 -0.03 0.05 -0.04 3.22 3.19 2qamL1 ARG 60 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 2qamL1 LEU 61 H 0.00 0.04 -0.61 -0.55 8.37 7.25 2qamL1 LEU 61 HA 0.04 0.13 0.81 -0.75 4.35 4.57 2qamL1 LEU 61 HB2 0.05 0.03 0.12 -0.04 1.64 1.80 2qamL1 LEU 61 HB3 0.08 0.06 -0.01 -0.04 1.64 1.72 2qamL1 LEU 61 HG 0.05 -0.01 0.00 -0.04 1.64 1.64 2qamL1 LEU 61 HD13 0.02 0.04 -0.14 -0.04 0.93 0.82 2qamL1 LEU 61 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 2qamL1 PRO 62 HA 0.03 0.07 0.34 -0.51 4.44 4.37 2qamL1 PRO 62 HB2 0.12 -0.03 -0.05 -0.04 2.28 2.28 2qamL1 PRO 62 HB3 0.06 -0.01 0.08 -0.04 2.02 2.12 2qamL1 PRO 62 HG2 0.05 -0.00 0.07 -0.04 2.03 2.11 2qamL1 PRO 62 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 2qamL1 PRO 62 HD2 0.07 0.03 0.19 -0.04 3.68 3.93 2qamL1 PRO 62 HD3 0.04 0.35 0.35 -0.04 3.65 4.35 2qamL1 LYS 63 H 0.03 0.15 0.13 -0.55 8.42 8.17 2qamL1 LYS 63 HA -0.20 0.19 0.93 -0.75 4.32 4.49 2qamL1 LYS 63 HB2 -0.10 -0.05 -0.05 -0.04 1.87 1.63 2qamL1 LYS 63 HB3 -0.07 0.12 -0.03 -0.04 1.79 1.76 2qamL1 LYS 63 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.50 2qamL1 LYS 63 HG3 -0.00 -0.05 0.15 -0.04 1.46 1.52 2qamL1 LYS 63 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 2qamL1 LYS 63 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 2qamL1 LYS 63 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 2qamL1 LYS 63 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2qamL1 PHE 64 H -0.81 0.23 0.03 -0.55 8.34 7.24 2qamL1 PHE 64 HA 0.04 0.10 0.79 -0.75 4.62 4.80 2qamL1 PHE 64 HB2 0.05 0.07 0.12 -0.04 3.15 3.34 2qamL1 PHE 64 HB3 0.03 -0.01 0.03 -0.04 3.06 3.07 2qamL1 PHE 64 HD2 0.03 0.03 0.03 -0.04 7.28 7.33 2qamL1 PHE 64 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2qamL1 PHE 64 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 2qamL1 GLY 65 H 0.07 0.18 -0.00 -0.55 8.43 8.14 2qamL1 GLY 65 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 2qamL1 GLY 65 HA3 0.07 -0.05 0.33 -0.51 4.01 3.85 2qamL1 PHE 66 H 0.13 0.04 0.06 -0.55 8.34 8.01 2qamL1 PHE 66 HA 0.02 -0.04 0.38 -0.75 4.62 4.22 2qamL1 PHE 66 HB2 0.04 -0.05 -0.17 -0.04 3.15 2.93 2qamL1 PHE 66 HB3 0.05 0.33 0.50 -0.04 3.06 3.90 2qamL1 PHE 66 HD2 0.03 0.01 -0.02 -0.04 7.28 7.25 2qamL1 PHE 66 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 2qamL1 PHE 66 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 2qamL1 THR 67 H -0.32 0.22 0.09 -0.55 8.28 7.73 2qamL1 THR 67 HA -0.29 0.20 0.90 -0.75 4.39 4.44 2qamL1 THR 67 HB -0.12 -0.09 -0.03 -0.04 4.32 4.04 2qamL1 THR 67 HG23 -0.06 0.04 -0.06 -0.04 1.22 1.09 2qamL1 SER 68 H -0.31 0.22 0.10 -0.55 8.46 7.92 2qamL1 SER 68 HA -0.30 0.14 0.34 -0.75 4.49 3.90 2qamL1 SER 68 HB2 -0.06 0.05 0.13 -0.04 3.95 4.02 2qamL1 SER 68 HB3 -0.11 0.17 0.19 -0.04 3.93 4.14 2qamL1 ARG 69 H -0.10 0.05 -0.17 -0.55 8.46 7.70 2qamL1 ARG 69 HA -0.04 0.00 0.29 -0.75 4.34 3.85 2qamL1 ARG 69 HB2 -0.06 0.23 -0.27 -0.04 1.90 1.76 2qamL1 ARG 69 HB3 -0.01 0.06 0.28 -0.04 1.80 2.10 2qamL1 ARG 69 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.62 2qamL1 ARG 69 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 2qamL1 ARG 69 HD2 0.01 0.02 0.08 -0.04 3.22 3.29 