============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 2 0.900 42.617 92.553 -82.997 -99.200 -91.000 TYR 4 0.840 45.750 92.153 -78.893 -99.200 -91.000 TYR 17 0.840 48.806 88.772 -63.413 -99.200 -91.000 PHE 30 1.000 51.459 78.250 -50.390 -99.200 -91.000 PHE 41 1.000 60.162 68.656 -42.818 -99.200 -91.000 PHE 47 1.000 50.491 73.945 -40.887 -99.200 -91.000 TYR 62 0.840 62.899 81.877 -52.768 -99.200 -91.000 PHE 67 1.000 59.562 82.969 -61.727 -99.200 -91.000 HIS 76 0.900 75.504 88.496 -68.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kwqE1 PRO 38 HA -0.00 -0.09 0.16 -0.51 4.44 4.00 3kwqE1 PRO 38 HB2 -0.04 -0.03 -0.05 -0.04 2.28 2.13 3kwqE1 PRO 38 HB3 -0.02 -0.00 0.00 -0.04 2.02 1.96 3kwqE1 PRO 38 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.05 3kwqE1 PRO 38 HG3 -0.02 0.00 0.03 -0.04 2.03 2.00 3kwqE1 PRO 38 HD2 -0.01 -0.00 0.02 -0.04 3.68 3.65 3kwqE1 PRO 38 HD3 -0.01 -0.00 0.02 -0.04 3.65 3.62 3kwqE1 HIS 39 H 0.05 0.22 -0.02 -0.55 8.41 8.11 3kwqE1 HIS 39 HA -0.11 0.19 0.83 -0.75 4.63 4.79 3kwqE1 HIS 39 HB2 -0.08 0.03 0.05 -0.04 3.26 3.22 3kwqE1 HIS 39 HB3 -0.09 -0.02 0.20 -0.04 3.20 3.25 3kwqE1 HIS 39 HD2 -0.10 0.02 -0.00 -0.04 6.97 6.85 3kwqE1 HIS 39 HE1 -0.93 -0.03 -0.10 -0.04 7.75 6.64 3kwqE1 ARG 40 H -0.26 0.34 -0.13 -0.55 8.46 7.85 3kwqE1 ARG 40 HA -0.06 0.11 0.77 -0.75 4.34 4.41 3kwqE1 ARG 40 HB2 -0.02 0.02 -0.09 -0.04 1.90 1.78 3kwqE1 ARG 40 HB3 -0.06 -0.01 -0.07 -0.04 1.80 1.63 3kwqE1 ARG 40 HG2 -0.01 0.03 -0.40 -0.04 1.67 1.25 3kwqE1 ARG 40 HG3 0.02 -0.00 -0.07 -0.04 1.67 1.58 3kwqE1 ARG 40 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.09 3kwqE1 ARG 40 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.13 3kwqE1 TYR 41 H 0.04 0.12 0.07 -0.55 8.29 7.96 3kwqE1 TYR 41 HA -0.07 0.06 0.45 -0.75 4.56 4.25 3kwqE1 TYR 41 HB2 0.01 -0.03 0.07 -0.04 3.06 3.07 3kwqE1 TYR 41 HB3 -0.01 0.00 -0.02 -0.04 2.98 2.91 3kwqE1 TYR 41 HD2 0.03 -0.00 0.01 -0.04 7.15 7.14 3kwqE1 TYR 41 HE2 0.08 0.03 -0.03 -0.04 6.85 6.89 3kwqE1 ARG 42 H 0.07 0.09 0.18 -0.55 8.46 8.25 3kwqE1 ARG 42 HA 0.02 0.17 0.46 -0.75 4.34 4.23 3kwqE1 ARG 42 HB2 0.03 -0.09 0.06 -0.04 1.90 1.86 3kwqE1 ARG 42 HB3 0.01 0.10 0.03 -0.04 1.80 1.90 3kwqE1 ARG 42 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 3kwqE1 ARG 42 HG3 -0.02 0.01 0.09 -0.04 1.67 1.71 3kwqE1 ARG 42 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 3kwqE1 ARG 42 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.18 3kwqE1 PRO 43 HA 0.02 -0.09 0.53 -0.51 4.44 4.38 3kwqE1 PRO 43 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 3kwqE1 PRO 43 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 3kwqE1 PRO 43 HG2 0.01 0.04 0.19 -0.04 2.03 2.23 3kwqE1 PRO 43 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 3kwqE1 PRO 43 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 3kwqE1 PRO 43 HD3 0.01 0.18 0.21 -0.04 3.65 4.02 3kwqE1 GLY 44 H 0.00 -0.06 0.28 -0.55 8.43 8.11 3kwqE1 GLY 44 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 3kwqE1 GLY 44 HA3 -0.00 0.33 0.83 -0.51 4.01 4.66 3kwqE1 THR 45 H 0.01 0.48 0.13 -0.55 8.28 8.35 3kwqE1 THR 45 HA -0.03 0.19 0.70 -0.75 4.39 4.50 3kwqE1 THR 45 HB 0.06 0.15 0.10 -0.04 4.32 4.58 3kwqE1 THR 45 HG23 -0.04 0.00 -0.06 -0.04 1.22 1.09 3kwqE1 VAL 46 H -0.03 0.01 0.10 -0.55 8.24 7.77 3kwqE1 VAL 46 HA -0.17 0.22 0.64 -0.75 4.13 4.08 3kwqE1 VAL 46 HB -0.03 -0.02 0.01 -0.04 2.12 2.04 3kwqE1 VAL 46 HG13 -0.07 0.03 0.01 -0.04 0.97 0.89 3kwqE1 VAL 46 HG23 -0.04 0.02 0.00 -0.04 0.95 0.90 3kwqE1 ALA 47 H -0.03 -0.09 -0.22 -0.55 8.40 7.51 3kwqE1 ALA 47 HA -0.03 0.12 0.40 -0.75 4.34 4.08 3kwqE1 ALA 47 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 3kwqE1 LEU 48 H -0.04 0.40 -0.11 -0.55 8.37 8.08 3kwqE1 LEU 48 HA -0.03 0.02 0.35 -0.75 4.35 3.94 3kwqE1 LEU 48 