============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 13 0.900 40.874 109.640 70.156 -99.200 -91.000 HIS 18 0.900 49.372 111.374 79.924 -99.200 -91.000 HIS 26 0.900 52.684 101.881 72.722 -99.200 -91.000 HIS 38 0.900 63.473 94.097 71.871 -99.200 -91.000 PHE 40 1.000 62.753 84.793 71.689 -99.200 -91.000 HIS 41 0.900 58.794 85.471 72.515 -99.200 -91.000 HIS 43 0.900 60.419 89.058 64.415 -99.200 -91.000 PHE 51 1.000 71.595 75.411 44.287 -99.200 -91.000 PHE 84 1.000 35.262 61.667 23.543 -99.200 -91.000 TYR 100 0.840 58.535 70.404 30.082 -99.200 -91.000 HIS 111 0.900 34.137 59.884 28.672 -99.200 -91.000 PHE 120 1.000 51.359 62.244 27.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qa4L1 THR 1 HA -0.00 -0.12 0.22 -0.75 4.39 3.73 2qa4L1 THR 1 HB -0.00 -0.01 0.10 -0.04 4.32 4.36 2qa4L1 THR 1 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.11 2qa4L1 SER 2 H -0.00 0.02 0.08 -0.55 8.46 8.02 2qa4L1 SER 2 HA -0.00 0.20 0.52 -0.75 4.49 4.45 2qa4L1 SER 2 HB2 0.00 -0.12 0.19 -0.04 3.95 3.99 2qa4L1 SER 2 HB3 0.00 0.11 0.12 -0.04 3.93 4.12 2qa4L1 LYS 3 H 0.00 0.15 0.17 -0.55 8.42 8.18 2qa4L1 LYS 3 HA -0.01 0.18 0.50 -0.75 4.32 4.24 2qa4L1 LYS 3 HB2 -0.00 0.06 0.14 -0.04 1.87 2.02 2qa4L1 LYS 3 HB3 0.00 -0.06 0.14 -0.04 1.79 1.84 2qa4L1 LYS 3 HG2 -0.01 0.00 -0.18 -0.04 1.46 1.23 2qa4L1 LYS 3 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 2qa4L1 LYS 3 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2qa4L1 LYS 3 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2qa4L1 LYS 3 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 2qa4L1 LYS 3 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2qa4L1 LYS 4 H 0.01 0.09 0.02 -0.55 8.42 7.98 2qa4L1 LYS 4 HA 0.02 0.11 0.32 -0.75 4.32 4.02 2qa4L1 LYS 4 HB2 0.02 -0.07 0.09 -0.04 1.87 1.86 2qa4L1 LYS 4 HB3 0.03 0.06 -0.10 -0.04 1.79 1.75 2qa4L1 LYS 4 HG2 0.06 0.06 0.04 -0.04 1.46 1.58 2qa4L1 LYS 4 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 2qa4L1 LYS 4 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2qa4L1 LYS 4 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2qa4L1 LYS 4 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2qa4L1 LYS 4 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2qa4L1 LYS 5 H 0.00 -0.00 -0.55 -0.55 8.42 7.32 2qa4L1 LYS 5 HA 0.00 0.05 0.35 -0.75 4.32 3.97 2qa4L1 LYS 5 HB2 0.00 -0.12 0.04 -0.04 1.87 1.75 2qa4L1 LYS 5 HB3 -0.01 0.21 -0.03 -0.04 1.79 1.92 2qa4L1 LYS 5 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 2qa4L1 LYS 5 HG3 -0.00 0.06 -0.09 -0.04 1.46 1.39 2qa4L1 LYS 5 HD2 0.00 0.01 0.11 -0.04 1.69 1.77 2qa4L1 LYS 5 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 2qa4L1 LYS 5 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2qa4L1 LYS 5 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 2qa4L1 ARG 6 H -0.02 0.36 -0.30 -0.55 8.46 7.94 2qa4L1 ARG 6 HA -0.03 0.09 0.47 -0.75 4.34 4.11 2qa4L1 ARG 6 HB2 -0.03 0.10 0.11 -0.04 1.90 2.04 2qa4L1 ARG 6 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.77 2qa4L1 ARG 6 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.55 2qa4L1 ARG 6 HG3 -0.02 0.15 -0.02 -0.04 1.67 1.75 2qa4L1 ARG 6 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 2qa4L1 ARG 6 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2qa4L1 GLN 7 H -0.08 0.38 -0.49 -0.55 8.47 7.73 2qa4L1 GLN 7 HA -0.23 0.02 0.26 -0.75 4.36 3.66 2qa4L1 GLN 7 HB2 -0.27 0.14 0.06 -0.04 2.15 2.04 2qa4L1 GLN 7 HB3 -1.06 -0.15 0.07 -0.04 2.02 0.84 2qa4L1 GLN 7 HG2 -0.06 0.15 0.00 -0.04 2.40 2.45 2qa4L1 GLN 7 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.30 2qa4L1 GLN 7 HE21 -0.05 -0.04 -0.17 -0.04 6.97 6.67 2qa4L1 GLN 7 HE22 -0.07 0.06 -0.26 -0.04 7.69 7.38 2qa4L1 ARG 8 H -0.08 0.29 -0.30 -0.55 8.46 7.82 2qa4L1 ARG 8 HA -0.00 -0.03 0.53 -0.75 4.34 4.08 2qa4L1 ARG 8 HB2 -0.01 0.11 0.13 -0.04 1.90 2.08 2qa4L1 ARG 8 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 2qa4L1 ARG 8 HG2 0.04 0.01 0.03 -0.04 1.67 1.70 2qa4L1 ARG 8 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 2qa4L1 ARG 8 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 2qa4L1 ARG 8 HD3 0.09 -0.04 0.04 -0.04 3.22 3.28 2qa4L1 GLY 9 H 0.01 0.08 0.23 -0.55 8.43 8.20 2qa4L1 GLY 9 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2qa4L1 GLY 9 HA3 -0.02 0.23 0.72 -0.51 4.01 4.44 2qa4L1 SER 10 H -0.08 0.41 -0.23 -0.55 8.46 8.01 2qa4L1 SER 10 HA -0.03 0.17 0.62 -0.75 4.49 4.50 2qa4L1 SER 10 HB2 -0.05 -0.09 0.08 -0.04 3.95 3.85 2qa4L1 SER 10 HB3 -0.10 0.18 -0.01 -0.04 3.93 3.96 2qa4L1 ARG 11 H 0.03 0.08 -0.07 -0.55 8.46 7.95 2qa4L1 ARG 11 HA 0.08 0.04 0.35 -0.75 4.34 4.05 2qa4L1 ARG 11 HB2 0.02 0.02 -0.06 -0.04 1.90 1.83 2qa4L1 ARG 11 HB3 0.02 0.29 0.23 -0.04 1.80 2.30 2qa4L1 ARG 11 HG2 0.04 0.01 -0.14 -0.04 1.67 1.53 2qa4L1 ARG 11 HG3 0.01 -0.01 -0.06 -0.04 1.67 1.57 2qa4L1 ARG 11 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 2qa4L1 ARG 11 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 2qa4L1 THR 12 H 0.05 0.49 0.13 -0.55 8.28 8.40 2qa4L1 THR 12 HA 0.08 0.11 0.30 -0.75 4.39 4.12 2qa4L1 THR 12 HB 0.05 -0.01 -0.11 -0.04 4.32 4.20 2qa4L1 THR 12 HG23 0.05 0.03 0.11 -0.04 1.22 1.36 2qa4L1 HIS 13 H 0.07 0.04 -0.52 -0.55 8.41 7.45 2qa4L1 HIS 13 HA 0.01 0.04 0.20 -0.75 4.63 4.13 2qa4L1 HIS 13 HB2 0.01 0.20 -0.24 -0.04 3.26 3.19 2qa4L1 HIS 13 HB3 0.01 -0.01 0.23 -0.04 3.20 3.39 2qa4L1 HIS 13 HD2 0.00 0.08 -0.13 -0.04 6.97 6.88 2qa4L1 HIS 13 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.63 2qa4L1 GLY 14 H 0.03 0.01 -0.20 -0.55 8.43 7.73 2qa4L1 GLY 