============================================================================= 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 0.900 101.239 -47.051-121.006 -99.200 -91.000 PHE 49 1.000 101.236 -23.722-123.914 -99.200 -91.000 TYR 57 0.840 102.828 -16.961-131.203 -99.200 -91.000 PHE 63 1.000 110.143 -8.530-140.032 -99.200 -91.000 PHE 65 1.000 105.314 0.662-145.479 -99.200 -91.000 PHE 106 1.000 101.225 1.797-161.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbeL1 ARG 2 HA -0.00 -0.02 0.18 -0.75 4.34 3.75 2qbeL1 ARG 2 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.90 2qbeL1 ARG 2 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 2qbeL1 ARG 2 HG2 -0.00 -0.01 0.11 -0.04 1.67 1.73 2qbeL1 ARG 2 HG3 -0.00 -0.00 0.06 -0.04 1.67 1.69 2qbeL1 ARG 2 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2qbeL1 ARG 2 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 2qbeL1 LEU 3 H -0.00 0.16 0.07 -0.55 8.37 8.05 2qbeL1 LEU 3 HA -0.00 0.07 0.36 -0.75 4.35 4.02 2qbeL1 LEU 3 HB2 -0.00 0.03 0.12 -0.04 1.64 1.74 2qbeL1 LEU 3 HB3 -0.00 -0.10 0.17 -0.04 1.64 1.66 2qbeL1 LEU 3 HG -0.00 0.02 0.05 -0.04 1.64 1.67 2qbeL1 LEU 3 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.93 2qbeL1 LEU 3 HD23 -0.00 0.01 0.05 -0.04 0.89 0.90 2qbeL1 ASN 4 H -0.00 0.13 0.10 -0.55 8.53 8.22 2qbeL1 ASN 4 HA -0.00 0.03 0.38 -0.75 4.76 4.41 2qbeL1 ASN 4 HB2 -0.00 0.11 0.15 -0.04 2.88 3.10 2qbeL1 ASN 4 HB3 -0.00 0.01 0.04 -0.04 2.79 2.79 2qbeL1 ASN 4 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 2qbeL1 ASN 4 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.66 2qbeL1 THR 5 H -0.00 0.45 0.35 -0.55 8.28 8.53 2qbeL1 THR 5 HA -0.00 -0.06 0.29 -0.75 4.39 3.87 2qbeL1 THR 5 HB -0.00 -0.09 0.07 -0.04 4.32 4.26 2qbeL1 THR 5 HG23 -0.00 0.07 0.10 -0.04 1.22 1.35 2qbeL1 LEU 6 H -0.00 0.03 -0.70 -0.55 8.37 7.16 2qbeL1 LEU 6 HA -0.00 0.00 0.54 -0.75 4.35 4.14 2qbeL1 LEU 6 HB2 -0.00 0.00 -0.02 -0.04 1.64 1.58 2qbeL1 LEU 6 HB3 -0.00 0.01 0.01 -0.04 1.64 1.63 2qbeL1 LEU 6 HG -0.00 0.01 0.02 -0.04 1.64 1.63 2qbeL1 LEU 6 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2qbeL1 LEU 6 HD23 -0.00 0.05 -0.15 -0.04 0.89 0.75 2qbeL1 SER 7 H -0.00 0.14 0.28 -0.55 8.46 8.34 2qbeL1 SER 7 HA -0.00 0.16 0.91 -0.75 4.49 4.81 2qbeL1 SER 7 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.00 2qbeL1 SER 7 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 2qbeL1 PRO 8 HA -0.00 0.03 0.42 -0.51 4.44 4.38 2qbeL1 PRO 8 HB2 -0.00 0.05 0.03 -0.04 2.28 2.33 2qbeL1 PRO 8 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.04 2qbeL1 PRO 8 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2qbeL1 PRO 8 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2qbeL1 PRO 8 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 2qbeL1 PRO 8 HD3 -0.00 0.17 0.25 -0.04 3.65 4.03 2qbeL1 ALA 9 H -0.00 0.02 0.11 -0.55 8.40 7.99 2qbeL1 ALA 9 HA -0.00 0.16 0.41 -0.75 4.34 4.16 2qbeL1 ALA 9 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2qbeL1 GLU 10 H -0.00 0.19 0.07 -0.55 8.60 8.32 2qbeL1 GLU 10 HA -0.00 0.21 0.99 -0.75 4.29 4.73 2qbeL1 GLU 10 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 2qbeL1 GLU 10 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 2qbeL1 GLU 10 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 2qbeL1 GLU 10 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.25 2qbeL1 GLY 11 H -0.00 0.19 0.06 -0.55 8.43 8.14 2qbeL1 GLY 11 HA2 -0.00 0.05 0.24 -0.51 4.01 3.79 2qbeL1 GLY 11 HA3 -0.00 0.23 0.74 -0.51 4.01 4.47 2qbeL1 SER 12 H -0.00 0.08 -0.21 -0.55 8.46 7.79 2qbeL1 SER 12 HA -0.00 0.18 0.49 -0.75 4.49 4.41 2qbeL1 SER 12 HB2 -0.00 -0.00 -0.04 -0.04 3.95 3.87 2qbeL1 SER 12 HB3 -0.00 0.06 0.07 -0.04 3.93 4.01 2qbeL1 LYS 13 H -0.00 0.02 -0.38 -0.55 8.42 7.51 2qbeL1 LYS 13 HA -0.00 0.22 0.79 -0.75 4.32 4.58 2qbeL1 LYS 13 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.96 2qbeL1 LYS 13 HB3 -0.00 0.07 0.05 -0.04 1.79 1.87 2qbeL1 LYS 13 HG2 -0.00 -0.20 -0.34 -0.04 1.46 0.88 2qbeL1 LYS 13 HG3 -0.00 0.05 -0.05 -0.04 1.46 1.42 2qbeL1 LYS 13 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 2qbeL1 LYS 13 HD3 -0.00 0.17 -0.30 -0.04 1.68 1.51 2qbeL1 LYS 13 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2qbeL1 LYS 13 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2qbeL1 LYS 14 H -0.00 0.24 -0.11 -0.55 8.42 8.00 2qbeL1 LYS 14 HA -0.00 0.11 0.53 -0.75 4.32 4.21 2qbeL1 LYS 14 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 2qbeL1 LYS 14 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.90 2qbeL1 LYS 14 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.39 2qbeL1 LYS 14 HG3 -0.00 0.01 0.00 -0.04 1.46 1.43 2qbeL1 LYS 14 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 2qbeL1 LYS 14 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 2qbeL1 LYS 14 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2qbeL1 LYS 14 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.92 2qbeL1 ALA 15 H -0.00 0.35 -0.42 -0.55 8.40 7.78 2qbeL1 ALA 15 HA -0.00 0.01 0.27 -0.75 4.34 3.87 2qbeL1 ALA 15 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 2qbeL1 GLY 16 H -0.00 0.05 0.16 -0.55 8.43 8.09 2qbeL1 GLY 16 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.88 2qbeL1 GLY 16 HA3 -0.00 0.16 0.70 -0.51 4.01 4.36 2qbeL1 LYS 17 H -0.00 0.09 0.14 -0.55 8.42 8.09 2qbeL1 LYS 17 HA -0.00 0.00 0.40 -0.75 4.32 3.97 2qbeL1 LYS 17 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 2qbeL1 LYS 17 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 2qbeL1 LYS 