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 3kwqE1 LEU 48 HB3 -0.03 0.01 0.06 -0.04 1.64 1.64 3kwqE1 LEU 48 HG -0.02 0.18 0.21 -0.04 1.64 1.96 3kwqE1 LEU 48 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 3kwqE1 LEU 48 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 3kwqE1 ARG 49 H -0.08 0.11 -0.86 -0.55 8.46 7.07 3kwqE1 ARG 49 HA -0.09 0.04 0.38 -0.75 4.34 3.92 3kwqE1 ARG 49 HB2 -0.14 0.17 0.18 -0.04 1.90 2.06 3kwqE1 ARG 49 HB3 -0.13 0.08 0.06 -0.04 1.80 1.77 3kwqE1 ARG 49 HG2 -0.11 -0.02 0.07 -0.04 1.67 1.57 3kwqE1 ARG 49 HG3 -0.13 -0.00 0.04 -0.04 1.67 1.54 3kwqE1 ARG 49 HD2 -0.13 -0.00 -0.05 -0.04 3.22 3.00 3kwqE1 ARG 49 HD3 -0.12 -0.01 -0.00 -0.04 3.22 3.05 3kwqE1 GLU 50 H -0.09 0.45 -0.10 -0.55 8.60 8.32 3kwqE1 GLU 50 HA -0.27 0.02 0.50 -0.75 4.29 3.78 3kwqE1 GLU 50 HB2 -0.02 0.06 0.20 -0.04 2.09 2.28 3kwqE1 GLU 50 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 3kwqE1 GLU 50 HG2 -0.11 -0.03 0.03 -0.04 2.34 2.18 3kwqE1 GLU 50 HG3 -0.08 0.23 0.11 -0.04 2.34 2.56 3kwqE1 ILE 51 H -0.04 0.59 -0.03 -0.55 8.25 8.22 3kwqE1 ILE 51 HA 0.03 0.01 0.35 -0.75 4.18 3.81 3kwqE1 ILE 51 HB -0.02 0.05 0.17 -0.04 1.89 2.05 3kwqE1 ILE 51 HG12 -0.01 -0.01 0.00 -0.04 1.49 1.43 3kwqE1 ILE 51 HG13 -0.02 0.05 -0.11 -0.04 1.21 1.09 3kwqE1 ILE 51 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 3kwqE1 ILE 51 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 3kwqE1 ARG 52 H -0.05 0.50 -0.08 -0.55 8.46 8.28 3kwqE1 ARG 52 HA -0.02 -0.01 0.30 -0.75 4.34 3.86 3kwqE1 ARG 52 HB2 -0.06 0.10 0.12 -0.04 1.90 2.01 3kwqE1 ARG 52 HB3 -0.04 -0.03 0.02 -0.04 1.80 1.70 3kwqE1 ARG 52 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.60 3kwqE1 ARG 52 HG3 -0.04 0.21 0.15 -0.04 1.67 1.95 3kwqE1 ARG 52 HD2 -0.04 0.00 0.00 -0.04 3.22 3.14 3kwqE1 ARG 52 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.13 3kwqE1 ARG 53 H -0.14 0.41 -0.33 -0.55 8.46 7.86 3kwqE1 ARG 53 HA -0.11 -0.02 0.34 -0.75 4.34 3.80 3kwqE1 ARG 53 HB2 -0.23 0.01 0.14 -0.04 1.90 1.78 3kwqE1 ARG 53 HB3 -0.45 0.05 0.26 -0.04 1.80 1.61 3kwqE1 ARG 53 HG2 -0.59 0.03 -0.47 -0.04 1.67 0.60 3kwqE1 ARG 53 HG3 -0.22 -0.05 -0.03 -0.04 1.67 1.33 3kwqE1 ARG 53 HD2 -0.27 -0.02 -0.02 -0.04 3.22 2.87 3kwqE1 ARG 53 HD3 -0.75 -0.02 -0.01 -0.04 3.22 2.40 3kwqE1 TYR 54 H -0.13 0.76 0.06 -0.55 8.29 8.43 3kwqE1 TYR 54 HA -0.02 0.01 0.58 -0.75 4.56 4.38 3kwqE1 TYR 54 HB2 -0.03 0.10 0.12 -0.04 3.06 3.21 3kwqE1 TYR 54 HB3 -0.02 -0.02 0.04 -0.04 2.98 2.93 3kwqE1 TYR 54 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.04 3kwqE1 TYR 54 HE2 -0.02 -0.04 -0.04 -0.04 6.85 6.71 3kwqE1 GLN 55 H 0.05 0.56 -0.12 -0.55 8.47 8.41 3kwqE1 GLN 55 HA 0.05 0.07 0.50 -0.75 4.36 4.22 3kwqE1 GLN 55 HB2 0.01 0.07 0.03 -0.04 2.15 2.22 3kwqE1 GLN 55 HB3 0.02 -0.07 0.09 -0.04 2.02 2.02 3kwqE1 GLN 55 HG2 0.04 -0.06 -0.01 -0.04 2.40 2.33 3kwqE1 GLN 55 HG3 0.03 0.32 0.02 -0.04 2.39 2.72 3kwqE1 GLN 55 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 3kwqE1 GLN 55 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3kwqE1 GLU 56 H 0.02 0.26 -0.50 -0.55 8.60 7.83 3kwqE1 GLU 56 HA 0.01 0.07 0.61 -0.75 4.29 4.23 3kwqE1 GLU 56 HB2 -0.01 0.18 0.13 -0.04 2.09 2.34 3kwqE1 GLU 56 HB3 -0.01 -0.12 0.08 -0.04 1.99 1.90 3kwqE1 GLU 56 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.20 3kwqE1 GLU 56 HG3 -0.02 0.40 0.08 -0.04 2.34 2.77 3kwqE1 SER 57 H 0.06 0.26 -0.26 -0.55 8.46 7.97 3kwqE1 SER 57 HA 0.02 0.16 0.98 -0.75 4.49 4.91 3kwqE1 SER 57 HB2 0.04 -0.26 0.14 -0.04 3.95 3.83 3kwqE1 SER 57 HB3 0.04 0.02 -0.01 -0.04 3.93 3.93 3kwqE1 THR 58 H 0.02 -0.05 0.18 -0.55 8.28 7.88 3kwqE1 THR 58 HA 0.01 0.30 0.92 -0.75 4.39 4.86 3kwqE1 THR 58 HB 0.00 -0.03 -0.04 -0.04 4.32 4.21 3kwqE1 THR 58 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 3kwqE1 GLU 59 H 0.01 -0.06 0.12 -0.55 8.60 8.13 3kwqE1 GLU 