14 HA2 0.02 -0.01 0.23 -0.51 4.01 3.73 2qa4L1 GLY 14 HA3 0.03 0.15 0.49 -0.51 4.01 4.17 2qa4L1 GLY 15 H 0.05 0.13 -0.47 -0.55 8.43 7.59 2qa4L1 GLY 15 HA2 0.04 0.25 0.85 -0.51 4.01 4.63 2qa4L1 GLY 15 HA3 0.03 0.07 0.21 -0.51 4.01 3.81 2qa4L1 GLY 16 H 0.02 0.09 -0.19 -0.55 8.43 7.80 2qa4L1 GLY 16 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2qa4L1 GLY 16 HA3 0.00 0.05 0.43 -0.51 4.01 3.99 2qa4L1 SER 17 H -0.02 0.13 0.20 -0.55 8.46 8.23 2qa4L1 SER 17 HA 0.03 0.10 0.65 -0.75 4.49 4.51 2qa4L1 SER 17 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 2qa4L1 SER 17 HB3 -0.05 0.04 0.12 -0.04 3.93 4.00 2qa4L1 HIS 18 H 0.16 0.17 0.15 -0.55 8.41 8.34 2qa4L1 HIS 18 HA -0.02 0.14 0.23 -0.75 4.63 4.22 2qa4L1 HIS 18 HB2 -0.01 0.07 0.09 -0.04 3.26 3.37 2qa4L1 HIS 18 HB3 -0.01 -0.01 0.13 -0.04 3.20 3.27 2qa4L1 HIS 18 HD2 -0.02 0.03 -0.14 -0.04 6.97 6.79 2qa4L1 HIS 18 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2qa4L1 LYS 19 H -0.32 -0.03 -0.72 -0.55 8.42 6.80 2qa4L1 LYS 19 HA -0.36 0.10 0.38 -0.75 4.32 3.68 2qa4L1 LYS 19 HB2 -0.18 -0.00 -0.06 -0.04 1.87 1.58 2qa4L1 LYS 19 HB3 -0.18 0.02 0.08 -0.04 1.79 1.68 2qa4L1 LYS 19 HG2 -0.48 0.03 -0.04 -0.04 1.46 0.94 2qa4L1 LYS 19 HG3 -0.43 -0.09 -0.03 -0.04 1.46 0.87 2qa4L1 LYS 19 HD2 -0.10 -0.01 -0.01 -0.04 1.69 1.53 2qa4L1 LYS 19 HD3 -0.11 0.03 -0.00 -0.04 1.68 1.55 2qa4L1 LYS 19 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2qa4L1 LYS 19 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2qa4L1 ASN 20 H -0.15 0.45 -0.40 -0.55 8.53 7.88 2qa4L1 ASN 20 HA -0.24 0.12 0.86 -0.75 4.76 4.74 2qa4L1 ASN 20 HB2 -0.15 0.28 0.20 -0.04 2.88 3.16 2qa4L1 ASN 20 HB3 -0.41 -0.02 0.00 -0.04 2.79 2.33 2qa4L1 ASN 20 HD21 -0.05 -0.13 0.08 -0.04 7.03 6.88 2qa4L1 ASN 20 HD22 -0.07 0.49 0.27 -0.04 7.74 8.39 2qa4L1 ARG 21 H -0.15 0.16 0.01 -0.55 8.46 7.93 2qa4L1 ARG 21 HA -0.19 0.10 0.57 -0.75 4.34 4.07 2qa4L1 ARG 21 HB2 -0.04 0.01 0.19 -0.04 1.90 2.02 2qa4L1 ARG 21 HB3 -0.01 -0.00 0.12 -0.04 1.80 1.87 2qa4L1 ARG 21 HG2 0.05 0.02 -0.01 -0.04 1.67 1.69 2qa4L1 ARG 21 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.56 2qa4L1 ARG 21 HD2 0.02 0.06 0.03 -0.04 3.22 3.29 2qa4L1 ARG 21 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2qa4L1 ARG 22 H -0.07 0.37 0.24 -0.55 8.46 8.46 2qa4L1 ARG 22 HA -0.00 0.16 0.76 -0.75 4.34 4.50 2qa4L1 ARG 22 HB2 -0.01 0.05 0.07 -0.04 1.90 1.96 2qa4L1 ARG 22 HB3 -0.00 -0.22 0.17 -0.04 1.80 1.71 2qa4L1 ARG 22 HG2 -0.02 -0.00 -0.15 -0.04 1.67 1.46 2qa4L1 ARG 22 HG3 -0.07 -0.03 -0.70 -0.04 1.67 0.83 2qa4L1 ARG 22 HD2 -0.07 0.27 -0.09 -0.04 3.22 3.29 2qa4L1 ARG 22 HD3 -0.03 -0.12 -0.02 -0.04 3.22 3.00 2qa4L1 GLY 23 H 0.02 0.08 0.13 -0.55 8.43 8.11 2qa4L1 GLY 23 HA2 0.03 0.17 0.37 -0.51 4.01 4.07 2qa4L1 GLY 23 HA3 0.02 -0.03 0.43 -0.51 4.01 3.92 2qa4L1 ALA 24 H 0.03 0.17 0.13 -0.55 8.40 8.17 2qa4L1 ALA 24 HA 0.03 0.23 0.42 -0.75 4.34 4.28 2qa4L1 ALA 24 HB3 0.02 0.03 -0.03 -0.04 1.41 1.40 2qa4L1 GLY 25 H 0.04 0.10 -0.53 -0.55 8.43 7.50 2qa4L1 GLY 25 HA2 0.02 0.07 0.63 -0.51 4.01 4.22 2qa4L1 GLY 25 HA3 0.03 0.08 0.27 -0.51 4.01 3.89 2qa4L1 HIS 26 H 0.13 0.26 -0.14 -0.55 8.41 8.11 2qa4L1 HIS 26 HA -0.00 0.09 0.38 -0.75 4.63 4.35 2qa4L1 HIS 26 HB2 -0.01 0.03 0.15 -0.04 3.26 3.40 2qa4L1 HIS 26 HB3 0.00 0.18 0.06 -0.04 3.20 3.41 2qa4L1 HIS 26 HD2 0.00 -0.00 -0.06 -0.04 6.97 6.86 2qa4L1 HIS 26 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.65 2qa4L1 ARG 27 H 0.01 -0.15 -0.69 -0.55 8.46 7.09 2qa4L1 ARG 27 HA -0.14 0.17 0.74 -0.75 4.34 4.36 2qa4L1 ARG 27 HB2 0.00 -0.07 0.01 -0.04 1.90 1.80 2qa4L1 ARG 27 HB3 -0.02 0.09 -0.02 -0.04 1.80 1.81 2qa4L1 ARG 27 HG2 -0.09 0.06 -0.09 -0.04 1.67 1.51 2qa4L1 ARG 27 HG3 -0.01 -0.01 -0.14 -0.04 1.67 1.46 2qa4L1 ARG 27 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 2qa4L1 ARG 27 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 2qa4L1 GLY 28 H 0.02 0.20 -0.09 -0.55 8.43 8.01 2qa4L1 GLY 28 HA2 0.04 -0.07 0.34 -0.51 4.01 3.81 2qa4L1 GLY 28 HA3 0.11 0.15 0.71 -0.51 4.01 4.47 2qa4L1 GLY 29 H 0.04 0.30 0.15 -0.55 8.43 8.37 2qa4L1 GLY 29 HA2 0.04 -0.12 0.33 -0.51 4.01 3.74 2qa4L1 GLY 29 HA3 0.07 0.14 0.53 -0.51 4.01 4.23 2qa4L1 ARG 30 H 0.02 0.06 0.11 -0.55 8.46 8.10 2qa4L1 ARG 30 HA 0.02 0.09 0.55 -0.75 4.34 4.24 2qa4L1 ARG 30 HB2 0.02 -0.05 0.17 -0.04 1.90 1.99 2qa4L1 ARG 30 HB3 0.01 0.02 0.00 -0.04 1.80 1.80 2qa4L1 ARG 30 HG2 0.01 0.01 0.02 -0.04 1.67 1.68 2qa4L1 ARG 30 HG3 0.01 0.04 0.03 -0.04 1.67 1.72 2qa4L1 ARG 30 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 2qa4L1 ARG 30 HD3 0.02 -0.06 0.02 -0.04 3.22 3.15 2qa4L1 GLY 31 H 0.02 0.15 0.16 -0.55 8.43 8.21 2qa4L1 GLY 31 HA2 0.02 0.05 0.35 -0.51 4.01 3.92 2qa4L1 GLY 31 HA3 0.02 -0.01 0.57 -0.51 4.01 4.07 2qa4L1 ASP 32 H 0.02 0.09 0.16 -0.55 8.40 8.12 2qa4L1 ASP 32 HA 0.07 0.26 0.49 -0.75 4.63 4.69 2qa4L1 ASP 32 HB2 0.03 -0.06 0.01 -0.04 2.71 2.65 2qa4L1 ASP 32 HB3 0.10 0.05 0.12 -0.04 2.70 2.93 2qa4L1 ALA 33 H 0.01 0.21 -0.55 -0.55 8.40 7.53 2qa4L1 ALA 33 HA -0.01 -0.13 0.31 -0.75 4.34 3.76 2qa4L1 ALA 33 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 2qa4L1 GLY 34 H -0.02 0.05 0.17 -0.55 8.43 8.09 2qa4L1 GLY 34 HA2 -0.08 -0.08 0.39 -0.51 4.01 3.73 2qa4L1 GLY 34 HA3 -0.29 0.14 0.50 -0.51 4.01 3.85 2qa4L1 ARG 35 H -0.17 0.08 -0.12 -0.55 8.46 7.70 2qa4L1 ARG 35 HA -0.63 0.25 0.23 -0.75 4.34 3.43 2qa4L1 ARG 35 HB2 -0.58 0.02 0.05 -0.04 1.90 1.35 2qa4L1 ARG 35 HB3 -0.33 0.34 0.10 -0.04 1.80 1.87 2qa4L1 ARG 35 HG2 -0.07 -0.02 -0.04 -0.04 1.67 1.50 2qa4L1 ARG 35 HG3 -0.11 -0.23 0.02 -0.04 1.67 