17 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 2qbeL1 LYS 17 HG3 -0.00 0.07 -0.41 -0.04 1.46 1.08 2qbeL1 LYS 17 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 2qbeL1 LYS 17 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2qbeL1 LYS 17 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2qbeL1 LYS 17 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 2qbeL1 ARG 18 H -0.00 -0.08 0.16 -0.55 8.46 7.98 2qbeL1 ARG 18 HA -0.00 0.23 0.86 -0.75 4.34 4.67 2qbeL1 ARG 18 HB2 -0.00 -0.17 0.06 -0.04 1.90 1.75 2qbeL1 ARG 18 HB3 -0.00 0.06 -0.05 -0.04 1.80 1.77 2qbeL1 ARG 18 HG2 -0.00 0.23 -0.28 -0.04 1.67 1.57 2qbeL1 ARG 18 HG3 -0.00 -0.00 -0.12 -0.04 1.67 1.50 2qbeL1 ARG 18 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2qbeL1 ARG 18 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.06 2qbeL1 LEU 19 H -0.00 -0.06 0.12 -0.55 8.37 7.87 2qbeL1 LEU 19 HA -0.01 0.14 0.50 -0.75 4.35 4.22 2qbeL1 LEU 19 HB2 -0.01 0.21 0.07 -0.04 1.64 1.87 2qbeL1 LEU 19 HB3 -0.01 -0.08 0.14 -0.04 1.64 1.65 2qbeL1 LEU 19 HG -0.01 -0.08 -0.06 -0.04 1.64 1.45 2qbeL1 LEU 19 HD13 -0.01 -0.05 -0.44 -0.04 0.93 0.39 2qbeL1 LEU 19 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2qbeL1 GLY 20 H -0.01 0.63 0.28 -0.55 8.43 8.79 2qbeL1 GLY 20 HA2 -0.01 -0.16 0.21 -0.51 4.01 3.54 2qbeL1 GLY 20 HA3 -0.01 0.08 0.35 -0.51 4.01 3.92 2qbeL1 ARG 21 H -0.01 0.02 -0.23 -0.55 8.46 7.69 2qbeL1 ARG 21 HA -0.00 0.27 0.81 -0.75 4.34 4.66 2qbeL1 ARG 21 HB2 -0.00 -0.11 -0.16 -0.04 1.90 1.59 2qbeL1 ARG 21 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.82 2qbeL1 ARG 21 HG2 -0.00 0.29 -0.61 -0.04 1.67 1.31 2qbeL1 ARG 21 HG3 -0.00 -0.04 -0.13 -0.04 1.67 1.46 2qbeL1 ARG 21 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.09 2qbeL1 ARG 21 HD3 -0.00 -0.03 0.15 -0.04 3.22 3.30 2qbeL1 GLY 22 H -0.00 -0.04 -0.06 -0.55 8.43 7.79 2qbeL1 GLY 22 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 2qbeL1 GLY 22 HA3 -0.00 0.30 0.90 -0.51 4.01 4.70 2qbeL1 ILE 23 H 0.00 0.23 0.15 -0.55 8.25 8.08 2qbeL1 ILE 23 HA 0.00 0.01 0.40 -0.75 4.18 3.84 2qbeL1 ILE 23 HB 0.00 0.01 0.12 -0.04 1.89 1.99 2qbeL1 ILE 23 HG12 0.01 0.03 0.06 -0.04 1.49 1.55 2qbeL1 ILE 23 HG13 0.00 -0.11 0.12 -0.04 1.21 1.18 2qbeL1 ILE 23 HG23 0.01 0.04 -0.09 -0.04 0.93 0.84 2qbeL1 ILE 23 HD13 0.01 0.03 0.04 -0.04 0.88 0.91 2qbeL1 GLY 24 H 0.00 0.06 -0.16 -0.55 8.43 7.78 2qbeL1 GLY 24 HA2 0.00 0.10 0.31 -0.51 4.01 3.92 2qbeL1 GLY 24 HA3 0.00 0.06 0.24 -0.51 4.01 3.80 2qbeL1 SER 25 H -0.00 0.09 -0.31 -0.55 8.46 7.70 2qbeL1 SER 25 HA -0.00 0.10 0.29 -0.75 4.49 4.12 2qbeL1 SER 25 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 2qbeL1 SER 25 HB3 -0.00 0.06 -0.04 -0.04 3.93 3.91 2qbeL1 GLY 26 H 0.00 0.25 -0.61 -0.55 8.43 7.53 2qbeL1 GLY 26 HA2 0.00 0.06 0.32 -0.51 4.01 3.89 2qbeL1 GLY 26 HA3 0.00 0.17 0.64 -0.51 4.01 4.30 2qbeL1 LEU 27 H -0.00 0.05 -0.29 -0.55 8.37 7.58 2qbeL1 LEU 27 HA -0.01 0.24 0.75 -0.75 4.35 4.58 2qbeL1 LEU 27 HB2 -0.00 -0.11 0.04 -0.04 1.64 1.52 2qbeL1 LEU 27 HB3 -0.01 -0.06 0.23 -0.04 1.64 1.77 2qbeL1 LEU 27 HG -0.00 0.20 -0.13 -0.04 1.64 1.67 2qbeL1 LEU 27 HD13 -0.00 0.00 -0.26 -0.04 0.93 0.63 2qbeL1 LEU 27 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.80 2qbeL1 GLY 28 H -0.00 0.17 -0.16 -0.55 8.43 7.89 2qbeL1 GLY 28 HA2 -0.01 -0.19 0.32 -0.51 4.01 3.63 2qbeL1 GLY 28 HA3 -0.00 0.01 0.22 -0.51 4.01 3.72 2qbeL1 LYS 29 H -0.01 0.05 0.06 -0.55 8.42 7.97 2qbeL1 LYS 29 HA -0.02 0.00 0.35 -0.75 4.32 3.89 2qbeL1 LYS 29 HB2 -0.03 0.05 0.05 -0.04 1.87 1.89 2qbeL1 LYS 29 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 2qbeL1 LYS 29 HG2 0.00 -0.08 0.02 -0.04 1.46 1.36 2qbeL1 LYS 29 HG3 -0.03 0.07 -0.16 -0.04 1.46 1.30 2qbeL1 LYS 29 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 2qbeL1 LYS 29 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2qbeL1 LYS 29 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 2qbeL1 LYS 29 HE3 0.06 0.03 -0.09 -0.04 2.99 2.95 2qbeL1 THR 30 H -0.05 0.07 0.16 -0.55 8.28 7.91 2qbeL1 THR 30 HA -0.07 0.03 0.33 -0.75 4.39 3.92 2qbeL1 THR 30 HB -0.16 0.23 0.07 -0.04 4.32 4.42 2qbeL1 THR 30 HG23 -0.26 -0.05 -0.18 -0.04 1.22 0.68 2qbeL1 GLY 31 H -0.03 0.01 -0.02 -0.55 8.43 7.85 2qbeL1 GLY 31 HA2 -0.02 0.10 0.25 -0.51 4.01 3.83 2qbeL1 GLY 31 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.82 2qbeL1 GLY 32 H -0.02 0.20 0.35 -0.55 8.43 8.41 2qbeL1 GLY 32 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.87 2qbeL1 GLY 32 HA3 -0.01 0.01 0.43 -0.51 4.01 3.94 2qbeL1 ARG 33 H -0.04 0.34 -0.26 -0.55 8.46 7.95 2qbeL1 ARG 33 HA -0.01 0.20 0.75 -0.75 4.34 4.52 2qbeL1 ARG 33 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.85 2qbeL1 ARG 33 HB3 -0.02 0.12 -0.18 -0.04 1.80 1.68 2qbeL1 ARG 33 HG2 -0.04 -0.07 -0.73 -0.04 1.67 0.79 2qbeL1 ARG 33 HG3 -0.05 -0.00 -0.19 -0.04 1.67 1.39 2qbeL1 ARG 33 HD2 -0.02 0.12 -0.15 -0.04 3.22 3.13 2qbeL1 ARG 33 HD3 -0.03 -0.15 -0.08 -0.04 3.22 2.92 2qbeL1 GLY 34 H -0.02 0.04 -0.03 -0.55 8.43 7.87 2qbeL1 GLY 34 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 2qbeL1 GLY 34 HA3 0.02 0.08 0.32 -0.51 4.01 3.92 2qbeL1 HIS 35 H 0.14 0.15 0.15 -0.55 8.41 8.30 2qbeL1 HIS 35 HA 0.00 0.12 0.98 -0.75 4.63 4.98 2qbeL1 HIS 35 HB2 0.00 -0.02 0.13 -0.04 3.26 3.33 2qbeL1 HIS 35 HB3 0.00 0.00 -0.04 -0.04 3.20 3.12 2qbeL1 HIS 35 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.90 2qbeL1 HIS 35 HE1 0.00 0.00 -0.07 -0.04 7.75 7.64 2qbeL1 LYS 36 H 0.02 0.07 0.10 -0.55 8.42 8.06 2qbeL1 LYS 36 HA 0.02 0.04 0.32 -0.75 4.32 3.94 2qbeL1 LYS 