59 HA -0.01 -0.04 0.37 -0.75 4.29 3.86 3kwqE1 GLU 59 HB2 0.00 -0.02 0.11 -0.04 2.09 2.13 3kwqE1 GLU 59 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 3kwqE1 GLU 59 HG2 -0.01 0.17 -0.55 -0.04 2.34 1.91 3kwqE1 GLU 59 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 3kwqE1 LEU 60 H -0.03 0.01 0.17 -0.55 8.37 7.97 3kwqE1 LEU 60 HA -0.07 0.13 0.49 -0.75 4.35 4.15 3kwqE1 LEU 60 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.63 3kwqE1 LEU 60 HB3 -0.11 -0.07 0.05 -0.04 1.64 1.47 3kwqE1 LEU 60 HG -0.04 -0.03 0.13 -0.04 1.64 1.66 3kwqE1 LEU 60 HD13 -0.07 -0.01 0.06 -0.04 0.93 0.87 3kwqE1 LEU 60 HD23 -0.07 0.03 0.01 -0.04 0.89 0.82 3kwqE1 LEU 61 H -0.10 0.12 0.15 -0.55 8.37 8.00 3kwqE1 LEU 61 HA -0.11 0.22 0.67 -0.75 4.35 4.37 3kwqE1 LEU 61 HB2 -0.11 -0.03 0.04 -0.04 1.64 1.50 3kwqE1 LEU 61 HB3 -0.19 -0.01 0.11 -0.04 1.64 1.50 3kwqE1 LEU 61 HG -0.11 0.04 0.03 -0.04 1.64 1.55 3kwqE1 LEU 61 HD13 -0.28 0.01 -0.02 -0.04 0.93 0.60 3kwqE1 LEU 61 HD23 -0.19 0.01 -0.39 -0.04 0.89 0.27 3kwqE1 ILE 62 H -0.11 0.06 -0.19 -0.55 8.25 7.46 3kwqE1 ILE 62 HA -0.03 0.20 0.94 -0.75 4.18 4.53 3kwqE1 ILE 62 HB -0.20 -0.05 0.03 -0.04 1.89 1.63 3kwqE1 ILE 62 HG12 -0.04 0.09 -0.26 -0.04 1.49 1.24 3kwqE1 ILE 62 HG13 -0.12 -0.07 -0.07 -0.04 1.21 0.90 3kwqE1 ILE 62 HG23 0.10 0.05 -0.15 -0.04 0.93 0.89 3kwqE1 ILE 62 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 3kwqE1 ARG 63 H 0.00 0.18 0.09 -0.55 8.46 8.18 3kwqE1 ARG 63 HA 0.00 0.02 0.36 -0.75 4.34 3.98 3kwqE1 ARG 63 HB2 0.03 -0.02 0.11 -0.04 1.90 1.98 3kwqE1 ARG 63 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 3kwqE1 ARG 63 HG2 0.00 0.05 0.11 -0.04 1.67 1.79 3kwqE1 ARG 63 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 3kwqE1 ARG 63 HD2 0.01 0.05 0.02 -0.04 3.22 3.26 3kwqE1 ARG 63 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 3kwqE1 LYS 64 H 0.01 0.11 0.20 -0.55 8.42 8.19 3kwqE1 LYS 64 HA 0.05 0.13 0.38 -0.75 4.32 4.12 3kwqE1 LYS 64 HB2 0.02 -0.05 0.20 -0.04 1.87 2.00 3kwqE1 LYS 64 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 3kwqE1 LYS 64 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 3kwqE1 LYS 64 HG3 -0.00 0.05 0.11 -0.04 1.46 1.57 3kwqE1 LYS 64 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 3kwqE1 LYS 64 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 3kwqE1 LYS 64 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 3kwqE1 LYS 64 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 3kwqE1 LEU 65 H 0.03 0.11 0.01 -0.55 8.37 7.97 3kwqE1 LEU 65 HA 0.02 0.05 0.41 -0.75 4.35 4.07 3kwqE1 LEU 65 HB2 0.01 0.01 0.12 -0.04 1.64 1.75 3kwqE1 LEU 65 HB3 0.02 0.03 0.10 -0.04 1.64 1.75 3kwqE1 LEU 65 HG 0.00 -0.00 -0.29 -0.04 1.64 1.31 3kwqE1 LEU 65 HD13 0.00 -0.00 0.03 -0.04 0.93 0.91 3kwqE1 LEU 65 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 3kwqE1 PRO 66 HA -0.00 0.04 0.38 -0.51 4.44 4.35 3kwqE1 PRO 66 HB2 0.05 0.09 -0.05 -0.04 2.28 2.33 3kwqE1 PRO 66 HB3 0.02 0.05 0.05 -0.04 2.02 2.09 3kwqE1 PRO 66 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 3kwqE1 PRO 66 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 3kwqE1 PRO 66 HD2 0.05 0.32 -0.54 -0.04 3.68 3.47 3kwqE1 PRO 66 HD3 0.02 -0.01 -0.02 -0.04 3.65 3.59 3kwqE1 PHE 67 H 0.16 0.46 -0.36 -0.55 8.34 8.05 3kwqE1 PHE 67 HA -0.03 0.04 0.45 -0.75 4.62 4.33 3kwqE1 PHE 67 HB2 -0.02 0.06 0.01 -0.04 3.15 3.15 3kwqE1 PHE 67 HB3 -0.03 0.11 0.10 -0.04 3.06 3.20 3kwqE1 PHE 67 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 3kwqE1 PHE 67 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.22 3kwqE1 PHE 67 HZ -0.00 0.13 -0.17 -0.04 7.32 7.24 3kwqE1 GLN 68 H 0.08 0.61 0.01 -0.55 8.47 8.63 3kwqE1 GLN 68 HA -0.14 -0.01 0.40 -0.75 4.36 3.86 3kwqE1 GLN 68 HB2 0.02 0.04 0.12 -0.04 2.15 2.29 3kwqE1 GLN 68 HB3 -0.03 0.10 0.13 -0.04 2.02 2.18 3kwqE1 