1.31 2qa4L1 ARG 35 HD2 -0.05 -0.07 -0.09 -0.04 3.22 2.97 2qa4L1 ARG 35 HD3 -0.10 0.03 -0.41 -0.04 3.22 2.70 2qa4L1 ASP 36 H -0.14 -0.15 -0.42 -0.55 8.40 7.15 2qa4L1 ASP 36 HA -0.03 0.30 0.81 -0.75 4.63 4.96 2qa4L1 ASP 36 HB2 -0.05 0.03 0.06 -0.04 2.71 2.71 2qa4L1 ASP 36 HB3 -0.05 0.04 -0.07 -0.04 2.70 2.58 2qa4L1 LYS 37 H -0.12 -0.01 -0.25 -0.55 8.42 7.48 2qa4L1 LYS 37 HA 0.03 0.23 0.77 -0.75 4.32 4.60 2qa4L1 LYS 37 HB2 0.04 -0.07 0.22 -0.04 1.87 2.03 2qa4L1 LYS 37 HB3 0.29 0.04 0.17 -0.04 1.79 2.24 2qa4L1 LYS 37 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.32 2qa4L1 LYS 37 HG3 0.09 -0.01 0.03 -0.04 1.46 1.53 2qa4L1 LYS 37 HD2 0.08 0.01 0.00 -0.04 1.69 1.74 2qa4L1 LYS 37 HD3 0.04 0.08 0.01 -0.04 1.68 1.77 2qa4L1 LYS 37 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2qa4L1 LYS 37 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2qa4L1 HIS 38 H 0.03 0.09 0.19 -0.55 8.41 8.17 2qa4L1 HIS 38 HA 0.14 0.13 0.62 -0.75 4.63 4.76 2qa4L1 HIS 38 HB2 0.05 0.07 0.03 -0.04 3.26 3.37 2qa4L1 HIS 38 HB3 0.06 -0.02 0.12 -0.04 3.20 3.31 2qa4L1 HIS 38 HD2 0.02 0.10 0.00 -0.04 6.97 7.04 2qa4L1 HIS 38 HE1 0.01 -0.11 0.05 -0.04 7.75 7.65 2qa4L1 GLU 39 H -0.51 0.30 0.01 -0.55 8.60 7.86 2qa4L1 GLU 39 HA 0.01 0.14 0.80 -0.75 4.29 4.48 2qa4L1 GLU 39 HB2 -0.23 0.13 -0.02 -0.04 2.09 1.93 2qa4L1 GLU 39 HB3 0.03 0.03 0.15 -0.04 1.99 2.17 2qa4L1 GLU 39 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.30 2qa4L1 GLU 39 HG3 -0.04 -0.16 -0.02 -0.04 2.34 2.08 2qa4L1 PHE 40 H 0.04 0.19 -0.72 -0.55 8.34 7.31 2qa4L1 PHE 40 HA -0.16 0.49 0.27 -0.75 4.62 4.47 2qa4L1 PHE 40 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.02 2qa4L1 PHE 40 HB3 -0.14 0.02 -0.32 -0.04 3.06 2.58 2qa4L1 PHE 40 HD2 -0.15 0.22 -0.15 -0.04 7.28 7.15 2qa4L1 PHE 40 HE2 -0.17 -0.04 -0.03 -0.04 7.38 7.10 2qa4L1 PHE 40 HZ -0.21 -0.05 -0.02 -0.04 7.32 7.00 2qa4L1 HIS 41 H -0.62 0.01 -0.60 -0.55 8.41 6.65 2qa4L1 HIS 41 HA -0.30 -0.03 0.38 -0.75 4.63 3.92 2qa4L1 HIS 41 HB2 -0.22 0.05 0.00 -0.04 3.26 3.05 2qa4L1 HIS 41 HB3 -0.20 -0.03 -0.01 -0.04 3.20 2.91 2qa4L1 HIS 41 HD2 -0.38 0.20 0.10 -0.04 6.97 6.85 2qa4L1 HIS 41 HE1 -0.09 -0.03 0.00 -0.04 7.75 7.59 2qa4L1 ASN 42 H 0.04 0.08 0.16 -0.55 8.53 8.25 2qa4L1 ASN 42 HA -0.00 -0.05 0.30 -0.75 4.76 4.26 2qa4L1 ASN 42 HB2 -0.06 0.26 -0.01 -0.04 2.88 3.02 2qa4L1 ASN 42 HB3 -0.07 -0.05 0.16 -0.04 2.79 2.79 2qa4L1 ASN 42 HD21 -0.04 -0.04 -0.07 -0.04 7.03 6.84 2qa4L1 ASN 42 HD22 -0.04 0.08 -0.12 -0.04 7.74 7.62 2qa4L1 HIS 43 H 0.14 0.39 -0.46 -0.55 8.41 7.93 2qa4L1 HIS 43 HA 0.00 0.03 0.84 -0.75 4.63 4.75 2qa4L1 HIS 43 HB2 0.03 0.25 0.08 -0.04 3.26 3.58 2qa4L1 HIS 43 HB3 0.02 -0.03 -0.02 -0.04 3.20 3.13 2qa4L1 HIS 43 HD2 -0.00 -0.10 0.03 -0.04 6.97 6.84 2qa4L1 HIS 43 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.62 2qa4L1 GLU 44 H 0.05 0.07 0.11 -0.55 8.60 8.28 2qa4L1 GLU 44 HA 0.04 0.06 0.44 -0.75 4.29 4.08 2qa4L1 GLU 44 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2qa4L1 GLU 44 HB3 0.03 0.09 -0.04 -0.04 1.99 2.03 2qa4L1 GLU 44 HG2 0.01 0.00 0.02 -0.04 2.34 2.34 2qa4L1 GLU 44 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 2qa4L1 PRO 45 HA 0.03 -0.01 0.42 -0.51 4.44 4.37 2qa4L1 PRO 45 HB2 0.01 0.10 -0.01 -0.04 2.28 2.34 2qa4L1 PRO 45 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2qa4L1 PRO 45 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 2qa4L1 PRO 45 HG3 0.02 0.00 0.07 -0.04 2.03 2.08 2qa4L1 PRO 45 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 2qa4L1 PRO 45 HD3 0.04 0.14 0.19 -0.04 3.65 3.98 2qa4L1 LEU 46 H 0.01 0.04 0.16 -0.55 8.37 8.03 2qa4L1 LEU 46 HA 0.01 0.09 0.46 -0.75 4.35 4.15 2qa4L1 LEU 46 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.66 2qa4L1 LEU 46 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.61 2qa4L1 LEU 46 HG -0.01 0.07 0.05 -0.04 1.64 1.71 2qa4L1 LEU 46 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 2qa4L1 LEU 46 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 2qa4L1 GLY 47 H 0.01 0.09 0.16 -0.55 8.43 8.14 2qa4L1 GLY 47 HA2 0.00 -0.06 0.31 -0.51 4.01 3.75 2qa4L1 GLY 47 HA3 0.01 0.26 0.91 -0.51 4.01 4.68 2qa4L1 LYS 48 H 0.01 0.12 0.18 -0.55 8.42 8.17 2qa4L1 LYS 48 HA 0.02 0.16 0.77 -0.75 4.32 4.50 2qa4L1 LYS 48 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 2qa4L1 LYS 48 HB3 0.02 0.03 0.04 -0.04 1.79 1.84 2qa4L1 LYS 48 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 2qa4L1 LYS 48 HG3 0.01 -0.10 -0.10 -0.04 1.46 1.23 2qa4L1 LYS 48 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2qa4L1 LYS 48 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2qa4L1 LYS 48 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2qa4L1 LYS 48 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 2qa4L1 SER 49 H 0.02 0.18 0.05 -0.55 8.46 8.17 2qa4L1 SER 49 HA 0.03 0.10 0.88 -0.75 4.49 4.75 2qa4L1 SER 49 HB2 0.02 0.10 -0.25 -0.04 3.95 3.77 2qa4L1 SER 49 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 2qa4L1 GLY 50 H 0.06 0.12 0.08 -0.55 8.43 8.14 2qa4L1 GLY 50 HA2 0.14 0.01 0.31 -0.51 4.01 3.96 2qa4L1 GLY 50 HA3 0.10 0.08 0.54 -0.51 4.01 4.23 2qa4L1 PHE 51 H 0.16 0.27 0.25 -0.55 8.34 8.48 2qa4L1 PHE 51 HA 0.00 0.12 0.48 -0.75 4.62 4.47 2qa4L1 PHE 51 HB2 0.00 0.01 0.11 -0.04 3.15 3.23 2qa4L1 PHE 51 HB3 0.00 0.04 -0.20 -0.04 3.06 2.87 2qa4L1 PHE 51 HD2 0.00 -0.01 -0.13 -0.04 7.28 7.10 2qa4L1 PHE 51 HE2 0.00 0.00 -0.09 -0.04 7.38 7.25 2qa4L1 PHE 51 HZ 0.00 0.01 -0.06 -0.04 7.32 7.22 2qa4L1 LYS 52 H 0.08 0.27 0.15 -0.55 8.42 8.37 2qa4L1 LYS 52 HA -0.35 0.14 0.84 -0.75 