36 HB2 0.05 0.15 -0.11 -0.04 1.87 1.92 2qbeL1 LYS 36 HB3 0.03 -0.12 0.17 -0.04 1.79 1.83 2qbeL1 LYS 36 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 2qbeL1 LYS 36 HG3 0.09 -0.08 -0.16 -0.04 1.46 1.27 2qbeL1 LYS 36 HD2 0.04 0.02 -0.06 -0.04 1.69 1.64 2qbeL1 LYS 36 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 2qbeL1 LYS 36 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 2qbeL1 LYS 36 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 2qbeL1 GLY 37 H 0.02 0.05 0.11 -0.55 8.43 8.06 2qbeL1 GLY 37 HA2 0.02 -0.00 0.37 -0.51 4.01 3.88 2qbeL1 GLY 37 HA3 0.02 0.21 0.74 -0.51 4.01 4.46 2qbeL1 GLN 38 H 0.01 0.10 0.15 -0.55 8.47 8.19 2qbeL1 GLN 38 HA -0.01 0.19 0.52 -0.75 4.36 4.30 2qbeL1 GLN 38 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 2qbeL1 GLN 38 HB3 -0.00 -0.06 0.10 -0.04 2.02 2.02 2qbeL1 GLN 38 HG2 -0.02 -0.02 -0.22 -0.04 2.40 2.09 2qbeL1 GLN 38 HG3 -0.03 0.08 0.05 -0.04 2.39 2.45 2qbeL1 GLN 38 HE21 -0.13 -0.02 -0.07 -0.04 6.97 6.72 2qbeL1 GLN 38 HE22 -0.07 0.08 -0.05 -0.04 7.69 7.61 2qbeL1 LYS 39 H 0.01 -0.03 -0.06 -0.55 8.42 7.78 2qbeL1 LYS 39 HA -0.00 0.03 0.20 -0.75 4.32 3.80 2qbeL1 LYS 39 HB2 0.01 0.03 -0.04 -0.04 1.87 1.83 2qbeL1 LYS 39 HB3 0.01 0.06 0.00 -0.04 1.79 1.81 2qbeL1 LYS 39 HG2 0.01 -0.14 0.06 -0.04 1.46 1.36 2qbeL1 LYS 39 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2qbeL1 LYS 39 HD2 0.01 0.09 0.06 -0.04 1.69 1.80 2qbeL1 LYS 39 HD3 0.02 -0.08 0.03 -0.04 1.68 1.61 2qbeL1 LYS 39 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 2qbeL1 LYS 39 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2qbeL1 SER 40 H -0.00 -0.01 -0.91 -0.55 8.46 6.99 2qbeL1 SER 40 HA -0.01 0.11 0.58 -0.75 4.49 4.42 2qbeL1 SER 40 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.84 2qbeL1 SER 40 HB3 -0.01 0.10 -0.24 -0.04 3.93 3.74 2qbeL1 ARG 41 H -0.02 -0.01 0.02 -0.55 8.46 7.90 2qbeL1 ARG 41 HA -0.01 -0.13 0.39 -0.75 4.34 3.84 2qbeL1 ARG 41 HB2 -0.01 0.30 0.33 -0.04 1.90 2.48 2qbeL1 ARG 41 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.75 2qbeL1 ARG 41 HG2 -0.01 -0.10 -0.09 -0.04 1.67 1.43 2qbeL1 ARG 41 HG3 -0.01 -0.17 -0.75 -0.04 1.67 0.70 2qbeL1 ARG 41 HD2 -0.01 0.17 -0.03 -0.04 3.22 3.31 2qbeL1 ARG 41 HD3 -0.01 -0.07 -0.05 -0.04 3.22 3.05 2qbeL1 SER 42 H -0.01 0.02 0.12 -0.55 8.46 8.05 2qbeL1 SER 42 HA -0.01 0.03 0.38 -0.75 4.49 4.14 2qbeL1 SER 42 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 2qbeL1 SER 42 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.00 2qbeL1 GLY 43 H -0.01 0.09 0.16 -0.55 8.43 8.12 2qbeL1 GLY 43 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2qbeL1 GLY 43 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 2qbeL1 GLY 44 H -0.01 0.22 -0.44 -0.55 8.43 7.65 2qbeL1 GLY 44 HA2 -0.02 -0.09 0.72 -0.51 4.01 4.11 2qbeL1 GLY 44 HA3 -0.01 0.48 0.24 -0.51 4.01 4.20 2qbeL1 GLY 45 H -0.03 0.09 0.07 -0.55 8.43 8.01 2qbeL1 GLY 45 HA2 -0.02 -0.14 0.23 -0.51 4.01 3.58 2qbeL1 GLY 45 HA3 -0.02 0.18 0.60 -0.51 4.01 4.26 2qbeL1 VAL 46 H -0.02 0.05 0.10 -0.55 8.24 7.82 2qbeL1 VAL 46 HA -0.17 0.08 0.51 -0.75 4.13 3.80 2qbeL1 VAL 46 HB -0.02 0.01 0.10 -0.04 2.12 2.17 2qbeL1 VAL 46 HG13 -0.07 -0.02 0.02 -0.04 0.97 0.86 2qbeL1 VAL 46 HG23 0.06 0.01 0.00 -0.04 0.95 0.98 2qbeL1 ARG 47 H -0.15 0.03 0.13 -0.55 8.46 7.92 2qbeL1 ARG 47 HA -0.01 0.24 0.72 -0.75 4.34 4.54 2qbeL1 ARG 47 HB2 0.01 -0.08 0.19 -0.04 1.90 1.98 2qbeL1 ARG 47 HB3 -0.04 0.05 0.08 -0.04 1.80 1.84 2qbeL1 ARG 47 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.59 2qbeL1 ARG 47 HG3 0.13 -0.09 -0.17 -0.04 1.67 1.49 2qbeL1 ARG 47 HD2 0.07 0.12 0.04 -0.04 3.22 3.41 2qbeL1 ARG 47 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 2qbeL1 ARG 48 H 0.02 0.13 0.15 -0.55 8.46 8.21 2qbeL1 ARG 48 HA 0.04 0.10 0.51 -0.75 4.34 4.24 2qbeL1 ARG 48 HB2 -0.03 0.00 0.12 -0.04 1.90 1.96 2qbeL1 ARG 48 HB3 -0.03 0.02 0.05 -0.04 1.80 1.79 2qbeL1 ARG 48 HG2 -0.01 0.03 0.03 -0.04 1.67 1.69 2qbeL1 ARG 48 HG3 0.00 -0.01 0.04 -0.04 1.67 1.67 2qbeL1 ARG 48 HD2 -0.02 0.04 0.02 -0.04 3.22 3.22 2qbeL1 ARG 48 HD3 -0.02 -0.02 0.06 -0.04 3.22 3.20 2qbeL1 GLY 49 H 0.06 0.18 0.13 -0.55 8.43 8.26 2qbeL1 GLY 49 HA2 0.15 -0.03 0.36 -0.51 4.01 3.98 2qbeL1 GLY 49 HA3 0.19 0.12 0.50 -0.51 4.01 4.32 2qbeL1 PHE 50 H 0.27 0.22 -0.96 -0.55 8.34 7.32 2qbeL1 PHE 50 HA 0.08 0.03 0.33 -0.75 4.62 4.30 2qbeL1 PHE 50 HB2 0.05 0.02 -0.05 -0.04 3.15 3.13 2qbeL1 PHE 50 HB3 0.04 0.08 0.01 -0.04 3.06 3.14 2qbeL1 PHE 50 HD2 0.03 0.01 -0.13 -0.04 7.28 7.15 2qbeL1 PHE 50 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 2qbeL1 PHE 50 HZ 0.01 0.13 0.04 -0.04 7.32 7.46 2qbeL1 GLU 51 H -0.55 0.15 -0.02 -0.55 8.60 7.63 2qbeL1 GLU 51 HA 0.01 0.18 0.70 -0.75 4.29 4.43 2qbeL1 GLU 51 HB2 -0.06 -0.03 0.20 -0.04 2.09 2.16 2qbeL1 GLU 51 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 2qbeL1 GLU 51 HG2 -0.07 0.20 -0.01 -0.04 2.34 2.42 2qbeL1 GLU 51 HG3 -0.16 0.01 0.01 -0.04 2.34 2.16 2qbeL1 GLY 52 H -0.13 0.19 -0.10 -0.55 8.43 7.85 2qbeL1 GLY 52 HA2 0.09 0.04 0.38 -0.51 4.01 4.01 2qbeL1 GLY 52 HA3 -0.08 0.15 0.78 -0.51 4.01 4.35 2qbeL1 GLY 53 H -0.27 0.00 0.01 -0.55 8.43 7.62 2qbeL1 GLY 53 HA2 -0.33 0.06 0.33 -0.51 4.01 3.56 2qbeL1 GLY 53 HA3 -0.10 0.06 0.33 -0.51 4.01 3.80 2qbeL1 GLN 54 H -0.16 -0.09 0.14 -0.55 8.47 7.81 2qbeL1 GLN 54 HA -0.08 0.07 0.44 -0.75 4.36 4.03 2qbeL1 GLN 54 HB2 -0.07 0.03 0.09 -0.04 2.15 2.15 2qbeL1 GLN 54 HB3 -0.07 -0.02 0.14 -0.04 2.02 2.02 2qbeL1 GLN 54 HG2 -0.12 0.07 0.09 -0.04 2.40 2.40 2qbeL1 GLN 54 HG3 -0.10 0.08 -0.41 -0.04 2.39 1.92 2qbeL1 