GLN 68 HG2 -0.13 -0.04 0.01 -0.04 2.40 2.20 3kwqE1 GLN 68 HG3 -0.06 -0.05 0.05 -0.04 2.39 2.29 3kwqE1 GLN 68 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 3kwqE1 GLN 68 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 3kwqE1 ARG 69 H -0.07 0.45 -0.20 -0.55 8.46 8.09 3kwqE1 ARG 69 HA -0.10 0.03 0.44 -0.75 4.34 3.96 3kwqE1 ARG 69 HB2 -0.06 0.13 0.10 -0.04 1.90 2.02 3kwqE1 ARG 69 HB3 -0.06 -0.02 0.02 -0.04 1.80 1.70 3kwqE1 ARG 69 HG2 -0.04 -0.02 0.00 -0.04 1.67 1.57 3kwqE1 ARG 69 HG3 -0.03 0.08 -0.01 -0.04 1.67 1.67 3kwqE1 ARG 69 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 3kwqE1 ARG 69 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 3kwqE1 LEU 70 H -0.19 0.40 -0.29 -0.55 8.37 7.75 3kwqE1 LEU 70 HA -0.14 0.01 0.37 -0.75 4.35 3.84 3kwqE1 LEU 70 HB2 -0.14 0.04 0.16 -0.04 1.64 1.66 3kwqE1 LEU 70 HB3 -0.42 0.16 0.19 -0.04 1.64 1.53 3kwqE1 LEU 70 HG -0.22 -0.01 -0.11 -0.04 1.64 1.26 3kwqE1 LEU 70 HD13 -0.09 -0.02 0.08 -0.04 0.93 0.86 3kwqE1 LEU 70 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.78 3kwqE1 VAL 71 H -0.39 0.42 -0.30 -0.55 8.24 7.42 3kwqE1 VAL 71 HA -0.29 0.06 0.42 -0.75 4.13 3.56 3kwqE1 VAL 71 HB -0.44 0.11 0.16 -0.04 2.12 1.91 3kwqE1 VAL 71 HG13 -0.72 -0.02 -0.21 -0.04 0.97 -0.02 3kwqE1 VAL 71 HG23 -0.44 0.01 -0.01 -0.04 0.95 0.46 3kwqE1 ARG 72 H -0.26 0.49 -0.06 -0.55 8.46 8.08 3kwqE1 ARG 72 HA -0.15 0.01 0.44 -0.75 4.34 3.89 3kwqE1 ARG 72 HB2 -0.11 0.07 0.13 -0.04 1.90 1.95 3kwqE1 ARG 72 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.76 3kwqE1 ARG 72 HG2 -0.12 -0.04 0.00 -0.04 1.67 1.46 3kwqE1 ARG 72 HG3 -0.34 0.04 0.06 -0.04 1.67 1.39 3kwqE1 ARG 72 HD2 -0.09 0.02 -0.07 -0.04 3.22 3.04 3kwqE1 ARG 72 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.14 3kwqE1 GLU 73 H -0.13 0.69 -0.21 -0.55 8.60 8.41 3kwqE1 GLU 73 HA -0.06 0.02 0.44 -0.75 4.29 3.94 3kwqE1 GLU 73 HB2 -0.07 -0.05 0.07 -0.04 2.09 2.00 3kwqE1 GLU 73 HB3 -0.10 0.06 0.18 -0.04 1.99 2.09 3kwqE1 GLU 73 HG2 -0.09 0.04 -0.37 -0.04 2.34 1.88 3kwqE1 GLU 73 HG3 -0.07 -0.04 -0.09 -0.04 2.34 2.10 3kwqE1 ILE 74 H -0.11 0.58 -0.03 -0.55 8.25 8.14 3kwqE1 ILE 74 HA -0.16 0.04 0.36 -0.75 4.18 3.67 3kwqE1 ILE 74 HB -0.07 0.05 0.13 -0.04 1.89 1.95 3kwqE1 ILE 74 HG12 -0.11 -0.04 0.03 -0.04 1.49 1.34 3kwqE1 ILE 74 HG13 -0.11 0.10 0.14 -0.04 1.21 1.30 3kwqE1 ILE 74 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.68 3kwqE1 ILE 74 HD13 -0.07 -0.02 0.00 -0.04 0.88 0.75 3kwqE1 ALA 75 H -0.00 0.52 -0.21 -0.55 8.40 8.16 3kwqE1 ALA 75 HA 0.27 0.04 0.42 -0.75 4.34 4.31 3kwqE1 ALA 75 HB3 0.31 -0.02 0.06 -0.04 1.41 1.73 3kwqE1 GLN 76 H 0.04 0.55 -0.13 -0.55 8.47 8.39 3kwqE1 GLN 76 HA 0.07 0.07 0.34 -0.75 4.36 4.09 3kwqE1 GLN 76 HB2 0.03 0.17 0.24 -0.04 2.15 2.55 3kwqE1 GLN 76 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 3kwqE1 GLN 76 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.33 3kwqE1 GLN 76 HG3 0.03 -0.16 0.13 -0.04 2.39 2.35 3kwqE1 GLN 76 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 3kwqE1 GLN 76 HE22 0.02 -0.09 0.07 -0.04 7.69 7.65 3kwqE1 ASP 77 H -0.09 0.40 -0.44 -0.55 8.40 7.73 3kwqE1 ASP 77 HA -0.04 0.01 0.30 -0.75 4.63 4.15 3kwqE1 ASP 77 HB2 -0.27 0.09 0.04 -0.04 2.71 2.54 3kwqE1 ASP 77 HB3 -0.14 -0.06 0.14 -0.04 2.70 2.60 3kwqE1 PHE 78 H 0.09 0.57 -0.71 -0.55 8.34 7.74 3kwqE1 PHE 78 HA 0.00 0.09 0.86 -0.75 4.62 4.82 3kwqE1 PHE 78 HB2 0.02 0.18 0.20 -0.04 3.15 3.51 3kwqE1 PHE 78 HB3 0.01 -0.09 -0.02 -0.04 3.06 2.92 3kwqE1 PHE 78 HD2 0.01 -0.01 0.04 -0.04 7.28 7.28 3kwqE1 PHE 78 HE2 -0.00 -0.05 -0.02 -0.04 7.38 7.27 3kwqE1 PHE 78 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.22 3kwqE1 LYS 79 H 0.14 0.45 0.06 -0.55 8.42 8.52 3kwqE1 LYS 79 HA 0.06 0.01 0.57 -0.75 4.32 4.20 3kwqE1 LYS 79 HB2 0.07 0.01 -0.34 -0.04 1.87 1.57 3kwqE1 LYS 79 HB3 0.04 -0.06 