4.32 4.21 2qa4L1 LYS 52 HB2 -0.03 -0.03 -0.01 -0.04 1.87 1.75 2qa4L1 LYS 52 HB3 -0.09 0.07 0.02 -0.04 1.79 1.75 2qa4L1 LYS 52 HG2 -0.09 0.10 -0.16 -0.04 1.46 1.27 2qa4L1 LYS 52 HG3 -0.03 -0.10 -0.36 -0.04 1.46 0.93 2qa4L1 LYS 52 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 2qa4L1 LYS 52 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 2qa4L1 LYS 52 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 2qa4L1 LYS 52 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2qa4L1 ARG 53 H -0.21 0.13 0.10 -0.55 8.46 7.93 2qa4L1 ARG 53 HA 0.07 0.12 0.63 -0.75 4.34 4.41 2qa4L1 ARG 53 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.85 2qa4L1 ARG 53 HB3 0.02 0.07 -0.00 -0.04 1.80 1.84 2qa4L1 ARG 53 HG2 0.18 0.02 -0.01 -0.04 1.67 1.82 2qa4L1 ARG 53 HG3 -0.14 -0.06 -0.05 -0.04 1.67 1.38 2qa4L1 ARG 53 HD2 0.10 -0.01 -0.02 -0.04 3.22 3.25 2qa4L1 ARG 53 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2qa4L1 PRO 54 HA 0.01 0.02 0.39 -0.51 4.44 4.35 2qa4L1 PRO 54 HB2 0.01 -0.07 -0.00 -0.04 2.28 2.18 2qa4L1 PRO 54 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 2qa4L1 PRO 54 HG2 0.03 0.00 0.05 -0.04 2.03 2.07 2qa4L1 PRO 54 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 2qa4L1 PRO 54 HD2 0.06 0.08 0.23 -0.04 3.68 4.01 2qa4L1 PRO 54 HD3 0.06 0.17 0.20 -0.04 3.65 4.03 2qa4L1 GLN 55 H 0.00 0.11 0.16 -0.55 8.47 8.19 2qa4L1 GLN 55 HA -0.01 0.14 0.43 -0.75 4.36 4.16 2qa4L1 GLN 55 HB2 -0.00 -0.07 0.19 -0.04 2.15 2.22 2qa4L1 GLN 55 HB3 -0.01 0.06 0.02 -0.04 2.02 2.06 2qa4L1 GLN 55 HG2 -0.01 0.04 0.07 -0.04 2.40 2.46 2qa4L1 GLN 55 HG3 -0.01 -0.02 0.10 -0.04 2.39 2.42 2qa4L1 GLN 55 HE21 -0.01 0.00 0.01 -0.04 6.97 6.94 2qa4L1 GLN 55 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 2qa4L1 LYS 56 H 0.00 0.05 -0.04 -0.55 8.42 7.88 2qa4L1 LYS 56 HA 0.00 0.17 0.41 -0.75 4.32 4.15 2qa4L1 LYS 56 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 2qa4L1 LYS 56 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 2qa4L1 LYS 56 HG2 0.01 -0.10 0.04 -0.04 1.46 1.36 2qa4L1 LYS 56 HG3 0.01 0.05 -0.10 -0.04 1.46 1.37 2qa4L1 LYS 56 HD2 0.01 0.04 0.00 -0.04 1.69 1.69 2qa4L1 LYS 56 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2qa4L1 LYS 56 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2qa4L1 LYS 56 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2qa4L1 VAL 57 H 0.01 0.17 -0.49 -0.55 8.24 7.38 2qa4L1 VAL 57 HA 0.01 0.15 0.58 -0.75 4.13 4.11 2qa4L1 VAL 57 HB 0.02 0.05 -0.04 -0.04 2.12 2.10 2qa4L1 VAL 57 HG13 0.02 -0.01 0.07 -0.04 0.97 1.01 2qa4L1 VAL 57 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.83 2qa4L1 GLN 58 H -0.00 0.39 -0.28 -0.55 8.47 8.04 2qa4L1 GLN 58 HA -0.00 -0.01 0.54 -0.75 4.36 4.14 2qa4L1 GLN 58 HB2 -0.01 0.15 0.15 -0.04 2.15 2.40 2qa4L1 GLN 58 HB3 -0.02 -0.09 -0.03 -0.04 2.02 1.83 2qa4L1 GLN 58 HG2 -0.03 -0.12 -0.04 -0.04 2.40 2.17 2qa4L1 GLN 58 HG3 -0.02 0.31 -0.05 -0.04 2.39 2.59 2qa4L1 GLN 58 HE21 -0.04 -0.15 -0.05 -0.04 6.97 6.69 2qa4L1 GLN 58 HE22 -0.03 0.85 -0.14 -0.04 7.69 8.33 2qa4L1 GLU 59 H 0.01 0.12 0.12 -0.55 8.60 8.30 2qa4L1 GLU 59 HA 0.01 0.21 0.94 -0.75 4.29 4.70 2qa4L1 GLU 59 HB2 0.06 -0.04 0.16 -0.04 2.09 2.23 2qa4L1 GLU 59 HB3 0.10 -0.03 -0.05 -0.04 1.99 1.97 2qa4L1 GLU 59 HG2 0.06 0.05 -0.11 -0.04 2.34 2.29 2qa4L1 GLU 59 HG3 0.04 0.12 -0.18 -0.04 2.34 2.27 2qa4L1 GLU 60 H -0.03 0.27 0.12 -0.55 8.60 8.41 2qa4L1 GLU 60 HA -0.08 0.08 0.63 -0.75 4.29 4.18 2qa4L1 GLU 60 HB2 -0.04 0.02 0.04 -0.04 2.09 2.07 2qa4L1 GLU 60 HB3 -0.06 0.02 0.18 -0.04 1.99 2.09 2qa4L1 GLU 60 HG2 -0.08 0.04 -0.25 -0.04 2.34 2.00 2qa4L1 GLU 60 HG3 -0.06 -0.00 -0.01 -0.04 2.34 2.23 2qa4L1 ALA 61 H -0.18 0.19 0.21 -0.55 8.40 8.08 2qa4L1 ALA 61 HA -0.44 0.07 0.86 -0.75 4.34 4.07 2qa4L1 ALA 61 HB3 -0.73 0.02 -0.04 -0.04 1.41 0.61 2qa4L1 ALA 62 H -0.23 0.45 0.22 -0.55 8.40 8.29 2qa4L1 ALA 62 HA -0.10 0.13 0.83 -0.75 4.34 4.44 2qa4L1 ALA 62 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 2qa4L1 THR 63 H -0.07 0.21 0.17 -0.55 8.28 8.05 2qa4L1 THR 63 HA -0.07 0.32 1.16 -0.75 4.39 5.06 2qa4L1 THR 63 HB -0.04 -0.06 -0.05 -0.04 4.32 4.13 2qa4L1 THR 63 HG23 -0.06 0.01 -0.30 -0.04 1.22 0.83 2qa4L1 ILE 64 H -0.05 0.48 0.37 -0.55 8.25 8.50 2qa4L1 ILE 64 HA -0.03 0.14 0.79 -0.75 4.18 4.32 2qa4L1 ILE 64 HB -0.03 0.08 -0.17 -0.04 1.89 1.72 2qa4L1 ILE 64 HG12 -0.02 0.08 -0.11 -0.04 1.49 1.40 2qa4L1 ILE 64 HG13 -0.02 -0.01 0.10 -0.04 1.21 1.24 2qa4L1 ILE 64 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 2qa4L1 ILE 64 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 2qa4L1 ASP 65 H -0.01 0.17 0.18 -0.55 8.40 8.19 2qa4L1 ASP 65 HA -0.00 0.29 0.81 -0.75 4.63 4.98 2qa4L1 ASP 65 HB2 -0.01 -0.02 0.19 -0.04 2.71 2.83 2qa4L1 ASP 65 HB3 -0.00 0.01 0.16 -0.04 2.70 2.82 2qa4L1 VAL 66 H 0.02 0.39 0.37 -0.55 8.24 8.46 2qa4L1 VAL 66 HA 0.02 0.07 0.32 -0.75 4.13 3.79 2qa4L1 VAL 66 HB 0.03 0.08 -0.04 -0.04 2.12 2.14 2qa4L1 VAL 66 HG13 0.06 0.05 -0.05 -0.04 0.97 1.00 2qa4L1 VAL 66 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.86 2qa4L1 ARG 67 H 0.00 0.08 -0.34 -0.55 8.46 7.65 2qa4L1 ARG 67 HA -0.01 0.19 0.58 -0.75 4.34 4.35 2qa4L1 ARG 67 HB2 -0.01 0.01 0.26 -0.04 1.90 2.13 2qa4L1 ARG 67 HB3 -0.00 -0.05 0.18 -0.04 1.80 1.89 2qa4L1 ARG 67 HG2 -0.01 0.03 -0.33 -0.04 1.67 1.32 2qa4L1 ARG 67 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.61 2qa4L1 ARG 67 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 2qa4L1 ARG 67 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2qa4L1 GLU 68 H -0.01 0.10 -0.02 -0.55 8.60 8.12 2qa4L1 GLU 68 