GLN 54 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 2qbeL1 GLN 54 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.53 2qbeL1 MET 55 H -0.08 0.08 0.13 -0.55 8.47 8.06 2qbeL1 MET 55 HA -0.12 0.10 0.36 -0.75 4.52 4.10 2qbeL1 MET 55 HB2 -0.06 -0.03 0.17 -0.04 2.15 2.18 2qbeL1 MET 55 HB3 -0.07 -0.03 0.12 -0.04 2.03 2.01 2qbeL1 MET 55 HG2 -0.06 0.02 -0.07 -0.04 2.63 2.48 2qbeL1 MET 55 HG3 -0.11 -0.00 -0.13 -0.04 2.56 2.27 2qbeL1 MET 55 HE3 -0.12 0.02 -0.01 -0.04 2.10 1.95 2qbeL1 PRO 56 HA -0.09 0.08 0.43 -0.51 4.44 4.34 2qbeL1 PRO 56 HB2 -0.88 -0.04 -0.10 -0.04 2.28 1.22 2qbeL1 PRO 56 HB3 -0.03 0.12 0.08 -0.04 2.02 2.15 2qbeL1 PRO 56 HG2 -0.18 0.01 -0.04 -0.04 2.03 1.79 2qbeL1 PRO 56 HG3 -0.14 0.05 0.02 -0.04 2.03 1.91 2qbeL1 PRO 56 HD2 -0.25 0.05 0.12 -0.04 3.68 3.55 2qbeL1 PRO 56 HD3 -0.17 0.24 0.10 -0.04 3.65 3.78 2qbeL1 LEU 57 H 0.02 0.21 0.19 -0.55 8.37 8.24 2qbeL1 LEU 57 HA -0.01 0.09 0.44 -0.75 4.35 4.12 2qbeL1 LEU 57 HB2 0.04 0.04 0.17 -0.04 1.64 1.84 2qbeL1 LEU 57 HB3 0.10 -0.02 0.12 -0.04 1.64 1.80 2qbeL1 LEU 57 HG 0.06 0.02 -0.10 -0.04 1.64 1.59 2qbeL1 LEU 57 HD13 0.02 0.00 0.07 -0.04 0.93 0.98 2qbeL1 LEU 57 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 2qbeL1 TYR 58 H 0.20 0.07 -0.26 -0.55 8.29 7.75 2qbeL1 TYR 58 HA 0.02 0.17 0.49 -0.75 4.56 4.48 2qbeL1 TYR 58 HB2 0.01 0.05 0.14 -0.04 3.06 3.21 2qbeL1 TYR 58 HB3 0.01 -0.05 0.06 -0.04 2.98 2.96 2qbeL1 TYR 58 HD2 0.01 -0.03 0.04 -0.04 7.15 7.13 2qbeL1 TYR 58 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2qbeL1 ARG 59 H -0.13 0.19 -1.01 -0.55 8.46 6.96 2qbeL1 ARG 59 HA -0.14 0.15 0.75 -0.75 4.34 4.35 2qbeL1 ARG 59 HB2 -0.26 0.21 -0.03 -0.04 1.90 1.78 2qbeL1 ARG 59 HB3 -0.18 -0.05 -0.06 -0.04 1.80 1.47 2qbeL1 ARG 59 HG2 -1.17 -0.11 -0.62 -0.04 1.67 -0.28 2qbeL1 ARG 59 HG3 -0.49 -0.04 -0.07 -0.04 1.67 1.03 2qbeL1 ARG 59 HD2 -0.17 0.03 0.05 -0.04 3.22 3.10 2qbeL1 ARG 59 HD3 -0.29 0.02 -0.04 -0.04 3.22 2.87 2qbeL1 ARG 60 H -0.09 0.49 0.07 -0.55 8.46 8.38 2qbeL1 ARG 60 HA -0.04 0.02 0.37 -0.75 4.34 3.93 2qbeL1 ARG 60 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.77 2qbeL1 ARG 60 HB3 -0.03 -0.06 0.09 -0.04 1.80 1.76 2qbeL1 ARG 60 HG2 -0.07 0.10 -0.14 -0.04 1.67 1.52 2qbeL1 ARG 60 HG3 -0.05 0.01 0.05 -0.04 1.67 1.64 2qbeL1 ARG 60 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.10 2qbeL1 ARG 60 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.07 2qbeL1 LEU 61 H -0.00 0.15 -0.29 -0.55 8.37 7.68 2qbeL1 LEU 61 HA 0.03 0.10 0.73 -0.75 4.35 4.45 2qbeL1 LEU 61 HB2 0.06 0.09 0.14 -0.04 1.64 1.89 2qbeL1 LEU 61 HB3 0.08 0.02 0.02 -0.04 1.64 1.72 2qbeL1 LEU 61 HG 0.03 -0.03 0.02 -0.04 1.64 1.62 2qbeL1 LEU 61 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 2qbeL1 LEU 61 HD23 0.06 -0.00 0.01 -0.04 0.89 0.91 2qbeL1 PRO 62 HA 0.06 0.09 0.34 -0.51 4.44 4.41 2qbeL1 PRO 62 HB2 0.10 -0.03 -0.04 -0.04 2.28 2.27 2qbeL1 PRO 62 HB3 0.07 -0.02 0.08 -0.04 2.02 2.11 2qbeL1 PRO 62 HG2 0.03 0.00 0.07 -0.04 2.03 2.08 2qbeL1 PRO 62 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 2qbeL1 PRO 62 HD2 0.04 0.04 0.18 -0.04 3.68 3.91 2qbeL1 PRO 62 HD3 0.02 0.25 0.31 -0.04 3.65 4.19 2qbeL1 LYS 63 H 0.09 0.14 0.05 -0.55 8.42 8.14 2qbeL1 LYS 63 HA 0.07 0.21 0.90 -0.75 4.32 4.75 2qbeL1 LYS 63 HB2 -0.01 -0.03 -0.01 -0.04 1.87 1.78 2qbeL1 LYS 63 HB3 0.03 0.13 -0.07 -0.04 1.79 1.83 2qbeL1 LYS 63 HG2 0.04 -0.02 0.10 -0.04 1.46 1.54 2qbeL1 LYS 63 HG3 0.04 -0.06 0.18 -0.04 1.46 1.58 2qbeL1 LYS 63 HD2 0.02 0.07 -0.01 -0.04 1.69 1.73 2qbeL1 LYS 63 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2qbeL1 LYS 63 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 2qbeL1 LYS 63 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2qbeL1 PHE 64 H 0.39 0.23 -0.03 -0.55 8.34 8.37 2qbeL1 PHE 64 HA 0.04 0.06 0.67 -0.75 4.62 4.63 2qbeL1 PHE 64 HB2 0.04 0.06 0.05 -0.04 3.15 3.27 2qbeL1 PHE 64 HB3 0.03 -0.02 0.04 -0.04 3.06 3.06 2qbeL1 PHE 64 HD2 0.03 0.01 -0.00 -0.04 7.28 7.27 2qbeL1 PHE 64 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2qbeL1 PHE 64 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2qbeL1 GLY 65 H 0.08 0.15 0.13 -0.55 8.43 8.24 2qbeL1 GLY 65 HA2 -0.07 0.19 0.65 -0.51 4.01 4.27 2qbeL1 GLY 65 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 2qbeL1 PHE 66 H 0.11 0.06 0.06 -0.55 8.34 8.01 2qbeL1 PHE 66 HA -0.00 -0.03 0.38 -0.75 4.62 4.22 2qbeL1 PHE 66 HB2 0.02 -0.05 -0.11 -0.04 3.15 2.96 2qbeL1 PHE 66 HB3 0.02 0.39 0.58 -0.04 3.06 4.01 2qbeL1 PHE 66 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 2qbeL1 PHE 66 HE2 0.01 0.02 -0.08 -0.04 7.38 7.28 2qbeL1 PHE 66 HZ 0.00 0.00 -0.07 -0.04 7.32 7.21 2qbeL1 THR 67 H 0.02 0.15 0.12 -0.55 8.28 8.01 2qbeL1 THR 67 HA -0.25 0.21 0.91 -0.75 4.39 4.50 2qbeL1 THR 67 HB -0.09 -0.07 0.02 -0.04 4.32 4.14 2qbeL1 THR 67 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.06 2qbeL1 SER 68 H -0.28 0.20 0.14 -0.55 8.46 7.97 2qbeL1 SER 68 HA -0.34 0.15 0.32 -0.75 4.49 3.87 2qbeL1 SER 68 HB2 -0.10 0.00 0.14 -0.04 3.95 3.96 2qbeL1 SER 68 HB3 -0.15 0.18 0.19 -0.04 3.93 4.11 2qbeL1 ARG 69 H -0.07 0.05 -0.21 -0.55 8.46 7.68 2qbeL1 ARG 69 HA -0.01 0.01 0.26 -0.75 4.34 3.84 2qbeL1 ARG 69 HB2 0.01 0.20 -0.29 -0.04 1.90 1.78 2qbeL1 ARG 69 HB3 0.03 0.08 0.24 -0.04 1.80 2.11 2qbeL1 ARG 69 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 2qbeL1 ARG 69 HG3 0.03 0.01 0.04 -0.04 1.67 1.72 2qbeL1 ARG 69 HD2 0.03 0.02 0.08 -0.04 3.22 3.30 2qbeL1 ARG 69 HD3 0.02 -0.00 0.21 -0.04 3.22 3.41 2qbeL1 LYS 70 H -0.03 -0.28 -0.37 -0.55 8.42 7.18 2qbeL1 