0.00 -0.04 1.79 1.73 3kwqE1 LYS 79 HG2 0.03 0.01 0.12 -0.04 1.46 1.58 3kwqE1 LYS 79 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 3kwqE1 LYS 79 HD2 0.01 -0.04 -0.18 -0.04 1.69 1.43 3kwqE1 LYS 79 HD3 0.02 0.09 -0.05 -0.04 1.68 1.69 3kwqE1 LYS 79 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 3kwqE1 LYS 79 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 3kwqE1 THR 80 H 0.03 0.09 0.12 -0.55 8.28 7.97 3kwqE1 THR 80 HA 0.04 0.09 0.64 -0.75 4.39 4.41 3kwqE1 THR 80 HB 0.02 -0.08 0.11 -0.04 4.32 4.33 3kwqE1 THR 80 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 3kwqE1 ASP 81 H 0.03 0.10 0.20 -0.55 8.40 8.17 3kwqE1 ASP 81 HA 0.02 0.00 0.34 -0.75 4.63 4.24 3kwqE1 ASP 81 HB2 0.01 0.36 0.28 -0.04 2.71 3.31 3kwqE1 ASP 81 HB3 0.00 -0.04 0.25 -0.04 2.70 2.87 3kwqE1 LEU 82 H 0.05 0.04 0.02 -0.55 8.37 7.93 3kwqE1 LEU 82 HA -0.04 0.21 0.83 -0.75 4.35 4.60 3kwqE1 LEU 82 HB2 0.10 -0.03 0.01 -0.04 1.64 1.68 3kwqE1 LEU 82 HB3 -0.14 -0.04 -0.07 -0.04 1.64 1.35 3kwqE1 LEU 82 HG 0.01 0.16 -0.31 -0.04 1.64 1.45 3kwqE1 LEU 82 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 3kwqE1 LEU 82 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.70 3kwqE1 ARG 83 H -0.13 0.26 0.18 -0.55 8.46 8.22 3kwqE1 ARG 83 HA 0.11 0.16 0.87 -0.75 4.34 4.72 3kwqE1 ARG 83 HB2 -0.03 0.00 0.05 -0.04 1.90 1.88 3kwqE1 ARG 83 HB3 0.02 -0.03 -0.06 -0.04 1.80 1.69 3kwqE1 ARG 83 HG2 0.04 0.05 -0.07 -0.04 1.67 1.64 3kwqE1 ARG 83 HG3 0.01 0.06 -0.32 -0.04 1.67 1.37 3kwqE1 ARG 83 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 3kwqE1 ARG 83 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 3kwqE1 PHE 84 H 0.27 0.22 0.10 -0.55 8.34 8.38 3kwqE1 PHE 84 HA 0.01 0.22 1.08 -0.75 4.62 5.18 3kwqE1 PHE 84 HB2 0.01 -0.01 0.03 -0.04 3.15 3.15 3kwqE1 PHE 84 HB3 0.02 -0.02 -0.11 -0.04 3.06 2.91 3kwqE1 PHE 84 HD2 0.01 -0.06 -0.19 -0.04 7.28 7.01 3kwqE1 PHE 84 HE2 0.01 0.03 -0.13 -0.04 7.38 7.25 3kwqE1 PHE 84 HZ 0.02 0.05 -0.09 -0.04 7.32 7.26 3kwqE1 GLN 85 H 0.06 0.19 0.16 -0.55 8.47 8.33 3kwqE1 GLN 85 HA 0.06 0.13 0.48 -0.75 4.36 4.27 3kwqE1 GLN 85 HB2 0.05 -0.08 0.17 -0.04 2.15 2.25 3kwqE1 GLN 85 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 3kwqE1 GLN 85 HG2 0.02 0.06 0.06 -0.04 2.40 2.49 3kwqE1 GLN 85 HG3 0.00 0.06 0.10 -0.04 2.39 2.50 3kwqE1 GLN 85 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 3kwqE1 GLN 85 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 3kwqE1 SER 86 H 0.05 0.22 0.23 -0.55 8.46 8.42 3kwqE1 SER 86 HA 0.06 0.11 0.38 -0.75 4.49 4.29 3kwqE1 SER 86 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 3kwqE1 SER 86 HB3 0.04 0.07 0.18 -0.04 3.93 4.18 3kwqE1 SER 87 H 0.05 0.06 -0.37 -0.55 8.46 7.66 3kwqE1 SER 87 HA 0.04 0.12 0.52 -0.75 4.49 4.41 3kwqE1 SER 87 HB2 0.03 0.06 0.03 -0.04 3.95 4.04 3kwqE1 SER 87 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 3kwqE1 ALA 88 H 0.09 0.42 -0.24 -0.55 8.40 8.13 3kwqE1 ALA 88 HA 0.09 0.10 0.45 -0.75 4.34 4.23 3kwqE1 ALA 88 HB3 0.18 0.02 0.11 -0.04 1.41 1.68 3kwqE1 VAL 89 H 0.13 0.34 -0.16 -0.55 8.24 8.00 3kwqE1 VAL 89 HA 0.09 0.07 0.32 -0.75 4.13 3.86 3kwqE1 VAL 89 HB 0.06 0.09 0.02 -0.04 2.12 2.25 3kwqE1 VAL 89 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 3kwqE1 VAL 89 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 3kwqE1 MET 90 H 0.07 0.30 -0.30 -0.55 8.47 7.99 3kwqE1 MET 90 HA 0.04 0.02 0.44 -0.75 4.52 4.26 3kwqE1 MET 90 HB2 0.04 0.06 0.17 -0.04 2.15 2.38 3kwqE1 MET 90 HB3 0.02 -0.00 0.02 -0.04 2.03 2.02 3kwqE1 MET 90 HG2 0.03 0.11 0.07 -0.04 2.63 2.80 3kwqE1 MET 90 HG3 0.02 -0.00 0.04 -0.04 2.56 2.58 3kwqE1 MET 90 HE3 -0.01 0.00 0.05 -0.04 2.10 2.10 3kwqE1 ALA 91 H 0.06 0.43 -0.30 -0.55 8.40 8.05 3kwqE1 ALA 91 HA 0.03 0.00 0.38 -0.75 4.34 3.99 3kwqE1 ALA 91 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 3kwqE1 