HA -0.01 0.08 0.35 -0.75 4.29 3.96 2qa4L1 GLU 68 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.10 2qa4L1 GLU 68 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 2qa4L1 GLU 68 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.33 2qa4L1 GLU 68 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2qa4L1 ILE 69 H -0.00 0.18 -0.57 -0.55 8.25 7.30 2qa4L1 ILE 69 HA -0.01 0.10 0.39 -0.75 4.18 3.90 2qa4L1 ILE 69 HB 0.01 0.03 0.06 -0.04 1.89 1.94 2qa4L1 ILE 69 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.36 2qa4L1 ILE 69 HG13 -0.00 0.04 -0.15 -0.04 1.21 1.05 2qa4L1 ILE 69 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 2qa4L1 ILE 69 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2qa4L1 ASP 70 H -0.00 0.54 0.02 -0.55 8.40 8.41 2qa4L1 ASP 70 HA -0.01 0.04 0.32 -0.75 4.63 4.22 2qa4L1 ASP 70 HB2 0.00 0.07 0.24 -0.04 2.71 2.98 2qa4L1 ASP 70 HB3 -0.01 0.06 0.27 -0.04 2.70 2.98 2qa4L1 GLU 71 H -0.01 0.76 -0.03 -0.55 8.60 8.77 2qa4L1 GLU 71 HA -0.00 -0.00 0.31 -0.75 4.29 3.84 2qa4L1 GLU 71 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 2qa4L1 GLU 71 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 2qa4L1 GLU 71 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2qa4L1 GLU 71 HG3 -0.01 0.25 0.11 -0.04 2.34 2.64 2qa4L1 ASN 72 H -0.03 0.39 -0.74 -0.55 8.53 7.61 2qa4L1 ASN 72 HA -0.03 0.13 1.02 -0.75 4.76 5.13 2qa4L1 ASN 72 HB2 -0.02 0.14 0.05 -0.04 2.88 3.01 2qa4L1 ASN 72 HB3 -0.02 -0.09 0.12 -0.04 2.79 2.76 2qa4L1 ASN 72 HD21 -0.01 -0.12 -0.03 -0.04 7.03 6.83 2qa4L1 ASN 72 HD22 -0.01 0.13 0.03 -0.04 7.74 7.84 2qa4L1 VAL 73 H -0.11 0.51 -0.05 -0.55 8.24 8.05 2qa4L1 VAL 73 HA -0.17 0.08 0.33 -0.75 4.13 3.62 2qa4L1 VAL 73 HB -1.05 0.05 -0.02 -0.04 2.12 1.06 2qa4L1 VAL 73 HG13 -0.24 0.01 -0.01 -0.04 0.97 0.69 2qa4L1 VAL 73 HG23 -0.47 0.06 0.05 -0.04 0.95 0.55 2qa4L1 THR 74 H -0.14 0.11 -0.17 -0.55 8.28 7.53 2qa4L1 THR 74 HA -0.01 0.11 0.30 -0.75 4.39 4.03 2qa4L1 THR 74 HB 0.01 0.01 -0.00 -0.04 4.32 4.29 2qa4L1 THR 74 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 2qa4L1 LEU 75 H -0.03 0.07 -0.20 -0.55 8.37 7.67 2qa4L1 LEU 75 HA 0.00 0.01 0.33 -0.75 4.35 3.93 2qa4L1 LEU 75 HB2 -0.01 0.12 0.01 -0.04 1.64 1.72 2qa4L1 LEU 75 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.65 2qa4L1 LEU 75 HG -0.01 -0.01 0.08 -0.04 1.64 1.66 2qa4L1 LEU 75 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 2qa4L1 LEU 75 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.83 2qa4L1 LEU 76 H -0.03 0.39 -0.63 -0.55 8.37 7.55 2qa4L1 LEU 76 HA 0.00 -0.02 0.63 -0.75 4.35 4.20 2qa4L1 LEU 76 HB2 -0.02 0.21 0.22 -0.04 1.64 2.01 2qa4L1 LEU 76 HB3 0.01 -0.12 0.15 -0.04 1.64 1.63 2qa4L1 LEU 76 HG -0.03 0.36 0.02 -0.04 1.64 1.95 2qa4L1 LEU 76 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 2qa4L1 LEU 76 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 2qa4L1 ALA 77 H 0.02 0.43 -0.29 -0.55 8.40 8.01 2qa4L1 ALA 77 HA 0.05 0.15 0.45 -0.75 4.34 4.24 2qa4L1 ALA 77 HB3 0.02 -0.01 0.08 -0.04 1.41 1.47 2qa4L1 ALA 78 H 0.02 0.07 -0.23 -0.55 8.40 7.71 2qa4L1 ALA 78 HA 0.02 0.11 0.48 -0.75 4.34 4.20 2qa4L1 ALA 78 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2qa4L1 ASP 79 H 0.04 0.51 -0.62 -0.55 8.40 7.78 2qa4L1 ASP 79 HA 0.03 0.04 1.03 -0.75 4.63 4.98 2qa4L1 ASP 79 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 2qa4L1 ASP 79 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 2qa4L1 ASP 80 H 0.03 0.02 0.12 -0.55 8.40 8.03 2qa4L1 ASP 80 HA 0.03 -0.08 0.39 -0.75 4.63 4.21 2qa4L1 ASP 80 HB2 0.04 0.12 0.09 -0.04 2.71 2.92 2qa4L1 ASP 80 HB3 0.03 -0.00 -0.04 -0.04 2.70 2.65 2qa4L1 VAL 81 H -0.00 0.11 0.21 -0.55 8.24 8.01 2qa4L1 VAL 81 HA -0.07 0.19 0.94 -0.75 4.13 4.43 2qa4L1 VAL 81 HB -0.06 -0.07 0.05 -0.04 2.12 2.00 2qa4L1 VAL 81 HG13 -0.26 0.02 0.07 -0.04 0.97 0.75 2qa4L1 VAL 81 HG23 0.01 0.02 -0.09 -0.04 0.95 0.86 2qa4L1 ALA 82 H -0.23 0.36 0.24 -0.55 8.40 8.22 2qa4L1 ALA 82 HA -0.07 0.07 0.40 -0.75 4.34 3.98 2qa4L1 ALA 82 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 2qa4L1 GLU 83 H -0.05 0.13 0.07 -0.55 8.60 8.20 2qa4L1 GLU 83 HA -0.06 0.05 0.22 -0.75 4.29 3.75 2qa4L1 GLU 83 HB2 -0.02 0.04 0.09 -0.04 2.09 2.15 2qa4L1 GLU 83 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 2qa4L1 GLU 83 HG2 -0.02 -0.06 -0.00 -0.04 2.34 2.21 2qa4L1 GLU 83 HG3 -0.01 0.12 -0.11 -0.04 2.34 2.30 2qa4L1 PHE 89 HA -0.01 -0.13 0.31 -0.75 4.62 4.04 2qa4L1 PHE 89 HB2 0.00 -0.08 -0.03 -0.04 3.15 3.00 2qa4L1 PHE 89 HB3 -0.01 0.10 0.07 -0.04 3.06 3.18 2qa4L1 PHE 89 HD2 -0.04 0.15 0.07 -0.04 7.28 7.41 2qa4L1 PHE 89 HE2 -0.19 0.02 -0.03 -0.04 7.38 7.14 2qa4L1 PHE 89 HZ -0.20 -0.03 -0.04 -0.04 7.32 7.01 2qa4L1 ARG 90 H 0.17 0.66 0.09 -0.55 8.46 8.83 2qa4L1 ARG 90 HA 0.09 0.12 0.82 -0.75 4.34 4.61 2qa4L1 ARG 90 HB2 0.04 0.02 -0.31 -0.04 1.90 1.62 2qa4L1 ARG 90 HB3 0.04 -0.03 -0.18 -0.04 1.80 1.60 2qa4L1 ARG 90 HG2 0.04 -0.06 -0.28 -0.04 1.67 1.33 2qa4L1 ARG 90 HG3 0.04 0.02 -0.05 -0.04 1.67 1.65 2qa4L1 ARG 90 HD2 0.02 -0.00 -0.11 -0.04 3.22 3.09 2qa4L1 ARG 90 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.09 2qa4L1 VAL 91 H 0.08 0.61 0.25 -0.55 8.24 8.62 2qa4L1 VAL 91 HA 0.05 0.11 0.68 -0.75 4.13 4.22 2qa4L1 VAL 91 HB 0.06 0.21 -0.32 -0.04 2.12 2.03 2qa4L1 VAL 91 HG13 0.05 -0.04 -0.17 -0.04 0.97 0.77 2qa4L1 VAL 91 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.73 2qa4L1 ASP 92 H 0.04 0.26 0.09 -0.55 8.40 8.24 2qa4L1 ASP 92 HA 0.05 0.15 0.84 -0.75 4.63 4.91 2qa4L1 ASP 92 HB2 0.03 0.05 0.09 -0.04 2.71 2.84 2qa4L1 ASP 92 HB3 0.03 0.04 