2qamL1 ARG 69 HD3 0.00 -0.01 0.20 -0.04 3.22 3.37 2qamL1 LYS 70 H -0.02 -0.39 -0.29 -0.55 8.42 7.16 2qamL1 LYS 70 HA 0.05 0.21 0.62 -0.75 4.32 4.45 2qamL1 LYS 70 HB2 0.07 0.18 -0.15 -0.04 1.87 1.93 2qamL1 LYS 70 HB3 0.04 -0.03 -0.12 -0.04 1.79 1.64 2qamL1 LYS 70 HG2 0.16 -0.04 -0.26 -0.04 1.46 1.28 2qamL1 LYS 70 HG3 0.26 0.03 0.02 -0.04 1.46 1.73 2qamL1 LYS 70 HD2 0.09 0.05 -0.03 -0.04 1.69 1.76 2qamL1 LYS 70 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.60 2qamL1 LYS 70 HE2 -0.09 -0.03 -0.07 -0.04 2.99 2.75 2qamL1 LYS 70 HE3 0.15 0.02 -0.04 -0.04 2.99 3.08 2qamL1 ALA 71 H -0.00 -0.12 0.09 -0.55 8.40 7.82 2qamL1 ALA 71 HA 0.05 0.17 0.45 -0.75 4.34 4.26 2qamL1 ALA 71 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2qamL1 ALA 72 H -0.00 -0.10 -0.40 -0.55 8.40 7.35 2qamL1 ALA 72 HA -0.01 0.15 0.41 -0.75 4.34 4.13 2qamL1 ALA 72 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.31 2qamL1 ILE 73 H 0.01 0.20 -0.43 -0.55 8.25 7.47 2qamL1 ILE 73 HA -0.05 0.17 0.55 -0.75 4.18 4.09 2qamL1 ILE 73 HB -0.17 -0.00 0.18 -0.04 1.89 1.86 2qamL1 ILE 73 HG12 0.01 -0.17 0.03 -0.04 1.49 1.32 2qamL1 ILE 73 HG13 0.02 0.09 -0.06 -0.04 1.21 1.22 2qamL1 ILE 73 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 2qamL1 ILE 73 HD13 -0.06 -0.01 0.04 -0.04 0.88 0.81 2qamL1 THR 74 H 0.02 0.39 -0.73 -0.55 8.28 7.41 2qamL1 THR 74 HA 0.09 0.21 1.11 -0.75 4.39 5.05 2qamL1 THR 74 HB 0.08 -0.02 0.20 -0.04 4.32 4.54 2qamL1 THR 74 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.05 2qamL1 ALA 75 H 0.04 0.64 0.42 -0.55 8.40 8.96 2qamL1 ALA 75 HA 0.01 0.22 0.88 -0.75 4.34 4.69 2qamL1 ALA 75 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2qamL1 GLU 76 H 0.01 0.24 0.10 -0.55 8.60 8.41 2qamL1 GLU 76 HA 0.02 0.02 0.97 -0.75 4.29 4.55 2qamL1 GLU 76 HB2 0.01 0.01 -0.07 -0.04 2.09 2.00 2qamL1 GLU 76 HB3 0.01 0.00 0.16 -0.04 1.99 2.12 2qamL1 GLU 76 HG2 0.01 0.10 -0.25 -0.04 2.34 2.16 2qamL1 GLU 76 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 2qamL1 ILE 77 H 0.02 0.24 0.15 -0.55 8.25 8.11 2qamL1 ILE 77 HA 0.01 0.05 0.58 -0.75 4.18 4.06 2qamL1 ILE 77 HB 0.01 0.14 0.08 -0.04 1.89 2.08 2qamL1 ILE 77 HG12 0.01 -0.00 0.01 -0.04 1.49 1.46 2qamL1 ILE 77 HG13 0.01 -0.06 -0.07 -0.04 1.21 1.05 2qamL1 ILE 77 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2qamL1 ILE 77 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.71 2qamL1 ARG 78 H 0.01 0.08 0.23 -0.55 8.46 8.23 2qamL1 ARG 78 HA 0.01 0.27 0.81 -0.75 4.34 4.67 2qamL1 ARG 78 HB2 0.00 -0.11 0.03 -0.04 1.90 1.78 2qamL1 ARG 78 HB3 0.00 -0.07 0.06 -0.04 1.80 1.75 2qamL1 ARG 78 HG2 0.01 0.10 -0.23 -0.04 1.67 1.50 2qamL1 ARG 78 HG3 0.00 0.03 -0.06 -0.04 1.67 1.60 2qamL1 ARG 78 HD2 0.00 0.07 -0.00 -0.04 3.22 3.25 2qamL1 ARG 78 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 2qamL1 LEU 79 H 0.00 0.02 0.08 -0.55 8.37 7.93 2qamL1 LEU 79 HA 0.00 0.19 0.37 -0.75 4.35 4.16 2qamL1 LEU 79 HB2 0.00 -1.16 0.44 -0.04 1.64 0.89 2qamL1 LEU 79 HB3 0.00 0.33 0.14 -0.04 1.64 2.07 2qamL1 LEU 79 HG 0.00 0.18 0.33 -0.04 1.64 2.11 2qamL1 LEU 79 HD13 0.00 0.05 0.16 -0.04 0.93 1.10 2qamL1 LEU 79 HD23 0.00 0.05 0.02 -0.04 0.89 0.92 2qamL1 SER 80 H 0.00 -0.00 -0.26 -0.55 8.46 7.65 2qamL1 SER 80 HA 0.00 0.02 0.28 -0.75 4.49 4.04 2qamL1 SER 80 HB2 0.00 0.06 -0.01 -0.04 3.95 3.96 2qamL1 SER 80 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2qamL1 ASP 81 H 0.00 0.19 -0.60 -0.55 8.40 7.44 2qamL1 ASP 81 HA 0.00 0.09 0.35 -0.75 4.63 4.32 2qamL1 ASP 81 HB2 0.00 0.17 0.13 -0.04 2.71 2.98 2qamL1 ASP 81 HB3 0.00 -0.07 0.14 -0.04 2.70 2.73 2qamL1 LEU 82 H 0.00 0.16 0.03 -0.55 8.37 8.02 2qamL1 LEU 82 HA 0.00 0.03 0.35 -0.75 4.35 3.98 2qamL1 LEU 82 HB2 0.00 0.28 0.18 -0.04 1.64 2.07 2qamL1 LEU 82 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 2qamL1 LEU 82 HG 0.00 -0.07 -0.16 -0.04 1.64 1.37 2qamL1 LEU 82 HD13 0.00 0.04 -0.26 -0.04 0.93 0.67 2qamL1 LEU 82 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.75 2qamL1 ALA 83 H 0.00 1.10 0.08 -0.55 8.40 9.04 2qamL1 ALA 83 HA 0.00 0.08 0.36 -0.75 4.34 4.03 2qamL1 ALA 83 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2qamL1 LYS 84 H 0.00 -0.08 -1.04 -0.55 8.42 6.75 2qamL1 LYS 84 HA 0.00 0.18 0.78 -0.75 4.32 4.52 2qamL1 LYS 84 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 2qamL1 LYS 84 HB3 0.00 0.05 -0.07 -0.04 1.79 1.73 2qamL1 LYS 84 HG2 0.00 -0.10 -0.18 -0.04 1.46 1.14 2qamL1 LYS 84 HG3 0.00 0.01 -0.15 -0.04 1.46 1.28 2qamL1 LYS 84 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2qamL1 LYS 84 HD3 0.00 0.04 -0.09 -0.04 1.68 1.60 2qamL1 LYS 84 HE2 0.00 0.02 -0.32 -0.04 2.99 2.65 2qamL1 LYS 84 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 2qamL1 VAL 85 H 0.00 0.76 -0.26 -0.55 8.24 8.19 2qamL1 VAL 85 HA 0.00 0.04 0.36 -0.75 4.13 3.77 2qamL1 VAL 85 HB 0.00 -0.24 0.14 -0.04 2.12 1.97 2qamL1 VAL 85 HG13 0.00 0.07 -0.32 -0.04 0.97 0.68 2qamL1 VAL 85 HG23 0.00 -0.04 0.02 -0.04 0.95 0.90 2qamL1 GLU 86 H 0.00 -0.06 -1.18 -0.55 8.60 6.82 2qamL1 GLU 86 HA 0.00 -0.07 0.24 -0.75 4.29 3.70 2qamL1 GLU 86 HB2 -0.00 0.03 -0.13 -0.04 2.09 1.95 2qamL1 GLU 86 HB3 -0.00 0.15 -0.06 -0.04 1.99 2.04 2qamL1 GLU 86 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 2qamL1 GLU 86 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.21 2qamL1 GLY 87 H 0.00 0.03 -0.02 -0.55 8.43 7.90 2qamL1 GLY 87 HA2 0.00 -0.04 0.27 -0.51 4.01 3.72 2qamL1 GLY 87 HA3 0.00 0.11 0.57 -0.51 4.01 4.18 2qamL1 GLY 88 H 0.00 0.02 0.07 -0.55 8.43 7.97 2qamL1 GLY 88 HA2 0.00 0.16 0.50 -0.51 4.01 4.16 2qamL1 GLY 88 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 2qamL1 VAL 89 H 0.00 0.02 0.08 -0.55 8.24 7.79 2qamL1 VAL 89 HA 0.00 0.38 0.38 -0.75 4.13 4.14 2qamL1 VAL 89 HB 0.00 -0.00 0.01 -0.04 2.12 2.09 2qamL1 VAL 89 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 2qamL1 VAL 89 HG23 0.00 -0.03 -0.18 -0.04 0.95 0.71 2qamL1 VAL 90 H 0.00 0.13 -0.25 -0.55 8.24 7.58 2qamL1 VAL 90 HA 0.00 0.23 0.56 -0.75 4.13 4.17 2qamL1 VAL 90 HB 0.01 -0.20 0.21 -0.04 2.12 2.09 2qamL1 VAL 90 HG13 0.01 0.04 -0.02 -0.04 0.97 0.96 2qamL1 VAL 90 HG23 0.00 0.00 -0.12 -0.04 0.95 0.79 2qamL1 ASP 91 H 0.00 0.42 -0.01 -0.55 8.40 8.26 2qamL1 ASP 91 HA 0.01 -0.01 0.24 -0.75 4.63 4.11 2qamL1 ASP 91 HB2 0.00 0.17 0.05 -0.04 2.71 2.89 2qamL1 ASP 91 HB3 0.00 -0.26 -0.17 -0.04 2.70 2.24 2qamL1 LEU 92 H 0.01 -0.00 0.06 -0.55 8.37 7.89 