LYS 70 HA 0.05 0.22 0.62 -0.75 4.32 4.46 2qbeL1 LYS 70 HB2 0.02 0.19 -0.16 -0.04 1.87 1.88 2qbeL1 LYS 70 HB3 -0.02 -0.05 -0.08 -0.04 1.79 1.60 2qbeL1 LYS 70 HG2 -0.01 -0.04 -0.32 -0.04 1.46 1.05 2qbeL1 LYS 70 HG3 0.08 0.03 -0.02 -0.04 1.46 1.51 2qbeL1 LYS 70 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 2qbeL1 LYS 70 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.48 2qbeL1 LYS 70 HE2 -0.40 -0.03 -0.09 -0.04 2.99 2.43 2qbeL1 LYS 70 HE3 -0.30 0.03 -0.05 -0.04 2.99 2.62 2qbeL1 ALA 71 H -0.03 0.05 0.07 -0.55 8.40 7.94 2qbeL1 ALA 71 HA 0.01 0.15 0.38 -0.75 4.34 4.13 2qbeL1 ALA 71 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 2qbeL1 ALA 72 H 0.00 -0.15 -0.68 -0.55 8.40 7.03 2qbeL1 ALA 72 HA 0.00 0.14 0.40 -0.75 4.34 4.12 2qbeL1 ALA 72 HB3 0.00 0.00 -0.07 -0.04 1.41 1.31 2qbeL1 ILE 73 H 0.06 0.55 -0.30 -0.55 8.25 8.00 2qbeL1 ILE 73 HA 0.02 0.16 0.68 -0.75 4.18 4.29 2qbeL1 ILE 73 HB 0.01 0.09 0.08 -0.04 1.89 2.03 2qbeL1 ILE 73 HG12 0.12 0.08 0.09 -0.04 1.49 1.74 2qbeL1 ILE 73 HG13 0.25 -0.06 -0.15 -0.04 1.21 1.21 2qbeL1 ILE 73 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 2qbeL1 ILE 73 HD13 0.15 -0.00 0.02 -0.04 0.88 1.01 2qbeL1 THR 74 H 0.06 0.40 -0.59 -0.55 8.28 7.60 2qbeL1 THR 74 HA 0.16 0.17 1.04 -0.75 4.39 5.00 2qbeL1 THR 74 HB 0.06 -0.03 0.19 -0.04 4.32 4.49 2qbeL1 THR 74 HG23 0.07 -0.01 -0.19 -0.04 1.22 1.05 2qbeL1 ALA 75 H 0.05 0.47 0.30 -0.55 8.40 8.68 2qbeL1 ALA 75 HA 0.02 0.17 0.63 -0.75 4.34 4.40 2qbeL1 ALA 75 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 2qbeL1 GLU 76 H 0.01 0.23 0.07 -0.55 8.60 8.37 2qbeL1 GLU 76 HA 0.02 -0.04 0.86 -0.75 4.29 4.37 2qbeL1 GLU 76 HB2 0.01 0.04 -0.10 -0.04 2.09 2.00 2qbeL1 GLU 76 HB3 0.01 0.00 0.13 -0.04 1.99 2.09 2qbeL1 GLU 76 HG2 0.01 0.13 -0.31 -0.04 2.34 2.13 2qbeL1 GLU 76 HG3 0.01 -0.09 -0.07 -0.04 2.34 2.15 2qbeL1 ILE 77 H 0.01 0.31 0.17 -0.55 8.25 8.19 2qbeL1 ILE 77 HA 0.01 0.05 0.56 -0.75 4.18 4.04 2qbeL1 ILE 77 HB 0.01 0.26 0.23 -0.04 1.89 2.35 2qbeL1 ILE 77 HG12 0.01 0.02 0.03 -0.04 1.49 1.50 2qbeL1 ILE 77 HG13 0.01 -0.13 -0.01 -0.04 1.21 1.04 2qbeL1 ILE 77 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 2qbeL1 ILE 77 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 2qbeL1 ARG 78 H 0.00 0.11 0.24 -0.55 8.46 8.26 2qbeL1 ARG 78 HA 0.00 0.37 0.88 -0.75 4.34 4.84 2qbeL1 ARG 78 HB2 0.00 -0.24 0.03 -0.04 1.90 1.65 2qbeL1 ARG 78 HB3 0.00 0.09 -0.01 -0.04 1.80 1.83 2qbeL1 ARG 78 HG2 0.00 0.19 -0.06 -0.04 1.67 1.76 2qbeL1 ARG 78 HG3 0.00 -0.07 0.13 -0.04 1.67 1.70 2qbeL1 ARG 78 HD2 0.00 0.07 -0.01 -0.04 3.22 3.24 2qbeL1 ARG 78 HD3 0.00 -0.09 -0.04 -0.04 3.22 3.06 2qbeL1 LEU 79 H 0.00 0.03 0.16 -0.55 8.37 8.02 2qbeL1 LEU 79 HA 0.00 0.18 0.39 -0.75 4.35 4.17 2qbeL1 LEU 79 HB2 0.00 -0.44 0.34 -0.04 1.64 1.49 2qbeL1 LEU 79 HB3 0.00 0.78 0.33 -0.04 1.64 2.71 2qbeL1 LEU 79 HG 0.00 0.23 0.49 -0.04 1.64 2.32 2qbeL1 LEU 79 HD13 0.00 -0.02 0.18 -0.04 0.93 1.05 2qbeL1 LEU 79 HD23 0.00 0.02 0.05 -0.04 0.89 0.93 2qbeL1 SER 80 H 0.00 -0.01 -0.40 -0.55 8.46 7.51 2qbeL1 SER 80 HA 0.00 0.05 0.32 -0.75 4.49 4.11 2qbeL1 SER 80 HB2 0.00 0.07 -0.01 -0.04 3.95 3.96 2qbeL1 SER 80 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.87 2qbeL1 ASP 81 H 0.00 0.37 -0.52 -0.55 8.40 7.70 2qbeL1 ASP 81 HA 0.00 0.15 0.50 -0.75 4.63 4.52 2qbeL1 ASP 81 HB2 0.00 0.13 0.13 -0.04 2.71 2.92 2qbeL1 ASP 81 HB3 0.00 -0.08 0.14 -0.04 2.70 2.73 2qbeL1 LEU 82 H 0.00 0.17 0.02 -0.55 8.37 8.02 2qbeL1 LEU 82 HA 0.00 0.03 0.36 -0.75 4.35 3.99 2qbeL1 LEU 82 HB2 0.00 0.29 0.24 -0.04 1.64 2.13 2qbeL1 LEU 82 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 2qbeL1 LEU 82 HG 0.00 -0.08 -0.22 -0.04 1.64 1.30 2qbeL1 LEU 82 HD13 0.00 0.05 -0.24 -0.04 0.93 0.70 2qbeL1 LEU 82 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.74 2qbeL1 ALA 83 H 0.00 0.91 -0.34 -0.55 8.40 8.43 2qbeL1 ALA 83 HA 0.00 0.09 0.35 -0.75 4.34 4.03 2qbeL1 ALA 83 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2qbeL1 LYS 84 H 0.00 -0.15 -1.45 -0.55 8.42 6.26 2qbeL1 LYS 84 HA -0.00 0.13 0.60 -0.75 4.32 4.30 2qbeL1 LYS 84 HB2 -0.00 0.04 0.12 -0.04 1.87 1.99 2qbeL1 LYS 84 HB3 -0.00 0.10 -0.14 -0.04 1.79 1.70 2qbeL1 LYS 84 HG2 0.00 -0.14 -0.28 -0.04 1.46 1.00 2qbeL1 LYS 84 HG3 -0.00 0.00 -0.21 -0.04 1.46 1.21 2qbeL1 LYS 84 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 2qbeL1 LYS 84 HD3 -0.00 0.05 -0.05 -0.04 1.68 1.64 2qbeL1 LYS 84 HE2 -0.00 0.00 -0.11 -0.04 2.99 2.84 2qbeL1 LYS 84 HE3 0.00 0.22 -0.03 -0.04 2.99 3.14 2qbeL1 VAL 85 H -0.00 0.65 -0.08 -0.55 8.24 8.26 2qbeL1 VAL 85 HA -0.00 0.05 0.42 -0.75 4.13 3.85 2qbeL1 VAL 85 HB -0.00 -0.24 0.12 -0.04 2.12 1.96 2qbeL1 VAL 85 HG13 -0.00 0.13 -0.18 -0.04 0.97 0.88 2qbeL1 VAL 85 HG23 -0.00 -0.03 0.06 -0.04 0.95 0.93 2qbeL1 GLU 86 H -0.00 0.14 -1.12 -0.55 8.60 7.07 2qbeL1 GLU 86 HA -0.00 -0.06 0.23 -0.75 4.29 3.71 2qbeL1 GLU 86 HB2 -0.00 0.01 -0.11 -0.04 2.09 1.95 2qbeL1 GLU 86 HB3 -0.00 0.12 -0.06 -0.04 1.99 2.01 2qbeL1 GLU 86 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.22 2qbeL1 GLU 86 HG3 -0.00 0.00 -0.09 -0.04 2.34 2.21 2qbeL1 GLY 87 H -0.00 0.02 -0.08 -0.55 8.43 7.82 2qbeL1 GLY 87 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.71 2qbeL1 GLY 87 HA3 -0.00 0.06 0.53 -0.51 4.01 4.09 2qbeL1 GLY 88 H -0.00 0.01 0.08 -0.55 8.43 7.98 2qbeL1 GLY 88 HA2 0.00 0.13 0.47 -0.51 4.01 4.10 2qbeL1 GLY 88 HA3 0.00 -0.05 0.38 -0.51 4.01 3.83 2qbeL1 VAL 89 H 0.00 0.01 0.13 -0.55 8.24 7.83 2qbeL1 VAL 89 HA 0.00 0.36 0.47 -0.75 4.13 4.21 2qbeL1 VAL 89 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 