0.19 -0.04 2.70 2.92 2qa4L1 VAL 93 H 0.03 0.63 0.32 -0.55 8.24 8.66 2qa4L1 VAL 93 HA 0.00 0.09 0.36 -0.75 4.13 3.82 2qa4L1 VAL 93 HB -0.05 -0.04 0.12 -0.04 2.12 2.11 2qa4L1 VAL 93 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.81 2qa4L1 VAL 93 HG23 -0.00 0.05 -0.03 -0.04 0.95 0.93 2qa4L1 ARG 94 H 0.00 0.15 -0.21 -0.55 8.46 7.85 2qa4L1 ARG 94 HA -0.01 0.03 0.32 -0.75 4.34 3.93 2qa4L1 ARG 94 HB2 0.01 0.00 -0.02 -0.04 1.90 1.86 2qa4L1 ARG 94 HB3 0.01 0.10 0.10 -0.04 1.80 1.97 2qa4L1 ARG 94 HG2 0.01 0.02 0.09 -0.04 1.67 1.74 2qa4L1 ARG 94 HG3 0.00 -0.10 0.06 -0.04 1.67 1.59 2qa4L1 ARG 94 HD2 0.02 0.10 0.03 -0.04 3.22 3.32 2qa4L1 ARG 94 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 2qa4L1 ASP 95 H 0.01 0.31 -0.97 -0.55 8.40 7.19 2qa4L1 ASP 95 HA 0.00 0.18 0.84 -0.75 4.63 4.90 2qa4L1 ASP 95 HB2 0.01 0.11 0.05 -0.04 2.71 2.84 2qa4L1 ASP 95 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 2qa4L1 VAL 96 H -0.01 0.69 0.11 -0.55 8.24 8.48 2qa4L1 VAL 96 HA -0.00 0.24 0.98 -0.75 4.13 4.59 2qa4L1 VAL 96 HB -0.01 -0.06 0.11 -0.04 2.12 2.12 2qa4L1 VAL 96 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 2qa4L1 VAL 96 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 2qa4L1 VAL 97 H -0.02 0.19 0.10 -0.55 8.24 7.96 2qa4L1 VAL 97 HA -0.02 0.02 0.48 -0.75 4.13 3.86 2qa4L1 VAL 97 HB -0.03 -0.02 -0.04 -0.04 2.12 1.98 2qa4L1 VAL 97 HG13 -0.03 0.10 -0.12 -0.04 0.97 0.87 2qa4L1 VAL 97 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.82 2qa4L1 GLU 98 H -0.02 0.09 0.17 -0.55 8.60 8.30 2qa4L1 GLU 98 HA -0.01 0.09 0.40 -0.75 4.29 4.02 2qa4L1 GLU 98 HB2 -0.02 -0.00 -0.05 -0.04 2.09 1.98 2qa4L1 GLU 98 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.03 2qa4L1 GLU 98 HG2 -0.01 0.06 0.06 -0.04 2.34 2.41 2qa4L1 GLU 98 HG3 -0.01 -0.00 0.13 -0.04 2.34 2.41 2qa4L1 GLU 99 H -0.02 0.14 0.12 -0.55 8.60 8.30 2qa4L1 GLU 99 HA -0.02 -0.03 0.34 -0.75 4.29 3.82 2qa4L1 GLU 99 HB2 -0.03 0.20 0.05 -0.04 2.09 2.27 2qa4L1 GLU 99 HB3 -0.03 -0.03 0.10 -0.04 1.99 1.99 2qa4L1 GLU 99 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.20 2qa4L1 GLU 99 HG3 -0.02 -0.18 -0.55 -0.04 2.34 1.55 2qa4L1 ALA 100 H -0.02 0.25 -0.46 -0.55 8.40 7.62 2qa4L1 ALA 100 HA -0.03 0.08 0.38 -0.75 4.34 4.01 2qa4L1 ALA 100 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2qa4L1 ASP 101 H -0.02 -0.08 -0.80 -0.55 8.40 6.95 2qa4L1 ASP 101 HA -0.01 0.27 0.82 -0.75 4.63 4.95 2qa4L1 ASP 101 HB2 -0.01 -0.16 0.10 -0.04 2.71 2.60 2qa4L1 ASP 101 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.70 2qa4L1 ASP 102 H -0.02 0.02 0.04 -0.55 8.40 7.90 2qa4L1 ASP 102 HA -0.01 0.11 0.35 -0.75 4.63 4.33 2qa4L1 ASP 102 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 2qa4L1 ASP 102 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 2qa4L1 ALA 103 H -0.03 0.01 -0.83 -0.55 8.40 7.01 2qa4L1 ALA 103 HA -0.06 0.16 0.73 -0.75 4.34 4.42 2qa4L1 ALA 103 HB3 -0.09 -0.03 -0.05 -0.04 1.41 1.20 2qa4L1 ASP 104 H -0.06 0.39 0.23 -0.55 8.40 8.41 2qa4L1 ASP 104 HA 0.04 0.08 0.34 -0.75 4.63 4.33 2qa4L1 ASP 104 HB2 0.01 0.01 0.06 -0.04 2.71 2.74 2qa4L1 ASP 104 HB3 0.22 -0.03 -0.12 -0.04 2.70 2.73 2qa4L1 TYR 105 H -0.22 0.14 -0.17 -0.55 8.29 7.49 2qa4L1 TYR 105 HA -0.02 0.12 0.43 -0.75 4.56 4.34 2qa4L1 TYR 105 HB2 -0.03 -0.10 0.07 -0.04 3.06 2.96 2qa4L1 TYR 105 HB3 -0.01 0.23 -0.18 -0.04 2.98 2.98 2qa4L1 TYR 105 HD2 -0.03 0.07 -0.45 -0.04 7.15 6.71 2qa4L1 TYR 105 HE2 -0.02 -0.01 -0.21 -0.04 6.85 6.57 2qa4L1 VAL 106 H 0.10 0.09 0.18 -0.55 8.24 8.06 2qa4L1 VAL 106 HA -0.07 0.32 0.81 -0.75 4.13 4.44 2qa4L1 VAL 106 HB -0.02 -0.20 0.14 -0.04 2.12 2.01 2qa4L1 VAL 106 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.69 2qa4L1 VAL 106 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.91 2qa4L1 LYS 107 H -0.07 0.63 0.38 -0.55 8.42 8.81 2qa4L1 LYS 107 HA -0.12 0.20 0.95 -0.75 4.32 4.60 2qa4L1 LYS 107 HB2 0.16 0.04 -0.26 -0.04 1.87 1.78 2qa4L1 LYS 107 HB3 -0.02 -0.01 -0.10 -0.04 1.79 1.62 2qa4L1 LYS 107 HG2 -0.02 -0.05 -0.45 -0.04 1.46 0.91 2qa4L1 LYS 107 HG3 -0.00 0.03 -0.33 -0.04 1.46 1.12 2qa4L1 LYS 107 HD2 0.14 0.04 -0.20 -0.04 1.69 1.64 2qa4L1 LYS 107 HD3 0.04 -0.01 -0.21 -0.04 1.68 1.46 2qa4L1 LYS 107 HE2 0.03 -0.08 -0.21 -0.04 2.99 2.69 2qa4L1 LYS 107 HE3 0.06 0.01 -0.35 -0.04 2.99 2.67 2qa4L1 VAL 108 H -0.32 0.63 0.38 -0.55 8.24 8.39 2qa4L1 VAL 108 HA -0.08 0.27 1.03 -0.75 4.13 4.60 2qa4L1 VAL 108 HB -0.27 -0.06 0.15 -0.04 2.12 1.89 2qa4L1 VAL 108 HG13 0.07 0.00 -0.17 -0.04 0.97 0.83 2qa4L1 VAL 108 HG23 -0.24 0.01 -0.10 -0.04 0.95 0.57 2qa4L1 LEU 109 H -0.01 0.66 0.28 -0.55 8.37 8.75 2qa4L1 LEU 109 HA 0.03 0.07 0.89 -0.75 4.35 4.58 2qa4L1 LEU 109 HB2 -0.00 -0.02 -0.10 -0.04 1.64 1.47 2qa4L1 LEU 109 HB3 0.01 0.03 -0.09 -0.04 1.64 1.54 2qa4L1 LEU 109 HG -0.02 0.00 -0.26 -0.04 1.64 1.32 2qa4L1 LEU 109 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.76 2qa4L1 LEU 109 HD23 0.01 0.03 -0.13 -0.04 0.89 0.76 2qa4L1 GLY 110 H 0.04 0.10 0.07 -0.55 8.43 8.09 2qa4L1 GLY 110 HA2 0.04 0.11 0.52 -0.51 4.01 4.16 2qa4L1 GLY 110 HA3 0.04 -0.03 -0.03 -0.51 4.01 3.48 2qa4L1 ALA 111 H 0.01 0.14 0.16 -0.55 8.40 8.16 2qa4L1 ALA 111 HA 0.01 0.18 0.79 -0.75 4.34 4.56 2qa4L1 ALA 111 HB3 0.00 0.01 -0.09 -0.04 1.41 1.29 2qa4L1 GLY 112 H 0.00 0.22 0.14 -0.55 8.43 8.25 2qa4L1 GLY 112 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 2qa4L1 GLY 112 HA3 -0.00 0.12 0.92 -0.51 4.01 4.54 2qa4L1 GLN 113 H -0.01 0.17 0.15 -0.55 8.47 8.23 2qa4L1 GLN 113 HA -0.01 0.22 0.84 -0.75 4.36 4.66 2qa4L1 GLN 113 HB2 -0.03 -0.02 -0.02 -0.04 2.15 2.05 