LEU 92 H 0.12 0.42 -0.12 -0.55 8.37 8.24 3kwqE1 LEU 92 HA 0.11 0.05 0.43 -0.75 4.35 4.19 3kwqE1 LEU 92 HB2 0.20 0.09 0.13 -0.04 1.64 2.02 3kwqE1 LEU 92 HB3 0.23 -0.02 0.00 -0.04 1.64 1.81 3kwqE1 LEU 92 HG 0.13 0.05 0.02 -0.04 1.64 1.80 3kwqE1 LEU 92 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.93 3kwqE1 LEU 92 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 3kwqE1 GLN 93 H 0.10 0.41 -0.43 -0.55 8.47 8.00 3kwqE1 GLN 93 HA -0.68 0.03 0.53 -0.75 4.36 3.48 3kwqE1 GLN 93 HB2 -0.14 0.14 0.18 -0.04 2.15 2.29 3kwqE1 GLN 93 HB3 -0.20 -0.03 0.23 -0.04 2.02 1.98 3kwqE1 GLN 93 HG2 -0.68 -0.09 -0.00 -0.04 2.40 1.59 3kwqE1 GLN 93 HG3 -2.19 -0.00 0.02 -0.04 2.39 0.18 3kwqE1 GLN 93 HE21 -0.03 -0.06 0.03 -0.04 6.97 6.87 3kwqE1 GLN 93 HE22 0.01 0.05 -0.00 -0.04 7.69 7.70 3kwqE1 GLU 94 H -0.07 0.55 0.18 -0.55 8.60 8.72 3kwqE1 GLU 94 HA -0.06 -0.02 0.38 -0.75 4.29 3.83 3kwqE1 GLU 94 HB2 -0.00 0.09 0.16 -0.04 2.09 2.29 3kwqE1 GLU 94 HB3 -0.01 0.01 0.00 -0.04 1.99 1.95 3kwqE1 GLU 94 HG2 -0.03 0.03 0.12 -0.04 2.34 2.42 3kwqE1 GLU 94 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 3kwqE1 ALA 95 H 0.01 0.47 -0.60 -0.55 8.40 7.74 3kwqE1 ALA 95 HA 0.02 0.02 0.47 -0.75 4.34 4.10 3kwqE1 ALA 95 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 3kwqE1 SER 96 H 0.03 0.54 0.06 -0.55 8.46 8.55 3kwqE1 SER 96 HA 0.12 0.02 0.57 -0.75 4.49 4.44 3kwqE1 SER 96 HB2 0.02 0.00 0.29 -0.04 3.95 4.22 3kwqE1 SER 96 HB3 0.17 -0.10 0.06 -0.04 3.93 4.02 3kwqE1 GLU 97 H -0.08 0.71 -0.01 -0.55 8.60 8.67 3kwqE1 GLU 97 HA -0.02 -0.01 0.39 -0.75 4.29 3.90 3kwqE1 GLU 97 HB2 -0.08 0.11 0.03 -0.04 2.09 2.11 3kwqE1 GLU 97 HB3 -0.05 0.01 -0.00 -0.04 1.99 1.91 3kwqE1 GLU 97 HG2 -0.12 0.00 0.00 -0.04 2.34 2.18 3kwqE1 GLU 97 HG3 -0.26 0.04 -0.02 -0.04 2.34 2.06 3kwqE1 ALA 98 H 0.01 0.51 -0.22 -0.55 8.40 8.15 3kwqE1 ALA 98 HA 0.02 0.00 0.37 -0.75 4.34 3.98 3kwqE1 ALA 98 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 3kwqE1 TYR 99 H 0.15 0.42 -0.30 -0.55 8.29 8.01 3kwqE1 TYR 99 HA -0.02 0.02 0.37 -0.75 4.56 4.17 3kwqE1 TYR 99 HB2 -0.01 0.04 0.15 -0.04 3.06 3.21 3kwqE1 TYR 99 HB3 -0.01 0.12 0.28 -0.04 2.98 3.33 3kwqE1 TYR 99 HD2 -0.02 0.00 0.01 -0.04 7.15 7.10 3kwqE1 TYR 99 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.73 3kwqE1 LEU 100 H 0.05 0.67 0.06 -0.55 8.37 8.61 3kwqE1 LEU 100 HA -0.54 -0.02 0.38 -0.75 4.35 3.42 3kwqE1 LEU 100 HB2 -0.02 0.10 0.17 -0.04 1.64 1.86 3kwqE1 LEU 100 HB3 -0.12 -0.06 -0.02 -0.04 1.64 1.40 3kwqE1 LEU 100 HG 0.09 0.09 0.09 -0.04 1.64 1.87 3kwqE1 LEU 100 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.87 3kwqE1 LEU 100 HD23 -0.18 -0.02 0.01 -0.04 0.89 0.66 3kwqE1 VAL 101 H -0.02 0.73 -0.17 -0.55 8.24 8.24 3kwqE1 VAL 101 HA 0.17 -0.06 0.41 -0.75 4.13 3.90 3kwqE1 VAL 101 HB 0.01 0.19 0.17 -0.04 2.12 2.45 3kwqE1 VAL 101 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 3kwqE1 VAL 101 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 3kwqE1 ALA 102 H -0.04 0.66 -0.08 -0.55 8.40 8.38 3kwqE1 ALA 102 HA -0.01 -0.02 0.56 -0.75 4.34 4.12 3kwqE1 ALA 102 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 3kwqE1 LEU 103 H -0.30 0.44 -0.31 -0.55 8.37 7.65 3kwqE1 LEU 103 HA -0.23 0.03 0.45 -0.75 4.35 3.84 3kwqE1 LEU 103 HB2 -0.84 0.02 0.01 -0.04 1.64 0.80 3kwqE1 LEU 103 HB3 -0.65 0.16 0.19 -0.04 1.64 1.30 3kwqE1 LEU 103 HG -0.43 -0.07 -0.23 -0.04 1.64 0.87 3kwqE1 LEU 103 HD13 -0.19 -0.01 0.05 -0.04 0.93 0.74 3kwqE1 LEU 103 HD23 -0.39 -0.01 -0.04 -0.04 0.89 0.41 3kwqE1 PHE 104 H -0.17 0.59 -0.04 -0.55 8.34 8.17 3kwqE1 PHE 104 HA -0.05 -0.03 0.50 -0.75 4.62 4.29 3kwqE1 PHE 104 HB2 -0.05 0.20 0.21 -0.04 3.15 3.47 3kwqE1 PHE 104 HB3 -0.03 -0.07 0.00 -0.04 3.06 2.92 3kwqE1 PHE 104 HD2 -0.04 -0.02 -0.02 -0.04 7.28 7.15 3kwqE1 PHE 104 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 