2qbeL1 VAL 89 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.71 2qbeL1 VAL 89 HG23 -0.00 -0.04 -0.12 -0.04 0.95 0.75 2qbeL1 VAL 90 H 0.00 0.34 -0.07 -0.55 8.24 7.96 2qbeL1 VAL 90 HA -0.00 0.24 0.58 -0.75 4.13 4.20 2qbeL1 VAL 90 HB 0.00 -0.23 0.20 -0.04 2.12 2.06 2qbeL1 VAL 90 HG13 0.00 0.03 -0.00 -0.04 0.97 0.96 2qbeL1 VAL 90 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 2qbeL1 ASP 91 H -0.00 0.51 -0.12 -0.55 8.40 8.25 2qbeL1 ASP 91 HA -0.00 -0.06 0.23 -0.75 4.63 4.05 2qbeL1 ASP 91 HB2 -0.00 0.18 0.04 -0.04 2.71 2.88 2qbeL1 ASP 91 HB3 -0.01 -0.22 -0.22 -0.04 2.70 2.21 2qbeL1 LEU 92 H -0.01 -0.01 0.04 -0.55 8.37 7.85 2qbeL1 LEU 92 HA -0.01 0.17 0.42 -0.75 4.35 4.18 2qbeL1 LEU 92 HB2 -0.04 0.00 0.02 -0.04 1.64 1.58 2qbeL1 LEU 92 HB3 -0.01 0.29 0.31 -0.04 1.64 2.18 2qbeL1 LEU 92 HG -0.02 -0.22 0.07 -0.04 1.64 1.43 2qbeL1 LEU 92 HD13 -0.03 0.01 0.02 -0.04 0.93 0.90 2qbeL1 LEU 92 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 2qbeL1 ASN 93 H -0.02 -0.08 -0.45 -0.55 8.53 7.44 2qbeL1 ASN 93 HA -0.03 0.18 0.58 -0.75 4.76 4.73 2qbeL1 ASN 93 HB2 -0.02 -0.17 0.16 -0.04 2.88 2.81 2qbeL1 ASN 93 HB3 -0.03 0.12 0.03 -0.04 2.79 2.87 2qbeL1 ASN 93 HD21 -0.01 0.07 0.01 -0.04 7.03 7.06 2qbeL1 ASN 93 HD22 -0.01 -0.22 0.10 -0.04 7.74 7.57 2qbeL1 THR 94 H -0.01 0.15 0.04 -0.55 8.28 7.91 2qbeL1 THR 94 HA -0.01 0.04 0.37 -0.75 4.39 4.04 2qbeL1 THR 94 HB -0.01 0.20 0.04 -0.04 4.32 4.51 2qbeL1 THR 94 HG23 -0.00 0.06 -0.07 -0.04 1.22 1.16 2qbeL1 LEU 95 H -0.01 0.92 0.42 -0.55 8.37 9.16 2qbeL1 LEU 95 HA -0.00 0.05 0.24 -0.75 4.35 3.88 2qbeL1 LEU 95 HB2 -0.01 0.02 -0.11 -0.04 1.64 1.50 2qbeL1 LEU 95 HB3 -0.00 -0.01 -0.12 -0.04 1.64 1.46 2qbeL1 LEU 95 HG -0.00 -0.03 0.08 -0.04 1.64 1.64 2qbeL1 LEU 95 HD13 -0.00 0.11 -0.05 -0.04 0.93 0.95 2qbeL1 LEU 95 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.79 2qbeL1 LYS 96 H -0.01 0.14 -0.88 -0.55 8.42 7.11 2qbeL1 LYS 96 HA -0.01 -0.20 0.31 -0.75 4.32 3.66 2qbeL1 LYS 96 HB2 -0.02 -0.08 -0.07 -0.04 1.87 1.67 2qbeL1 LYS 96 HB3 -0.01 0.01 -0.14 -0.04 1.79 1.60 2qbeL1 LYS 96 HG2 -0.02 -0.15 -0.18 -0.04 1.46 1.07 2qbeL1 LYS 96 HG3 -0.02 0.09 -0.13 -0.04 1.46 1.36 2qbeL1 LYS 96 HD2 -0.03 -0.06 -0.08 -0.04 1.69 1.49 2qbeL1 LYS 96 HD3 -0.02 -0.12 -0.22 -0.04 1.68 1.28 2qbeL1 LYS 96 HE2 -0.04 0.21 -0.13 -0.04 2.99 2.99 2qbeL1 LYS 96 HE3 -0.05 -0.01 -0.13 -0.04 2.99 2.76 2qbeL1 ALA 97 H -0.01 0.05 -0.14 -0.55 8.40 7.75 2qbeL1 ALA 97 HA -0.01 0.02 0.39 -0.75 4.34 3.98 2qbeL1 ALA 97 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2qbeL1 ALA 98 H -0.01 0.49 -0.58 -0.55 8.40 7.76 2qbeL1 ALA 98 HA -0.00 0.05 0.38 -0.75 4.34 4.01 2qbeL1 ALA 98 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 2qbeL1 ASN 99 H -0.01 0.36 -0.91 -0.55 8.53 7.43 2qbeL1 ASN 99 HA -0.01 -0.06 0.35 -0.75 4.76 4.29 2qbeL1 ASN 99 HB2 -0.00 0.16 -0.10 -0.04 2.88 2.90 2qbeL1 ASN 99 HB3 -0.00 -0.09 0.16 -0.04 2.79 2.82 2qbeL1 ASN 99 HD21 -0.00 -0.04 0.00 -0.04 7.03 6.95 2qbeL1 ASN 99 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 2qbeL1 ILE 100 H -0.00 0.07 0.01 -0.55 8.25 7.78 2qbeL1 ILE 100 HA -0.00 0.07 0.38 -0.75 4.18 3.86 2qbeL1 ILE 100 HB -0.00 0.29 -0.30 -0.04 1.89 1.84 2qbeL1 ILE 100 HG12 0.00 -0.06 0.16 -0.04 1.49 1.55 2qbeL1 ILE 100 HG13 -0.00 0.03 0.10 -0.04 1.21 1.29 2qbeL1 ILE 100 HG23 -0.00 0.02 -0.19 -0.04 0.93 0.72 2qbeL1 ILE 100 HD13 0.00 -0.03 0.00 -0.04 0.88 0.82 2qbeL1 ILE 101 H -0.01 0.01 -0.02 -0.55 8.25 7.68 2qbeL1 ILE 101 HA -0.00 0.16 0.62 -0.75 4.18 4.20 2qbeL1 ILE 101 HB -0.01 -0.17 -0.27 -0.04 1.89 1.39 2qbeL1 ILE 101 HG12 -0.00 0.13 -0.61 -0.04 1.49 0.96 2qbeL1 ILE 101 HG13 -0.01 0.03 -0.21 -0.04 1.21 0.99 2qbeL1 ILE 101 HG23 -0.01 0.05 -0.19 -0.04 0.93 0.74 2qbeL1 ILE 101 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 2qbeL1 GLY 102 H -0.01 0.06 0.01 -0.55 8.43 7.95 2qbeL1 GLY 102 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 2qbeL1 GLY 102 HA3 -0.01 0.26 0.90 -0.51 4.01 4.66 2qbeL1 ILE 103 H -0.01 0.18 0.14 -0.55 8.25 8.01 2qbeL1 ILE 103 HA -0.02 0.04 0.32 -0.75 4.18 3.77 2qbeL1 ILE 103 HB -0.01 0.00 0.05 -0.04 1.89 1.89 2qbeL1 ILE 103 HG12 -0.01 0.05 0.04 -0.04 1.49 1.53 2qbeL1 ILE 103 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.19 2qbeL1 ILE 103 HG23 -0.02 0.02 0.02 -0.04 0.93 0.91 2qbeL1 ILE 103 HD13 -0.01 -0.03 0.09 -0.04 0.88 0.89 2qbeL1 GLN 104 H -0.02 -0.11 -0.60 -0.55 8.47 7.19 2qbeL1 GLN 104 HA -0.03 0.16 0.68 -0.75 4.36 4.42 2qbeL1 GLN 104 HB2 -0.01 0.00 -0.02 -0.04 2.15 2.08 2qbeL1 GLN 104 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.96 2qbeL1 GLN 104 HG2 -0.01 -0.14 -0.08 -0.04 2.40 2.12 2qbeL1 GLN 104 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 2qbeL1 GLN 104 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 2qbeL1 GLN 104 HE22 -0.01 -0.06 -0.27 -0.04 7.69 7.31 2qbeL1 ILE 105 H -0.03 0.07 -0.10 -0.55 8.25 7.64 2qbeL1 ILE 105 HA -0.03 -0.02 0.32 -0.75 4.18 3.71 2qbeL1 ILE 105 HB -0.03 0.07 -0.05 -0.04 1.89 1.84 2qbeL1 ILE 105 HG12 -0.01 -0.08 -0.05 -0.04 1.49 1.31 2qbeL1 ILE 105 HG13 -0.00 -0.02 -0.17 -0.04 1.21 0.98 2qbeL1 ILE 105 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2qbeL1 ILE 105 HD13 0.01 -0.04 -0.25 -0.04 0.88 0.56 2qbeL1 GLU 106 H -0.13 0.46 0.47 -0.55 8.60 8.85 2qbeL1 GLU 106 HA -0.33 0.16 0.84 -0.75 4.29 4.21 2qbeL1 GLU 106 HB2 -0.63 -0.00 0.11 -0.04 2.09 1.53 2qbeL1 GLU 106 HB3 -1.06 -0.08 0.13 -0.04 1.99 0.94 2qbeL1 GLU 106 HG2 -0.20 0.13 -0.00 -0.04 2.34 2.22 2qbeL1 GLU 106 HG3 -0.14 0.12 -0.09 -0.04 2.34 2.18 2qbeL1 PHE 107 H -0.05 0.22 0.46 -0.55 8.34 8.42 2qbeL1 PHE 107 HA -0.00 0.19 0.82 -0.75 4.62 4.88 2qbeL1 PHE 107 HB2 -0.00 -0.04 0.03 -0.04 3.15 3.10 2qbeL1 PHE 107 HB3 -0.00 -0.05 0.10 -0.04 3.06 3.07 2qbeL1 PHE 107 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 2qbeL1 PHE 107 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 2qbeL1 PHE 107 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 2qbeL1 ALA 108 H 0.14 0.24 0.23 -0.55 8.40 8.46 2qbeL1 ALA 108 HA 0.07 0.31 0.49 -0.75 4.34 4.45 2qbeL1 ALA 108 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 2qbeL1 LYS 109 H 0.03 0.27 0.18 -0.55 8.42 8.35 2qbeL1 LYS 109 HA 0.03 0.21 0.72 -0.75 4.32 4.53 2qbeL1 LYS 109 HB2 0.02 0.10 0.01 -0.04 1.87 1.96 2qbeL1 LYS 109 HB3 0.01 -0.26 0.05 -0.04 1.79 1.56 2qbeL1 LYS 109 HG2 0.03 -0.02 -0.28 -0.04 1.46 1.15 2qbeL1 LYS 109 HG3 0.01 0.09 -0.04 -0.04 1.46 1.48 2qbeL1 LYS 109 HD2 0.01 -0.11 -0.16 -0.04 1.69 1.39 2qbeL1 LYS 109 HD3 0.01 0.07 -0.10 -0.04 1.68 1.62 2qbeL1 LYS 109 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 2qbeL1 LYS 109 HE3 0.00 -0.04 -0.10 -0.04 2.99 2.81 2qbeL1 VAL 110 H 0.01 -0.10 0.22 -0.55 8.24 7.82 2qbeL1 VAL 110 HA 0.01 0.17 0.62 -0.75 4.13 4.18 2qbeL1 VAL 110 HB 0.01 -0.29 0.16 -0.04 2.12 1.96 2qbeL1 VAL 110 HG13 0.01 0.07 -0.19 -0.04 0.97 0.82 2qbeL1 VAL 110 HG23 0.01 0.12 -0.02 -0.04 0.95 1.02 2qbeL1 ILE 111 H 0.01 -0.30 0.15 -0.55 8.25 7.55 2qbeL1 ILE 111 HA 0.01 -0.14 0.39 -0.75 4.18 3.69 2qbeL1 ILE 111 HB 0.01 0.30 -0.00 -0.04 1.89 2.16 2qbeL1 ILE 111 HG12 0.01 0.15 -0.70 -0.04 1.49 0.90 2qbeL1 ILE 111 HG13 0.01 0.08 -0.16 -0.04 1.21 1.09 2qbeL1 ILE 111 HG23 0.00 0.00 0.04 -0.04 0.93 0.93 2qbeL1 ILE 111 HD13 0.01 -0.07 0.01 -0.04 0.88 0.79 2qbeL1 LEU 112 H 0.00 0.17 0.12 -0.55 8.37 8.13 2qbeL1 LEU 112 HA 0.00 0.11 0.86 -0.75 4.35 4.56 2qbeL1 LEU 112 HB2 0.00 -0.04 -0.10 -0.04 1.64 1.47 2qbeL1 LEU 112 HB3 0.00 0.01 0.15 -0.04 1.64 1.76 2qbeL1 LEU 112 HG 0.00 -0.07 -0.19 -0.04 1.64 1.34 2qbeL1 LEU 112 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 2qbeL1 LEU 112 HD23 0.00 0.03 -0.11 -0.04 0.89 0.76 2qbeL1 ALA 113 H 0.00 0.05 0.30 -0.55 8.40 8.21 2qbeL1 ALA 113 HA 0.00 0.28 0.84 -0.75 4.34 4.71 2qbeL1 ALA 113 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2qbeL1 GLY 114 H 0.00 -0.12 0.21 -0.55 8.43 7.97 2qbeL1 GLY 114 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 2qbeL1 GLY 114 HA3 0.00 0.28 0.91 -0.51 4.01 4.69 2qbeL1 GLU 115 H 0.00 -0.06 0.15 -0.55 8.60 8.14 2qbeL1 GLU 115 HA 0.00 0.15 0.62 -0.75 4.29 4.31 2qbeL1 GLU 115 HB2 0.00 0.28 -0.30 -0.04 2.09 2.03 2qbeL1 GLU 115 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 2qbeL1 GLU 115 HG2 0.00 0.07 -0.17 -0.04 2.34 2.20 2qbeL1 GLU 115 HG3 0.00 0.30 -0.66 -0.04 2.34 1.94 2qbeL1 VAL 116 H 0.00 0.12 -0.01 -0.55 8.24 7.81 2qbeL1 VAL 116 HA 0.00 0.14 0.38 -0.75 4.13 3.90 2qbeL1 VAL 116 HB 0.00 0.11 0.21 -0.04 2.12 2.41 2qbeL1 VAL 116 HG13 0.00 -0.07 -0.26 -0.04 0.97 0.61 2qbeL1 VAL 116 HG23 0.00 0.05 -0.20 -0.04 0.95 0.76 2qbeL1 THR 117 H 0.00 0.08 0.02 -0.55 8.28 7.84 2qbeL1 THR 117 HA 0.00 0.01 0.38 -0.75 4.39 4.03 2qbeL1 THR 117 HB 0.00 -0.02 0.14 -0.04 4.32 4.40 2qbeL1 THR 117 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 2qbeL1 THR 118 H 0.00 0.13 0.39 -0.55 8.28 8.25 2qbeL1 THR 118 HA 0.00 0.05 0.44 -0.75 4.39 4.13 2qbeL1 THR 118 HB 0.00 -0.07 0.11 -0.04 4.32 4.32 2qbeL1 THR 118 HG23 0.00 -0.02 0.13 -0.04 1.22 1.29 2qbeL1 PRO 119 HA 0.00 0.10 0.22 -0.51 4.44 4.25 2qbeL1 PRO 119 HB2 0.00 -0.16 0.19 -0.04 2.28 2.27 2qbeL1 PRO 119 HB3 0.00 0.25 0.18 -0.04 2.02 2.41 2qbeL1 PRO 119 HG2 0.00 -0.12 0.13 -0.04 2.03 2.00 2qbeL1 PRO 119 HG3 0.00 0.40 0.21 -0.04 2.03 2.61 2qbeL1 PRO 119 HD2 0.00 -0.04 0.21 -0.04 3.68 3.81 2qbeL1 PRO 119 HD3 0.00 0.10 0.28 -0.04 3.65 3.98 2qbeL1 VAL 120 H 0.00 0.24 0.14 -0.55 8.24 8.07 2qbeL1 VAL 120 HA 0.00 0.13 0.89 -0.75 4.13 4.39 2qbeL1 VAL 120 HB 0.00 -0.06 -0.07 -0.04 2.12 1.96 2qbeL1 VAL 120 HG13 0.00 -0.04 -0.17 -0.04 0.97 0.72 2qbeL1 VAL 120 HG23 0.00 0.16 -0.35 -0.04 0.95 0.72 2qbeL1 THR 121 H 0.00 0.07 0.10 -0.55 8.28 7.90 2qbeL1 THR 121 HA 0.00 0.20 1.13 -0.75 4.39 4.97 2qbeL1 THR 121 HB 0.00 0.09 -0.07 -0.04 4.32 4.30 2qbeL1 THR 121 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 2qbeL1 VAL 122 H 0.00 0.28 0.14 -0.55 8.24 8.12 2qbeL1 VAL 122 HA 0.00 -0.03 0.50 -0.75 4.13 3.84 2qbeL1 VAL 122 HB 0.01 0.07 -0.09 -0.04 2.12 2.06 2qbeL1 VAL 122 HG13 0.01 0.02 -0.03 -0.04 0.97 0.92 2qbeL1 VAL 122 HG23 0.01 -0.04 0.07 -0.04 0.95 0.95 2qbeL1 ARG 123 H 0.00 0.70 -0.15 -0.55 8.46 8.46 2qbeL1 ARG 123 HA 0.01 0.11 0.90 -0.75 4.34 4.60 2qbeL1 ARG 123 HB2 0.00 -0.02 -0.29 -0.04 1.90 1.55 2qbeL1 ARG 123 HB3 0.00 -0.06 -0.14 -0.04 1.80 1.56 2qbeL1 ARG 123 HG2 0.00 0.09 -0.12 -0.04 1.67 1.61 2qbeL1 ARG 123 HG3 0.00 0.02 -0.12 -0.04 1.67 1.52 2qbeL1 ARG 123 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 2qbeL1 ARG 123 HD3 0.00 0.05 -0.01 -0.04 3.22 3.22 2qbeL1 GLY 124 H 0.01 0.17 0.12 -0.55 8.43 8.19 2qbeL1 GLY 124 HA2 0.02 0.07 0.35 -0.51 4.01 3.94 2qbeL1 GLY 124 HA3 0.01 -0.01 0.43 -0.51 4.01 3.92 2qbeL1 LEU 125 H 0.02 -0.01 -0.13 -0.55 8.37 7.70 2qbeL1 LEU 125 HA 0.04 0.18 0.71 -0.75 4.35 4.52 2qbeL1 LEU 125 HB2 0.02 -0.11 -0.24 -0.04 1.64 1.26 2qbeL1 LEU 125 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 2qbeL1 LEU 125 HG 0.01 0.19 -0.33 -0.04 1.64 1.47 2qbeL1 LEU 125 HD13 0.01 0.04 -0.12 -0.04 0.93 0.82 2qbeL1 LEU 125 HD23 0.02 0.00 0.07 -0.04 0.89 0.95 2qbeL1 ARG 126 