2qa4L1 GLN 113 HB3 -0.03 0.07 -0.03 -0.04 2.02 1.99 2qa4L1 GLN 113 HG2 -0.01 0.07 -0.06 -0.04 2.40 2.36 2qa4L1 GLN 113 HG3 -0.01 -0.10 -0.37 -0.04 2.39 1.87 2qa4L1 GLN 113 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.91 2qa4L1 GLN 113 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 2qa4L1 VAL 114 H -0.02 0.29 0.04 -0.55 8.24 8.00 2qa4L1 VAL 114 HA -0.03 0.11 0.84 -0.75 4.13 4.30 2qa4L1 VAL 114 HB 0.00 0.17 0.15 -0.04 2.12 2.40 2qa4L1 VAL 114 HG13 0.03 0.02 0.00 -0.04 0.97 0.97 2qa4L1 VAL 114 HG23 0.01 -0.03 -0.33 -0.04 0.95 0.56 2qa4L1 ARG 115 H -0.15 0.14 0.01 -0.55 8.46 7.91 2qa4L1 ARG 115 HA -0.13 0.21 0.73 -0.75 4.34 4.39 2qa4L1 ARG 115 HB2 -0.45 0.01 0.04 -0.04 1.90 1.46 2qa4L1 ARG 115 HB3 -0.29 0.04 0.17 -0.04 1.80 1.67 2qa4L1 ARG 115 HG2 -0.10 0.04 -0.08 -0.04 1.67 1.49 2qa4L1 ARG 115 HG3 -0.11 -0.14 -0.22 -0.04 1.67 1.17 2qa4L1 ARG 115 HD2 -0.10 0.01 -0.04 -0.04 3.22 3.04 2qa4L1 ARG 115 HD3 -0.10 0.04 -0.01 -0.04 3.22 3.11 2qa4L1 HIS 116 H -0.02 0.17 -0.28 -0.55 8.41 7.73 2qa4L1 HIS 116 HA 0.08 0.17 0.68 -0.75 4.63 4.80 2qa4L1 HIS 116 HB2 -0.02 -0.07 -0.16 -0.04 3.26 2.98 2qa4L1 HIS 116 HB3 0.21 0.10 0.05 -0.04 3.20 3.52 2qa4L1 HIS 116 HD2 -0.17 -0.02 -0.08 -0.04 6.97 6.65 2qa4L1 HIS 116 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 2qa4L1 GLU 117 H 0.24 0.15 0.14 -0.55 8.60 8.58 2qa4L1 GLU 117 HA 0.09 0.09 0.36 -0.75 4.29 4.08 2qa4L1 GLU 117 HB2 0.08 -0.02 0.00 -0.04 2.09 2.11 2qa4L1 GLU 117 HB3 0.06 0.24 0.08 -0.04 1.99 2.34 2qa4L1 GLU 117 HG2 0.10 -0.03 0.16 -0.04 2.34 2.53 2qa4L1 GLU 117 HG3 0.15 -0.06 0.30 -0.04 2.34 2.69 2qa4L1 LEU 118 H 0.08 0.15 0.11 -0.55 8.37 8.16 2qa4L1 LEU 118 HA 0.14 0.39 1.01 -0.75 4.35 5.13 2qa4L1 LEU 118 HB2 0.07 -0.07 0.02 -0.04 1.64 1.62 2qa4L1 LEU 118 HB3 0.08 -0.07 -0.19 -0.04 1.64 1.43 2qa4L1 LEU 118 HG 0.09 0.10 -0.30 -0.04 1.64 1.48 2qa4L1 LEU 118 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.78 2qa4L1 LEU 118 HD23 0.06 0.07 -0.27 -0.04 0.89 0.71 2qa4L1 THR 119 H 0.10 0.46 0.04 -0.55 8.28 8.32 2qa4L1 THR 119 HA 0.03 0.13 0.84 -0.75 4.39 4.64 2qa4L1 THR 119 HB 0.06 -0.12 0.38 -0.04 4.32 4.59 2qa4L1 THR 119 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.09 2qa4L1 LEU 120 H 0.05 0.56 0.11 -0.55 8.37 8.54 2qa4L1 LEU 120 HA 0.12 0.25 0.97 -0.75 4.35 4.93 2qa4L1 LEU 120 HB2 0.25 -0.04 0.06 -0.04 1.64 1.87 2qa4L1 LEU 120 HB3 0.32 -0.06 -0.09 -0.04 1.64 1.77 2qa4L1 LEU 120 HG 0.10 0.04 -0.25 -0.04 1.64 1.49 2qa4L1 LEU 120 HD13 0.17 -0.02 -0.12 -0.04 0.93 0.92 2qa4L1 LEU 120 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 2qa4L1 ILE 121 H 0.12 0.67 0.39 -0.55 8.25 8.89 2qa4L1 ILE 121 HA 0.20 0.39 1.03 -0.75 4.18 5.04 2qa4L1 ILE 121 HB 0.07 -0.12 0.16 -0.04 1.89 1.96 2qa4L1 ILE 121 HG12 0.07 0.07 -0.19 -0.04 1.49 1.40 2qa4L1 ILE 121 HG13 0.07 0.05 -0.35 -0.04 1.21 0.94 2qa4L1 ILE 121 HG23 0.06 -0.00 -0.09 -0.04 0.93 0.87 2qa4L1 ILE 121 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 2qa4L1 ALA 122 H 0.30 0.56 0.27 -0.55 8.40 8.99 2qa4L1 ALA 122 HA -0.03 0.06 0.66 -0.75 4.34 4.27 2qa4L1 ALA 122 HB3 -0.59 0.01 -0.06 -0.04 1.41 0.73 2qa4L1 ASP 123 H -0.08 0.28 0.22 -0.55 8.40 8.27 2qa4L1 ASP 123 HA 0.02 -0.03 0.83 -0.75 4.63 4.69 2qa4L1 ASP 123 HB2 0.11 0.33 0.26 -0.04 2.71 3.38 2qa4L1 ASP 123 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 2qa4L1 ASP 124 H -0.24 0.11 0.11 -0.55 8.40 7.83 2qa4L1 ASP 124 HA 0.12 0.08 0.42 -0.75 4.63 4.50 2qa4L1 ASP 124 HB2 -0.08 0.22 -0.05 -0.04 2.71 2.76 2qa4L1 ASP 124 HB3 0.06 -0.05 -0.11 -0.04 2.70 2.56 2qa4L1 PHE 125 H 0.30 0.31 0.20 -0.55 8.34 8.60 2qa4L1 PHE 125 HA 0.03 0.20 0.98 -0.75 4.62 5.07 2qa4L1 PHE 125 HB2 0.01 0.08 -0.01 -0.04 3.15 3.20 2qa4L1 PHE 125 HB3 0.02 -0.11 0.11 -0.04 3.06 3.03 2qa4L1 PHE 125 HD2 0.01 -0.02 -0.17 -0.04 7.28 7.06 2qa4L1 PHE 125 HE2 0.02 0.07 -0.26 -0.04 7.38 7.16 2qa4L1 PHE 125 HZ 0.02 0.08 -0.31 -0.04 7.32 7.06 2qa4L1 SER 126 H 0.16 0.12 0.23 -0.55 8.46 8.42 2qa4L1 SER 126 HA 0.08 0.28 0.73 -0.75 4.49 4.83 2qa4L1 SER 126 HB2 0.05 -0.03 0.26 -0.04 3.95 4.18 2qa4L1 SER 126 HB3 0.05 0.16 0.14 -0.04 3.93 4.24 2qa4L1 GLU 127 H 0.04 0.20 0.20 -0.55 8.60 8.50 2qa4L1 GLU 127 HA 0.03 0.19 0.62 -0.75 4.29 4.38 2qa4L1 GLU 127 HB2 0.02 -0.03 0.18 -0.04 2.09 2.22 2qa4L1 GLU 127 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 2qa4L1 GLU 127 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 2qa4L1 GLU 127 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 2qa4L1 GLY 128 H 0.03 0.07 0.06 -0.55 8.43 8.06 2qa4L1 GLY 128 HA2 0.02 0.14 0.36 -0.51 4.01 4.03 2qa4L1 GLY 128 HA3 0.03 0.12 0.32 -0.51 4.01 3.96 2qa4L1 ALA 129 H 0.07 -0.07 -0.48 -0.55 8.40 7.38 2qa4L1 ALA 129 HA 0.08 0.04 0.24 -0.75 4.34 3.95 2qa4L1 ALA 129 HB3 0.21 0.05 -0.02 -0.04 1.41 1.61 2qa4L1 ARG 130 H 0.06 0.33 -0.16 -0.55 8.46 8.14 2qa4L1 ARG 130 HA -0.07 0.01 0.23 -0.75 4.34 3.75 2qa4L1 ARG 130 HB2 -0.01 0.08 0.19 -0.04 1.90 2.12 2qa4L1 ARG 130 HB3 -0.05 0.04 0.02 -0.04 1.80 1.76 2qa4L1 ARG 130 HG2 -0.19 -0.00 0.01 -0.04 1.67 1.45 2qa4L1 ARG 130 HG3 -0.06 -0.09 0.03 -0.04 1.67 1.50 2qa4L1 ARG 130 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 2qa4L1 ARG 130 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 2qa4L1 GLU 131 H 0.01 0.49 -0.08 -0.55 8.60 8.46 2qa4L1 GLU 131 HA -0.01 0.03 0.31 -0.75 4.29 3.87 2qa4L1 GLU 131 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2qa4L1 GLU 131 HB3 0.00 0.01 -0.01 -0.04 1.99 1.95 2qa4L1 GLU 131 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 2qa4L1 GLU 131 HG3 0.00 0.13 