3kwqE1 PHE 104 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 3kwqE1 GLU 105 H 0.09 0.51 -0.06 -0.55 8.60 8.59 3kwqE1 GLU 105 HA 0.05 -0.03 0.32 -0.75 4.29 3.89 3kwqE1 GLU 105 HB2 0.01 0.16 0.13 -0.04 2.09 2.35 3kwqE1 GLU 105 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 3kwqE1 GLU 105 HG2 0.03 -0.06 0.06 -0.04 2.34 2.34 3kwqE1 GLU 105 HG3 0.05 0.20 0.16 -0.04 2.34 2.71 3kwqE1 ASP 106 H -0.01 0.42 -0.36 -0.55 8.40 7.90 3kwqE1 ASP 106 HA -0.00 0.02 0.38 -0.75 4.63 4.27 3kwqE1 ASP 106 HB2 -0.04 0.11 0.08 -0.04 2.71 2.82 3kwqE1 ASP 106 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 3kwqE1 THR 107 H 0.01 0.42 -0.24 -0.55 8.28 7.93 3kwqE1 THR 107 HA 0.02 0.02 0.34 -0.75 4.39 4.02 3kwqE1 THR 107 HB 0.16 0.03 0.24 -0.04 4.32 4.71 3kwqE1 THR 107 HG23 0.08 -0.07 -0.19 -0.04 1.22 1.01 3kwqE1 ASN 108 H 0.09 0.92 0.09 -0.55 8.53 9.08 3kwqE1 ASN 108 HA 0.04 -0.10 0.30 -0.75 4.76 4.25 3kwqE1 ASN 108 HB2 0.06 -0.02 0.02 -0.04 2.88 2.89 3kwqE1 ASN 108 HB3 0.04 0.16 0.08 -0.04 2.79 3.03 3kwqE1 ASN 108 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 3kwqE1 ASN 108 HD22 0.02 0.06 -0.06 -0.04 7.74 7.71 3kwqE1 LEU 109 H 0.03 0.62 -0.37 -0.55 8.37 8.10 3kwqE1 LEU 109 HA 0.03 -0.02 0.38 -0.75 4.35 3.99 3kwqE1 LEU 109 HB2 0.01 0.15 0.15 -0.04 1.64 1.90 3kwqE1 LEU 109 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 3kwqE1 LEU 109 HG 0.01 0.09 0.01 -0.04 1.64 1.71 3kwqE1 LEU 109 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 3kwqE1 LEU 109 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3kwqE1 CYS 110 H 0.03 0.50 -0.28 -0.55 8.50 8.19 3kwqE1 CYS 110 HA 0.04 0.04 0.50 -0.75 4.58 4.42 3kwqE1 CYS 110 HB2 0.03 0.18 0.30 -0.04 2.97 3.44 3kwqE1 CYS 110 HB3 0.04 -0.14 0.06 -0.04 2.97 2.88 3kwqE1 ALA 111 H 0.05 0.42 -0.24 -0.55 8.40 8.08 3kwqE1 ALA 111 HA 0.04 0.08 0.58 -0.75 4.34 4.29 3kwqE1 ALA 111 HB3 0.03 -0.00 -0.13 -0.04 1.41 1.26 3kwqE1 ILE 112 H 0.04 0.55 0.01 -0.55 8.25 8.30 3kwqE1 ILE 112 HA 0.02 0.13 0.47 -0.75 4.18 4.05 3kwqE1 ILE 112 HB 0.05 0.15 0.17 -0.04 1.89 2.21 3kwqE1 ILE 112 HG12 0.02 0.06 0.12 -0.04 1.49 1.65 3kwqE1 ILE 112 HG13 0.03 0.23 0.11 -0.04 1.21 1.54 3kwqE1 ILE 112 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.88 3kwqE1 ILE 112 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.82 3kwqE1 HIS 113 H 0.14 0.21 -0.71 -0.55 8.41 7.49 3kwqE1 HIS 113 HA 0.00 0.04 0.40 -0.75 4.63 4.32 3kwqE1 HIS 113 HB2 0.01 0.11 0.11 -0.04 3.26 3.44 3kwqE1 HIS 113 HB3 0.01 0.19 0.04 -0.04 3.20 3.39 3kwqE1 HIS 113 HD2 0.01 0.01 -0.06 -0.04 6.97 6.87 3kwqE1 HIS 113 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 3kwqE1 ALA 114 H 0.05 0.31 -0.30 -0.55 8.40 7.91 3kwqE1 ALA 114 HA -0.10 0.08 0.60 -0.75 4.34 4.16 3kwqE1 ALA 114 HB3 0.01 -0.02 0.10 -0.04 1.41 1.45 3kwqE1 LYS 115 H -0.02 0.28 -0.84 -0.55 8.42 7.29 3kwqE1 LYS 115 HA -0.01 0.08 0.33 -0.75 4.32 3.97 3kwqE1 LYS 115 HB2 -0.03 0.29 0.22 -0.04 1.87 2.31 3kwqE1 LYS 115 HB3 -0.02 -0.11 0.21 -0.04 1.79 1.84 3kwqE1 LYS 115 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 3kwqE1 LYS 115 HG3 -0.07 0.09 -0.25 -0.04 1.46 1.19 3kwqE1 LYS 115 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 3kwqE1 LYS 115 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.57 3kwqE1 LYS 115 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 3kwqE1 LYS 115 HE3 -0.06 0.05 -0.01 -0.04 2.99 2.93 3kwqE1 ARG 116 H 0.01 0.25 0.00 -0.55 8.46 8.17 3kwqE1 ARG 116 HA 0.00 0.15 0.64 -0.75 4.34 4.38 3kwqE1 ARG 116 HB2 0.01 0.03 -0.21 -0.04 1.90 1.69 3kwqE1 ARG 116 HB3 0.01 -0.32 0.11 -0.04 1.80 1.56 3kwqE1 ARG 116 HG2 0.00 0.05 -0.03 -0.04 1.67 1.65 3kwqE1 ARG 116 HG3 -0.00 0.17 -0.66 -0.04 1.67 1.14 3kwqE1 ARG 116 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 3kwqE1 ARG 116 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15 