H 0.04 0.47 0.30 -0.55 8.46 8.72 2qbeL1 ARG 126 HA 0.02 0.16 0.90 -0.75 4.34 4.67 2qbeL1 ARG 126 HB2 0.05 0.12 0.11 -0.04 1.90 2.13 2qbeL1 ARG 126 HB3 0.02 -0.10 0.01 -0.04 1.80 1.70 2qbeL1 ARG 126 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 2qbeL1 ARG 126 HG3 0.03 0.05 -0.01 -0.04 1.67 1.69 2qbeL1 ARG 126 HD2 0.01 0.02 -0.02 -0.04 3.22 3.18 2qbeL1 ARG 126 HD3 0.05 0.03 -0.04 -0.04 3.22 3.22 2qbeL1 VAL 127 H 0.01 0.32 0.18 -0.55 8.24 8.20 2qbeL1 VAL 127 HA 0.01 -0.33 0.65 -0.75 4.13 3.71 2qbeL1 VAL 127 HB 0.01 0.20 -0.05 -0.04 2.12 2.24 2qbeL1 VAL 127 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 2qbeL1 VAL 127 HG23 0.01 0.08 -0.20 -0.04 0.95 0.80 2qbeL1 THR 128 H 0.01 -0.08 0.22 -0.55 8.28 7.88 2qbeL1 THR 128 HA 0.00 0.22 0.48 -0.75 4.39 4.34 2qbeL1 THR 128 HB 0.00 0.05 0.20 -0.04 4.32 4.54 2qbeL1 THR 128 HG23 0.00 0.03 0.13 -0.04 1.22 1.35 2qbeL1 LYS 129 H 0.00 0.24 0.20 -0.55 8.42 8.31 2qbeL1 LYS 129 HA 0.00 0.20 0.52 -0.75 4.32 4.29 2qbeL1 LYS 129 HB2 0.00 0.09 0.12 -0.04 1.87 2.05 2qbeL1 LYS 129 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 2qbeL1 LYS 129 HG2 0.00 -0.05 0.07 -0.04 1.46 1.43 2qbeL1 LYS 129 HG3 0.00 0.02 -0.28 -0.04 1.46 1.15 2qbeL1 LYS 129 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2qbeL1 LYS 129 HD3 0.00 0.03 0.02 -0.04 1.68 1.68 2qbeL1 LYS 129 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 2qbeL1 LYS 129 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 2qbeL1 GLY 130 H 0.00 -0.06 -0.28 -0.55 8.43 7.54 2qbeL1 GLY 130 HA2 0.00 0.28 0.69 -0.51 4.01 4.47 2qbeL1 GLY 130 HA3 0.00 0.07 0.25 -0.51 4.01 3.82 2qbeL1 ALA 131 H 0.00 0.02 -0.32 -0.55 8.40 7.56 2qbeL1 ALA 131 HA 0.00 0.19 0.67 -0.75 4.34 4.46 2qbeL1 ALA 131 HB3 0.01 0.00 -0.19 -0.04 1.41 1.19 2qbeL1 ARG 132 H 0.00 0.36 -0.18 -0.55 8.46 8.09 2qbeL1 ARG 132 HA 0.00 0.09 0.34 -0.75 4.34 4.02 2qbeL1 ARG 132 HB2 0.01 0.01 0.07 -0.04 1.90 1.94 2qbeL1 ARG 132 HB3 0.01 0.12 -0.00 -0.04 1.80 1.88 2qbeL1 ARG 132 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.52 2qbeL1 ARG 132 HG3 0.00 0.04 -0.14 -0.04 1.67 1.53 2qbeL1 ARG 132 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.08 2qbeL1 ARG 132 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 2qbeL1 ALA 133 H 0.00 -0.05 -1.50 -0.55 8.40 6.30 2qbeL1 ALA 133 HA 0.00 0.25 0.76 -0.75 4.34 4.60 2qbeL1 ALA 133 HB3 0.00 0.06 -0.05 -0.04 1.41 1.38 2qbeL1 ALA 134 H 0.00 0.26 0.03 -0.55 8.40 8.15 2qbeL1 ALA 134 HA 0.00 0.08 0.29 -0.75 4.34 3.97 2qbeL1 ALA 134 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2qbeL1 ILE 135 H 0.00 0.21 -0.54 -0.55 8.25 7.37 2qbeL1 ILE 135 HA 0.00 0.12 0.34 -0.75 4.18 3.89 2qbeL1 ILE 135 HB 0.00 0.06 0.03 -0.04 1.89 1.94 2qbeL1 ILE 135 HG12 0.00 -0.01 -0.30 -0.04 1.49 1.15 2qbeL1 ILE 135 HG13 0.00 0.05 -0.02 -0.04 1.21 1.21 2qbeL1 ILE 135 HG23 0.00 -0.04 -0.20 -0.04 0.93 0.65 2qbeL1 ILE 135 HD13 0.00 -0.05 -0.10 -0.04 0.88 0.70 2qbeL1 GLU 136 H 0.00 0.16 -0.33 -0.55 8.60 7.89 2qbeL1 GLU 136 HA 0.00 0.05 0.54 -0.75 4.29 4.13 2qbeL1 GLU 136 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 2qbeL1 GLU 136 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.94 2qbeL1 GLU 136 HG2 0.00 0.41 -0.07 -0.04 2.34 2.64 2qbeL1 GLU 136 HG3 0.00 -0.16 -0.24 -0.04 2.34 1.90 2qbeL1 ALA 137 H 0.00 1.04 -0.09 -0.55 8.40 8.80 2qbeL1 ALA 137 HA 0.00 0.02 0.33 -0.75 4.34 3.93 2qbeL1 ALA 137 HB3 0.00 -0.03 -0.06 -0.04 1.41 1.28 2qbeL1 ALA 138 H 0.00 0.22 -0.92 -0.55 8.40 7.16 2qbeL1 ALA 138 HA 0.00 0.11 0.72 -0.75 4.34 4.41 2qbeL1 ALA 138 HB3 0.00 0.11 -0.08 -0.04 1.41 1.40 2qbeL1 GLY 139 H 0.00 0.61 -0.37 -0.55 8.43 8.12 2qbeL1 GLY 139 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 2qbeL1 GLY 139 HA3 0.00 0.03 0.54 -0.51 4.01 4.07 2qbeL1 GLY 140 H 0.00 0.01 0.24 -0.55 8.43 8.14 2qbeL1 GLY 140 HA2 0.00 0.12 0.62 -0.51 4.01 4.24 2qbeL1 GLY 140 HA3 0.00 0.11 0.17 -0.51 4.01 3.79 2qbeL1 LYS 141 H 0.00 0.32 0.27 -0.55 8.42 8.46 2qbeL1 LYS 141 HA 0.00 0.13 0.71 -0.75 4.32 4.41 2qbeL1 LYS 141 HB2 0.00 0.10 -0.25 -0.04 1.87 1.68 2qbeL1 LYS 141 HB3 0.00 -0.07 -0.07 -0.04 1.79 1.61 2qbeL1 LYS 141 HG2 0.00 0.12 -0.09 -0.04 1.46 1.45 2qbeL1 LYS 141 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 2qbeL1 LYS 141 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 2qbeL1 LYS 141 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.49 2qbeL1 LYS 141 HE2 0.00 0.09 -0.02 -0.04 2.99 3.02 2qbeL1 LYS 141 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2qbeL1 ILE 142 H 0.00 0.22 0.13 -0.55 8.25 8.05 2qbeL1 ILE 142 HA 0.01 0.14 0.96 -0.75 4.18 4.53 2qbeL1 ILE 142 HB 0.01 0.03 0.05 -0.04 1.89 1.94 2qbeL1 ILE 142 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.37 2qbeL1 ILE 142 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.08 2qbeL1 ILE 142 HG23 0.01 -0.01 -0.30 -0.04 0.93 0.59 2qbeL1 ILE 142 HD13 0.00 -0.02 -0.39 -0.04 0.88 0.43 2qbeL1 GLU 143 H 0.01 0.13 0.09 -0.55 8.60 8.28 2qbeL1 GLU 143 HA 0.01 0.13 0.59 -0.75 4.29 4.27 2qbeL1 GLU 143 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 2qbeL1 GLU 143 HB3 0.01 0.26 0.35 -0.04 1.99 2.56 2qbeL1 GLU 143 HG2 0.01 -0.87 0.26 -0.04 2.34 1.71 2qbeL1 GLU 143 HG3 0.01 -0.10 0.11 -0.04 2.34 2.33 2qbeL1 GLU 144 H 0.01 0.02 0.06 -0.55 8.60 8.15 2qbeL1 GLU 144 HA 0.02 0.10 0.21 -0.75 4.29 3.87 2qbeL1 GLU 144 HB2 0.01 -0.07 -0.32 -0.04 2.09 1.67 2qbeL1 GLU 144 HB3 0.01 0.19 0.05 -0.04 1.99 2.20 2qbeL1 GLU 144 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 2qbeL1 GLU 144 HG3 0.01 0.01 0.05 -0.04 2.34 2.37