0.11 -0.04 2.34 2.54 2qa4L1 LYS 132 H 0.02 0.45 -0.10 -0.55 8.42 8.23 2qa4L1 LYS 132 HA 0.01 0.03 0.37 -0.75 4.32 3.97 2qa4L1 LYS 132 HB2 0.02 0.11 0.09 -0.04 1.87 2.05 2qa4L1 LYS 132 HB3 0.01 -0.07 -0.05 -0.04 1.79 1.65 2qa4L1 LYS 132 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 2qa4L1 LYS 132 HG3 0.01 0.06 0.09 -0.04 1.46 1.58 2qa4L1 LYS 132 HD2 0.02 -0.17 -0.23 -0.04 1.69 1.26 2qa4L1 LYS 132 HD3 0.01 0.06 -0.13 -0.04 1.68 1.58 2qa4L1 LYS 132 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2qa4L1 LYS 132 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2qa4L1 VAL 133 H 0.01 0.45 -0.27 -0.55 8.24 7.88 2qa4L1 VAL 133 HA 0.02 0.10 0.56 -0.75 4.13 4.06 2qa4L1 VAL 133 HB -0.01 0.09 -0.04 -0.04 2.12 2.13 2qa4L1 VAL 133 HG13 0.03 -0.04 -0.12 -0.04 0.97 0.80 2qa4L1 VAL 133 HG23 0.06 0.04 -0.07 -0.04 0.95 0.93 2qa4L1 GLU 134 H -0.01 0.58 0.08 -0.55 8.60 8.71 2qa4L1 GLU 134 HA -0.01 0.28 0.72 -0.75 4.29 4.52 2qa4L1 GLU 134 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 2qa4L1 GLU 134 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.01 2qa4L1 GLU 134 HG2 -0.04 0.17 0.15 -0.04 2.34 2.58 2qa4L1 GLU 134 HG3 -0.05 -0.00 0.03 -0.04 2.34 2.28 2qa4L1 GLY 135 H 0.00 0.37 -0.34 -0.55 8.43 7.91 2qa4L1 GLY 135 HA2 0.00 0.07 0.55 -0.51 4.01 4.12 2qa4L1 GLY 135 HA3 0.00 0.04 0.27 -0.51 4.01 3.81 2qa4L1 ALA 136 H 0.01 0.21 -0.42 -0.55 8.40 7.66 2qa4L1 ALA 136 HA 0.01 0.12 0.72 -0.75 4.34 4.44 2qa4L1 ALA 136 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 2qa4L1 GLY 137 H 0.01 0.12 -0.62 -0.55 8.43 7.40 2qa4L1 GLY 137 HA2 0.01 0.06 0.29 -0.51 4.01 3.87 2qa4L1 GLY 137 HA3 0.02 0.06 0.54 -0.51 4.01 4.13 2qa4L1 GLY 138 H 0.01 0.20 0.35 -0.55 8.43 8.44 2qa4L1 GLY 138 HA2 0.03 0.16 0.81 -0.51 4.01 4.50 2qa4L1 GLY 138 HA3 0.03 -0.05 0.35 -0.51 4.01 3.83 2qa4L1 SER 139 H 0.01 0.45 0.27 -0.55 8.46 8.65 2qa4L1 SER 139 HA -0.04 0.16 0.98 -0.75 4.49 4.84 2qa4L1 SER 139 HB2 -0.03 -0.01 0.01 -0.04 3.95 3.87 2qa4L1 SER 139 HB3 -0.01 0.05 -0.10 -0.04 3.93 3.82 2qa4L1 VAL 140 H -0.12 0.21 0.14 -0.55 8.24 7.92 2qa4L1 VAL 140 HA -0.27 0.16 0.93 -0.75 4.13 4.20 2qa4L1 VAL 140 HB -0.30 0.01 0.14 -0.04 2.12 1.92 2qa4L1 VAL 140 HG13 -1.38 -0.02 -0.20 -0.04 0.97 -0.67 2qa4L1 VAL 140 HG23 -0.27 -0.01 -0.16 -0.04 0.95 0.47 2qa4L1 GLU 141 H -0.06 0.79 0.27 -0.55 8.60 9.05 2qa4L1 GLU 141 HA -0.04 0.16 1.07 -0.75 4.29 4.73 2qa4L1 GLU 141 HB2 0.04 0.04 0.01 -0.04 2.09 2.14 2qa4L1 GLU 141 HB3 0.03 0.01 -0.10 -0.04 1.99 1.90 2qa4L1 GLU 141 HG2 -0.01 0.05 -0.10 -0.04 2.34 2.24 2qa4L1 GLU 141 HG3 -0.01 -0.05 -0.38 -0.04 2.34 1.86 2qa4L1 LEU 142 H 0.02 0.19 0.12 -0.55 8.37 8.15 2qa4L1 LEU 142 HA 0.25 0.08 0.63 -0.75 4.35 4.55 2qa4L1 LEU 142 HB2 0.05 -0.04 0.07 -0.04 1.64 1.68 2qa4L1 LEU 142 HB3 0.04 0.05 0.07 -0.04 1.64 1.76 2qa4L1 LEU 142 HG 0.07 0.04 0.01 -0.04 1.64 1.71 2qa4L1 LEU 142 HD13 0.25 -0.00 -0.13 -0.04 0.93 1.00 2qa4L1 LEU 142 HD23 0.04 0.01 0.05 -0.04 0.89 0.94 2qa4L1 THR 143 H 0.10 0.49 0.39 -0.55 8.28 8.72 2qa4L1 THR 143 HA 0.04 0.11 0.41 -0.75 4.39 4.20 2qa4L1 THR 143 HB 0.03 -0.06 0.15 -0.04 4.32 4.41 2qa4L1 THR 143 HG23 0.02 -0.08 0.12 -0.04 1.22 1.24 2qa4L1 ASP 144 H 0.02 0.17 0.18 -0.55 8.40 8.22 2qa4L1 ASP 144 HA 0.01 0.18 0.50 -0.75 4.63 4.56 2qa4L1 ASP 144 HB2 0.01 -0.00 0.08 -0.04 2.71 2.76 2qa4L1 ASP 144 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 2qa4L1 LEU 145 H 0.01 0.01 -0.18 -0.55 8.37 7.65 2qa4L1 LEU 145 HA -0.01 0.17 0.51 -0.75 4.35 4.26 2qa4L1 LEU 145 HB2 0.01 -0.05 0.12 -0.04 1.64 1.69 2qa4L1 LEU 145 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 2qa4L1 LEU 145 HG 0.00 0.02 0.09 -0.04 1.64 1.71 2qa4L1 LEU 145 HD13 0.05 0.01 0.10 -0.04 0.93 1.04 2qa4L1 LEU 145 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 2qa4L1 GLY 146 H -0.00 0.06 -0.49 -0.55 8.43 7.45 2qa4L1 GLY 146 HA2 -0.07 0.10 0.42 -0.51 4.01 3.95 2qa4L1 GLY 146 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 2qa4L1 GLU 147 H -0.01 0.30 -0.99 -0.55 8.60 7.35 2qa4L1 GLU 147 HA -0.01 0.08 0.59 -0.75 4.29 4.19 2qa4L1 GLU 147 HB2 -0.01 0.22 0.15 -0.04 2.09 2.41 2qa4L1 GLU 147 HB3 -0.00 -0.04 0.20 -0.04 1.99 2.10 2qa4L1 GLU 147 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2qa4L1 GLU 147 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2qa4L1 GLU 148 H -0.04 0.28 -0.80 -0.55 8.60 7.51 2qa4L1 GLU 148 HA -0.02 0.18 0.77 -0.75 4.29 4.47 2qa4L1 GLU 148 HB2 -0.07 0.02 -0.02 -0.04 2.09 1.98 2qa4L1 GLU 148 HB3 -0.04 -0.06 0.15 -0.04 1.99 2.00 2qa4L1 GLU 148 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.21 2qa4L1 GLU 148 HG3 -0.04 0.12 -0.25 -0.04 2.34 2.12 2qa4L1 ARG 149 H -0.02 0.22 -0.02 -0.55 8.46 8.09 2qa4L1 ARG 149 HA -0.02 0.09 0.66 -0.75 4.34 4.32 2qa4L1 ARG 149 HB2 -0.00 0.07 0.24 -0.04 1.90 2.17 2qa4L1 ARG 149 HB3 -0.00 -0.01 0.15 -0.04 1.80 1.89 2qa4L1 ARG 149 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 2qa4L1 ARG 149 HG3 -0.01 0.13 0.12 -0.04 1.67 1.87 2qa4L1 ARG 149 HD2 0.02 -0.01 0.07 -0.04 3.22 3.27 2qa4L1 ARG 149 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 2qa4L1 GLN 150 H -0.01 0.35 0.07 -0.55 8.47 8.34 2qa4L1 GLN 150 HA -0.00 0.04 0.16 -0.75 4.36 3.80 2qa4L1 GLN 150 HB2 -0.00 0.33 -0.10 -0.04 2.15 2.33 2qa4L1 GLN 150 HB3 -0.00 -0.01 -0.15 -0.04 2.02 1.82 2qa4L1 GLN 150 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 2qa4L1 GLN 150 HG3 -0.00 -0.02 0.08 -0.04 2.39 2.41 2qa4L1 GLN 150 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 2qa4L1 GLN 150 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.68