2qamL1 LEU 92 HA 0.02 0.24 0.44 -0.75 4.35 4.29 2qamL1 LEU 92 HB2 0.00 0.01 0.00 -0.04 1.64 1.61 2qamL1 LEU 92 HB3 0.02 0.18 0.28 -0.04 1.64 2.08 2qamL1 LEU 92 HG 0.00 -0.19 0.10 -0.04 1.64 1.51 2qamL1 LEU 92 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2qamL1 LEU 92 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 2qamL1 ASN 93 H -0.00 -0.08 -0.47 -0.55 8.53 7.44 2qamL1 ASN 93 HA -0.01 0.20 0.65 -0.75 4.76 4.85 2qamL1 ASN 93 HB2 -0.01 -0.09 0.10 -0.04 2.88 2.84 2qamL1 ASN 93 HB3 -0.01 0.13 -0.00 -0.04 2.79 2.86 2qamL1 ASN 93 HD21 -0.00 0.12 0.05 -0.04 7.03 7.15 2qamL1 ASN 93 HD22 -0.01 -0.02 0.10 -0.04 7.74 7.77 2qamL1 THR 94 H -0.01 0.15 0.04 -0.55 8.28 7.92 2qamL1 THR 94 HA -0.00 0.07 0.38 -0.75 4.39 4.08 2qamL1 THR 94 HB 0.00 0.19 0.07 -0.04 4.32 4.55 2qamL1 THR 94 HG23 0.00 0.04 -0.04 -0.04 1.22 1.19 2qamL1 LEU 95 H -0.00 0.85 0.35 -0.55 8.37 9.02 2qamL1 LEU 95 HA -0.00 0.12 0.21 -0.75 4.35 3.93 2qamL1 LEU 95 HB2 -0.00 -0.01 -0.17 -0.04 1.64 1.41 2qamL1 LEU 95 HB3 -0.00 -0.00 -0.16 -0.04 1.64 1.44 2qamL1 LEU 95 HG 0.00 -0.03 0.07 -0.04 1.64 1.64 2qamL1 LEU 95 HD13 0.00 0.16 -0.03 -0.04 0.93 1.02 2qamL1 LEU 95 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 2qamL1 LYS 96 H -0.01 0.14 -0.88 -0.55 8.42 7.11 2qamL1 LYS 96 HA -0.01 -0.24 0.33 -0.75 4.32 3.64 2qamL1 LYS 96 HB2 -0.01 -0.10 -0.06 -0.04 1.87 1.66 2qamL1 LYS 96 HB3 -0.01 0.04 -0.15 -0.04 1.79 1.63 2qamL1 LYS 96 HG2 -0.02 -0.14 -0.21 -0.04 1.46 1.05 2qamL1 LYS 96 HG3 -0.02 0.09 -0.11 -0.04 1.46 1.37 2qamL1 LYS 96 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.49 2qamL1 LYS 96 HD3 -0.02 -0.07 -0.14 -0.04 1.68 1.40 2qamL1 LYS 96 HE2 -0.04 0.27 -0.09 -0.04 2.99 3.09 2qamL1 LYS 96 HE3 -0.04 -0.00 -0.15 -0.04 2.99 2.76 2qamL1 ALA 97 H -0.01 0.06 -0.16 -0.55 8.40 7.75 2qamL1 ALA 97 HA -0.01 0.03 0.41 -0.75 4.34 4.02 2qamL1 ALA 97 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 2qamL1 ALA 98 H -0.00 0.22 -0.86 -0.55 8.40 7.21 2qamL1 ALA 98 HA -0.00 0.09 0.51 -0.75 4.34 4.19 2qamL1 ALA 98 HB3 -0.00 -0.02 -0.06 -0.04 1.41 1.28 2qamL1 ASN 99 H -0.00 0.23 -0.73 -0.55 8.53 7.48 2qamL1 ASN 99 HA -0.01 -0.09 0.38 -0.75 4.76 4.29 2qamL1 ASN 99 HB2 -0.00 0.01 0.19 -0.04 2.88 3.03 2qamL1 ASN 99 HB3 -0.00 -0.08 0.06 -0.04 2.79 2.73 2qamL1 ASN 99 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 2qamL1 ASN 99 HD22 -0.00 -0.07 -0.02 -0.04 7.74 7.60 2qamL1 ILE 100 H -0.01 -0.23 0.09 -0.55 8.25 7.56 2qamL1 ILE 100 HA -0.00 0.04 0.30 -0.75 4.18 3.76 2qamL1 ILE 100 HB -0.00 0.41 -0.12 -0.04 1.89 2.14 2qamL1 ILE 100 HG12 0.00 -0.07 0.19 -0.04 1.49 1.57 2qamL1 ILE 100 HG13 -0.00 0.01 0.14 -0.04 1.21 1.32 2qamL1 ILE 100 HG23 -0.00 0.03 -0.28 -0.04 0.93 0.64 2qamL1 ILE 100 HD13 0.00 -0.03 0.02 -0.04 0.88 0.83 2qamL1 ILE 101 H -0.01 -0.13 0.02 -0.55 8.25 7.59 2qamL1 ILE 101 HA -0.00 0.22 0.80 -0.75 4.18 4.44 2qamL1 ILE 101 HB -0.01 -0.17 -0.28 -0.04 1.89 1.39 2qamL1 ILE 101 HG12 -0.00 0.01 -0.59 -0.04 1.49 0.87 2qamL1 ILE 101 HG13 -0.00 0.07 -0.19 -0.04 1.21 1.04 2qamL1 ILE 101 HG23 -0.02 0.06 -0.21 -0.04 0.93 0.72 2qamL1 ILE 101 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 2qamL1 GLY 102 H -0.01 0.03 0.03 -0.55 8.43 7.93 2qamL1 GLY 102 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 2qamL1 GLY 102 HA3 -0.02 0.29 0.91 -0.51 4.01 4.68 2qamL1 ILE 103 H -0.02 0.18 0.14 -0.55 8.25 8.01 2qamL1 ILE 103 HA -0.02 0.05 0.33 -0.75 4.18 3.78 2qamL1 ILE 103 HB -0.02 0.01 0.04 -0.04 1.89 1.88 2qamL1 ILE 103 HG12 -0.01 0.06 0.04 -0.04 1.49 1.53 2qamL1 ILE 103 HG13 -0.02 -0.03 0.05 -0.04 1.21 1.17 2qamL1 ILE 103 HG23 -0.02 0.02 0.03 -0.04 0.93 0.91 2qamL1 ILE 103 HD13 -0.01 -0.02 0.09 -0.04 0.88 0.90 2qamL1 GLN 104 H -0.03 -0.08 -0.52 -0.55 8.47 7.30 2qamL1 GLN 104 HA -0.04 0.16 0.62 -0.75 4.36 4.34 2qamL1 GLN 104 HB2 -0.03 0.00 -0.03 -0.04 2.15 2.05 2qamL1 GLN 104 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 2qamL1 GLN 104 HG2 -0.02 -0.12 -0.07 -0.04 2.40 2.15 2qamL1 GLN 104 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.30 2qamL1 GLN 104 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 2qamL1 GLN 104 HE22 -0.02 -0.07 -0.15 -0.04 7.69 7.41 2qamL1 ILE 105 H -0.05 0.19 -0.19 -0.55 8.25 7.65 2qamL1 ILE 105 HA -0.09 -0.04 0.31 -0.75 4.18 3.60 2qamL1 ILE 105 HB -0.05 0.01 -0.13 -0.04 1.89 1.68 2qamL1 ILE 105 HG12 -0.03 -0.09 -0.11 -0.04 1.49 1.23 2qamL1 ILE 105 HG13 -0.02 -0.01 -0.30 -0.04 1.21 0.84 2qamL1 ILE 105 HG23 -0.04 -0.05 -0.16 -0.04 0.93 0.64 2qamL1 ILE 105 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.65 2qamL1 GLU 106 H -0.23 0.52 0.45 -0.55 8.60 8.80 2qamL1 GLU 106 HA -0.27 0.13 0.80 -0.75 4.29 4.20 2qamL1 GLU 106 HB2 -0.95 0.01 0.13 -0.04 2.09 1.24 2qamL1 GLU 106 HB3 -1.04 -0.09 0.08 -0.04 1.99 0.90 2qamL1 GLU 106 HG2 -0.23 0.01 0.04 -0.04 2.34 2.12 2qamL1 GLU 106 HG3 -0.24 0.20 -0.28 -0.04 2.34 1.98 2qamL1 PHE 107 H -0.19 0.39 0.51 -0.55 8.34 8.49 2qamL1 PHE 107 HA 0.00 0.21 0.99 -0.75 4.62 5.06 2qamL1 PHE 107 HB2 0.00 -0.03 0.09 -0.04 3.15 3.16 2qamL1 PHE 107 HB3 0.00 -0.04 0.09 -0.04 3.06 3.07 2qamL1 PHE 107 HD2 0.00 0.05 -0.04 -0.04 7.28 7.25 2qamL1 PHE 107 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2qamL1 PHE 107 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 2qamL1 ALA 108 H 0.14 0.25 0.26 -0.55 8.40 8.50 2qamL1 ALA 108 HA 0.07 0.35 0.69 -0.75 4.34 4.70 2qamL1 ALA 108 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 2qamL1 LYS 109 H 0.03 0.36 0.22 -0.55 8.42 8.48 2qamL1 LYS 109 HA 0.02 0.08 0.78 -0.75 4.32 4.44 2qamL1 LYS 109 HB2 0.02 0.11 0.09 -0.04 1.87 2.05 2qamL1 LYS 109 HB3 0.01 -0.16 -0.05 -0.04 1.79 1.55 2qamL1 LYS 109 HG2 0.03 0.02 -0.27 -0.04 1.46 1.20 2qamL1 LYS 109 HG3 0.02 0.07 -0.05 -0.04 1.46 1.45 2qamL1 LYS 109 HD2 0.01 -0.15 -0.09 -0.04 1.69 1.42 2qamL1 LYS 109 HD3 0.01 0.06 -0.07 -0.04 1.68 1.64 2qamL1 LYS 109 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2qamL1 LYS 109 HE3 0.00 -0.07 -0.11 -0.04 2.99 2.77 2qamL1 VAL 110 H 0.01 0.13 0.03 -0.55 8.24 7.86 2qamL1 VAL 110 HA 0.01 0.11 0.39 -0.75 4.13 3.89 2qamL1 VAL 110 HB 0.01 -0.34 0.26 -0.04 2.12 2.01 2qamL1 VAL 110 HG13 0.01 0.05 -0.25 -0.04 0.97 0.73 2qamL1 VAL 110 HG23 0.01 0.14 0.06 -0.04 0.95 1.12 2qamL1 ILE 111 H 0.01 -0.29 0.06 -0.55 8.25 7.48 2qamL1 ILE 111 HA 0.01 -0.17 0.38 -0.75 4.18 3.64 2qamL1 ILE 111 HB 0.01 0.49 0.01 -0.04 1.89 2.36 2qamL1 ILE 111 HG12 0.01 0.04 -0.78 -0.04 1.49 0.72 2qamL1 ILE 111 HG13 0.01 0.08 -0.14 -0.04 1.21 1.12 2qamL1 ILE 111 HG23 0.01 0.02 0.04 -0.04 0.93 0.95 2qamL1 ILE 111 HD13 0.01 -0.06 -0.01 -0.04 0.88 0.78 2qamL1 LEU 112 H 0.00 0.14 0.15 -0.55 8.37 8.11 2qamL1 LEU 112 HA 0.00 0.15 0.91 -0.75 4.35 4.65 2qamL1 LEU 112 HB2 0.00 0.03 0.10 -0.04 1.64 1.72 2qamL1 LEU 112 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.50 2qamL1 LEU 112 HG 0.00 0.06 -0.19 -0.04 1.64 1.48 2qamL1 LEU 112 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 2qamL1 LEU 112 HD23 0.00 -0.02 0.12 -0.04 0.89 0.95 2qamL1 ALA 113 H 0.00 0.04 0.34 -0.55 8.40 8.24 2qamL1 ALA 113 HA 0.00 0.31 0.91 -0.75 4.34 4.81 2qamL1 ALA 113 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 2qamL1 GLY 114 H 0.00 -0.14 0.21 -0.55 8.43 7.96 2qamL1 GLY 114 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 2qamL1 GLY 114 HA3 0.00 0.27 0.88 -0.51 4.01 4.66 2qamL1 GLU 115 H 0.00 -0.07 0.13 -0.55 8.60 8.11 2qamL1 GLU 115 HA 0.00 0.18 0.63 -0.75 4.29 4.35 2qamL1 GLU 115 HB2 0.00 0.15 -0.35 -0.04 2.09 1.85 2qamL1 GLU 115 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2qamL1 GLU 115 HG2 0.00 0.07 -0.14 -0.04 2.34 2.23 2qamL1 GLU 115 HG3 0.00 0.30 -0.54 -0.04 2.34 2.06 2qamL1 VAL 116 H 0.00 0.13 -0.02 -0.55 8.24 7.80 2qamL1 VAL 116 HA 0.00 0.15 0.37 -0.75 4.13 3.89 2qamL1 VAL 116 HB 0.00 0.08 0.17 -0.04 2.12 2.33 2qamL1 VAL 116 HG13 0.00 -0.09 -0.25 -0.04 0.97 0.59 2qamL1 VAL 116 HG23 0.00 0.06 -0.22 -0.04 0.95 0.75 2qamL1 THR 117 H 0.00 0.09 0.03 -0.55 8.28 7.84 2qamL1 THR 117 HA 0.00 0.01 0.37 -0.75 4.39 4.02 2qamL1 THR 117 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 2qamL1 THR 117 HG23 0.00 0.01 -0.03 -0.04 1.22 1.17 2qamL1 THR 118 H 0.00 0.11 0.37 -0.55 8.28 8.21 2qamL1 THR 118 HA 0.00 0.05 0.49 -0.75 4.39 4.19 2qamL1 THR 118 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 2qamL1 THR 118 HG23 0.00 -0.01 0.15 -0.04 1.22 1.32 2qamL1 PRO 119 HA 0.00 0.17 0.41 -0.51 4.44 4.51 2qamL1 PRO 119 HB2 0.00 -0.18 0.16 -0.04 2.28 2.23 2qamL1 PRO 119 HB3 0.00 0.32 0.25 -0.04 2.02 2.55 2qamL1 PRO 119 HG2 0.00 -0.12 0.09 -0.04 2.03 1.96 2qamL1 PRO 119 HG3 0.00 0.21 0.06 -0.04 2.03 2.26 2qamL1 PRO 119 HD2 0.00 -0.02 0.22 -0.04 3.68 3.83 2qamL1 PRO 119 HD3 0.00 0.11 0.29 -0.04 3.65 4.01 2qamL1 VAL 120 H 0.00 0.20 0.18 -0.55 8.24 8.07 2qamL1 VAL 120 HA 0.00 0.14 0.87 -0.75 4.13 4.39 2qamL1 VAL 120 HB 0.00 -0.06 -0.03 -0.04 2.12 1.99 2qamL1 VAL 120 HG13 0.00 -0.05 -0.17 -0.04 0.97 0.71 2qamL1 VAL 120 HG23 0.00 0.13 -0.33 -0.04 0.95 0.71 2qamL1 THR 121 H 0.00 0.04 0.04 -0.55 8.28 7.82 2qamL1 THR 121 HA 0.00 0.26 1.02 -0.75 4.39 4.92 2qamL1 THR 121 HB 0.00 0.08 -0.05 -0.04 4.32 4.31 2qamL1 THR 121 HG23 0.00 0.03 -0.25 -0.04 1.22 0.96 2qamL1 VAL 122 H 0.01 0.21 0.05 -0.55 8.24 7.96 2qamL1 VAL 122 HA 0.01 -0.10 0.43 -0.75 4.13 3.71 2qamL1 VAL 122 HB 0.01 0.02 -0.08 -0.04 2.12 2.03 2qamL1 VAL 122 HG13 0.01 0.02 0.00 -0.04 0.97 0.95 2qamL1 VAL 122 HG23 0.01 -0.03 0.09 -0.04 0.95 0.98 2qamL1 ARG 123 H 0.01 0.93 -0.00 -0.55 8.46 8.85 2qamL1 ARG 123 HA 0.01 0.07 0.87 -0.75 4.34 4.54 2qamL1 ARG 123 HB2 0.01 -0.04 -0.32 -0.04 1.90 1.50 2qamL1 ARG 123 HB3 0.01 -0.05 -0.11 -0.04 1.80 1.61 2qamL1 ARG 123 HG2 0.01 0.20 -0.36 -0.04 1.67 1.48 2qamL1 ARG 123 HG3 0.01 -0.01 -0.14 -0.04 1.67 1.48 2qamL1 ARG 123 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 2qamL1 ARG 123 HD3 0.01 0.07 -0.04 -0.04 3.22 3.22 2qamL1 GLY 124 H 0.01 0.16 0.14 -0.55 8.43 8.20 2qamL1 GLY 124 HA2 0.02 0.04 0.37 -0.51 4.01 3.94 2qamL1 GLY 124 HA3 0.02 -0.02 0.45 -0.51 4.01 3.96 2qamL1 LEU 125 H 0.02 0.00 -0.12 -0.55 8.37 7.73 2qamL1 LEU 125 HA 0.05 0.18 0.72 -0.75 4.35 4.54 2qamL1 LEU 125 HB2 0.02 -0.08 -0.21 -0.04 1.64 1.32 2qamL1 LEU 125 HB3 0.03 0.00 0.07 -0.04 1.64 1.70 2qamL1 LEU 125 HG 0.03 0.19 -0.39 -0.04 1.64 1.42 2qamL1 LEU 125 HD13 0.01 0.05 -0.13 -0.04 0.93 0.82 2qamL1 LEU 125 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 2qamL1 ARG 126 H 0.03 0.40 0.27 -0.55 8.46 8.62 2qamL1 ARG 126 HA 0.01 0.17 0.84 -0.75 4.34 4.61 2qamL1 ARG 126 HB2 0.02 0.19 0.17 -0.04 1.90 2.24 2qamL1 ARG 126 HB3 0.01 -0.13 0.15 -0.04 1.80 1.79 2qamL1 ARG 126 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 2qamL1 ARG 126 HG3 0.01 0.02 -0.13 -0.04 1.67 1.53 2qamL1 ARG 126 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 2qamL1 ARG 126 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 2qamL1 VAL 127 H 0.01 0.30 0.17 -0.55 8.24 8.17 2qamL1 VAL 127 HA 0.01 -0.25 0.57 -0.75 4.13 3.71 2qamL1 VAL 127 HB 0.01 0.26 0.00 -0.04 2.12 2.36 2qamL1 VAL 127 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 2qamL1 VAL 127 HG23 0.01 0.04 -0.11 -0.04 0.95 0.84 2qamL1 THR 128 H 0.01 -0.03 0.21 -0.55 8.28 7.92 2qamL1 THR 128 HA 0.00 0.23 0.56 -0.75 4.39 4.43 2qamL1 THR 128 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 2qamL1 THR 128 HG23 0.00 0.06 0.09 -0.04 1.22 1.34 2qamL1 LYS 129 H 0.00 0.27 0.21 -0.55 8.42 8.35 2qamL1 LYS 129 HA 0.00 0.14 0.41 -0.75 4.32 4.11 2qamL1 LYS 129 HB2 0.00 0.09 0.12 -0.04 1.87 2.04 2qamL1 LYS 129 HB3 0.00 0.04 0.16 -0.04 1.79 1.94 2qamL1 LYS 129 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.36 2qamL1 LYS 129 HG3 0.00 0.02 -0.40 -0.04 1.46 1.05 2qamL1 LYS 129 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2qamL1 LYS 129 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2qamL1 LYS 129 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2qamL1 LYS 129 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 2qamL1 GLY 130 H 0.00 -0.06 -0.54 -0.55 8.43 7.29 2qamL1 GLY 130 HA2 0.00 0.26 0.67 -0.51 4.01 4.43 2qamL1 GLY 130 HA3 0.00 0.07 0.25 -0.51 4.01 3.82 2qamL1 ALA 131 H 0.00 0.32 -0.24 -0.55 8.40 7.93 2qamL1 ALA 131 HA 0.00 0.20 0.82 -0.75 4.34 4.62 2qamL1 ALA 131 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 2qamL1 ARG 132 H 0.00 0.68 0.09 -0.55 8.46 8.68 2qamL1 ARG 132 HA 0.00 0.08 0.29 -0.75 4.34 3.95 2qamL1 ARG 132 HB2 0.00 0.03 0.05 -0.04 1.90 1.95 2qamL1 ARG 132 HB3 0.00 0.01 -0.06 -0.04 1.80 1.71 2qamL1 ARG 132 HG2 0.00 -0.08 -0.05 -0.04 1.67 1.50 2qamL1 ARG 132 HG3 0.00 0.06 -0.22 -0.04 1.67 1.47 2qamL1 ARG 132 HD2 0.00 -0.03 -0.16 -0.04 3.22 2.99 2qamL1 ARG 132 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2qamL1 ALA 133 H 0.00 -0.16 -1.59 -0.55 8.40 6.11 2qamL1 ALA 133 HA 0.00 0.23 0.74 -0.75 4.34 4.55 2qamL1 ALA 133 HB3 0.00 0.06 -0.08 -0.04 1.41 1.35 2qamL1 ALA 134 H 0.00 0.18 -0.04 -0.55 8.40 8.00 2qamL1 ALA 134 HA 0.00 0.10 0.37 -0.75 4.34 4.05 2qamL1 ALA 134 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2qamL1 ILE 135 H 0.00 0.48 -0.31 -0.55 8.25 7.87 2qamL1 ILE 135 HA 0.00 0.15 0.39 -0.75 4.18 3.98 2qamL1 ILE 135 HB 0.00 0.03 -0.01 -0.04 1.89 1.87 2qamL1 ILE 135 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.32 2qamL1 ILE 135 HG13 0.00 0.08 0.03 -0.04 1.21 1.28 2qamL1 ILE 135 HG23 0.00 -0.06 -0.21 -0.04 0.93 0.62 2qamL1 ILE 135 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 2qamL1 GLU 136 H 0.00 0.17 -0.49 -0.55 8.60 7.74 2qamL1 GLU 136 HA 0.00 -0.24 0.49 -0.75 4.29 3.79 2qamL1 GLU 136 HB2 0.00 0.11 0.03 -0.04 2.09 2.20 2qamL1 GLU 136 HB3 0.00 0.01 0.03 -0.04 1.99 1.98 2qamL1 GLU 136 HG2 0.00 -0.16 -0.18 -0.04 2.34 1.95 2qamL1 GLU 136 HG3 0.00 0.56 0.07 -0.04 2.34 2.93 2qamL1 ALA 137 H 0.00 0.40 -0.35 -0.55 8.40 7.90 2qamL1 ALA 137 HA 0.00 0.01 0.35 -0.75 4.34 3.94 2qamL1 ALA 137 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 2qamL1 ALA 138 H 0.00 0.19 -0.94 -0.55 8.40 7.10 2qamL1 ALA 138 HA 0.00 0.14 0.75 -0.75 4.34 4.48 2qamL1 ALA 138 HB3 0.00 0.06 -0.10 -0.04 1.41 1.34 2qamL1 GLY 139 H 0.00 0.41 -0.33 -0.55 8.43 7.97 2qamL1 GLY 139 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 2qamL1 GLY 139 HA3 0.00 -0.01 0.40 -0.51 4.01 3.89 2qamL1 GLY 140 H 0.00 -0.12 0.11 -0.55 8.43 7.88 2qamL1 GLY 140 HA2 0.00 0.25 0.59 -0.51 4.01 4.35 2qamL1 GLY 140 HA3 0.00 -0.11 0.04 -0.51 4.01 3.43 2qamL1 LYS 141 H 0.00 0.18 0.14 -0.55 8.42 8.19 2qamL1 LYS 141 HA 0.00 0.02 0.45 -0.75 4.32 4.03 2qamL1 LYS 141 HB2 0.00 0.26 -0.18 -0.04 1.87 1.91 2qamL1 LYS 141 HB3 0.00 -0.13 -0.07 -0.04 1.79 1.55 2qamL1 LYS 141 HG2 0.00 -0.02 0.03 -0.04 1.46 1.44 2qamL1 LYS 141 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.36 2qamL1 LYS 141 HD2 0.00 -0.07 -0.24 -0.04 1.69 1.34 2qamL1 LYS 141 HD3 0.00 -0.04 -0.88 -0.04 1.68 0.73 2qamL1 LYS 141 HE2 0.00 0.09 -0.04 -0.04 2.99 3.01 2qamL1 LYS 141 HE3 0.00 -0.07 -0.08 -0.04 2.99 2.80 2qamL1 ILE 142 H 0.00 0.18 0.11 -0.55 8.25 8.00 2qamL1 ILE 142 HA 0.01 0.10 0.83 -0.75 4.18 4.37 2qamL1 ILE 142 HB 0.00 0.04 0.06 -0.04 1.89 1.95 2qamL1 ILE 142 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.38 2qamL1 ILE 142 HG13 0.01 -0.01 -0.10 -0.04 1.21 1.06 2qamL1 ILE 142 HG23 0.01 0.00 -0.29 -0.04 0.93 0.61 2qamL1 ILE 142 HD13 0.00 -0.04 -0.16 -0.04 0.88 0.64 2qamL1 GLU 143 H 0.01 0.07 0.04 -0.55 8.60 8.17 2qamL1 GLU 143 HA 0.01 0.15 0.54 -0.75 4.29 4.23 2qamL1 GLU 143 HB2 0.01 0.00 0.19 -0.04 2.09 2.26 2qamL1 GLU 143 HB3 0.01 0.27 0.36 -0.04 1.99 2.59 2qamL1 GLU 143 HG2 0.01 -0.16 0.23 -0.04 2.34 2.38 2qamL1 GLU 143 HG3 0.02 -0.21 0.13 -0.04 2.34 2.23 2qamL1 GLU 144 H 0.01 -0.01 0.07 -0.55 8.60 8.13 2qamL1 GLU 144 HA 0.01 0.06 0.19 -0.75 4.29 3.80 2qamL1 GLU 144 HB2 0.01 -0.05 -0.51 -0.04 2.09 1.50 2qamL1 GLU 144 HB3 0.00 0.13 0.14 -0.04 1.99 2.22 2qamL1 GLU 144 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2qamL1 GLU 144 HG3 0.00 0.00 0.03 -0.04 2.34 2.34