3kwqE1 VAL 117 H 0.00 -0.13 0.17 -0.55 8.24 7.74 3kwqE1 VAL 117 HA 0.01 0.18 0.61 -0.75 4.13 4.18 3kwqE1 VAL 117 HB -0.00 -0.02 0.11 -0.04 2.12 2.16 3kwqE1 VAL 117 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 3kwqE1 VAL 117 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.80 3kwqE1 THR 118 H 0.01 -0.18 0.13 -0.55 8.28 7.69 3kwqE1 THR 118 HA -0.00 0.16 0.81 -0.75 4.39 4.61 3kwqE1 THR 118 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 3kwqE1 THR 118 HG23 0.00 0.02 -0.11 -0.04 1.22 1.10 3kwqE1 ILE 119 H 0.00 0.17 0.09 -0.55 8.25 7.96 3kwqE1 ILE 119 HA 0.03 0.08 0.52 -0.75 4.18 4.05 3kwqE1 ILE 119 HB 0.08 -0.00 -0.06 -0.04 1.89 1.86 3kwqE1 ILE 119 HG12 -0.00 -0.02 0.11 -0.04 1.49 1.54 3kwqE1 ILE 119 HG13 0.05 0.00 -0.17 -0.04 1.21 1.05 3kwqE1 ILE 119 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 3kwqE1 ILE 119 HD13 0.07 0.01 -0.04 -0.04 0.88 0.87 3kwqE1 MET 120 H 0.03 0.13 0.17 -0.55 8.47 8.26 3kwqE1 MET 120 HA 0.03 0.31 0.94 -0.75 4.52 5.04 3kwqE1 MET 120 HB2 0.02 -0.09 -0.00 -0.04 2.15 2.04 3kwqE1 MET 120 HB3 0.02 0.03 0.11 -0.04 2.03 2.15 3kwqE1 MET 120 HG2 0.02 0.06 -0.19 -0.04 2.63 2.47 3kwqE1 MET 120 HG3 0.02 0.12 -0.27 -0.04 2.56 2.39 3kwqE1 MET 120 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 3kwqE1 PRO 121 HA 0.03 0.06 0.40 -0.51 4.44 4.42 3kwqE1 PRO 121 HB2 0.02 0.02 0.11 -0.04 2.28 2.39 3kwqE1 PRO 121 HB3 0.02 0.08 0.08 -0.04 2.02 2.15 3kwqE1 PRO 121 HG2 0.02 0.09 0.09 -0.04 2.03 2.19 3kwqE1 PRO 121 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 3kwqE1 PRO 121 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 3kwqE1 PRO 121 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 3kwqE1 LYS 122 H 0.02 0.17 -0.16 -0.55 8.42 7.89 3kwqE1 LYS 122 HA 0.02 0.07 0.28 -0.75 4.32 3.93 3kwqE1 LYS 122 HB2 0.02 0.07 0.05 -0.04 1.87 1.96 3kwqE1 LYS 122 HB3 0.02 0.03 0.08 -0.04 1.79 1.87 3kwqE1 LYS 122 HG2 0.02 -0.09 -0.03 -0.04 1.46 1.32 3kwqE1 LYS 122 HG3 0.02 0.04 -0.18 -0.04 1.46 1.30 3kwqE1 LYS 122 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 3kwqE1 LYS 122 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 3kwqE1 LYS 122 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3kwqE1 LYS 122 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 3kwqE1 ASP 123 H 0.03 0.41 -0.56 -0.55 8.40 7.73 3kwqE1 ASP 123 HA 0.03 0.12 0.48 -0.75 4.63 4.51 3kwqE1 ASP 123 HB2 0.04 0.11 0.16 -0.04 2.71 2.98 3kwqE1 ASP 123 HB3 0.04 0.07 -0.02 -0.04 2.70 2.74 3kwqE1 ILE 124 H 0.02 0.28 0.06 -0.55 8.25 8.07 3kwqE1 ILE 124 HA -0.03 0.04 0.37 -0.75 4.18 3.81 3kwqE1 ILE 124 HB 0.00 0.11 0.16 -0.04 1.89 2.12 3kwqE1 ILE 124 HG12 -0.04 0.01 -0.00 -0.04 1.49 1.42 3kwqE1 ILE 124 HG13 0.05 -0.02 0.00 -0.04 1.21 1.20 3kwqE1 ILE 124 HG23 -0.06 0.00 -0.11 -0.04 0.93 0.72 3kwqE1 ILE 124 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 3kwqE1 GLN 125 H 0.01 0.60 -0.30 -0.55 8.47 8.24 3kwqE1 GLN 125 HA 0.00 0.02 0.30 -0.75 4.36 3.93 3kwqE1 GLN 125 HB2 0.01 0.09 0.04 -0.04 2.15 2.24 3kwqE1 GLN 125 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.96 3kwqE1 GLN 125 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 3kwqE1 GLN 125 HG3 0.01 0.29 -0.15 -0.04 2.39 2.50 3kwqE1 GLN 125 HE21 0.01 0.00 -0.06 -0.04 6.97 6.88 3kwqE1 GLN 125 HE22 0.01 0.02 -0.06 -0.04 7.69 7.61 3kwqE1 LEU 126 H 0.01 0.44 -0.20 -0.55 8.37 8.08 3kwqE1 LEU 126 HA 0.01 0.02 0.50 -0.75 4.35 4.13 3kwqE1 LEU 126 HB2 0.02 0.06 0.17 -0.04 1.64 1.85 3kwqE1 LEU 126 HB3 0.01 0.07 0.19 -0.04 1.64 1.87 3kwqE1 LEU 126 HG -0.00 -0.08 -0.07 -0.04 1.64 1.45 3kwqE1 LEU 126 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 3kwqE1 LEU 126 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 3kwqE1 ALA 127 H -0.00 0.56 -0.06 -0.55 8.40 8.35 3kwqE1 ALA 127 HA -0.01 0.02 0.37 -0.75 4.34 3.97 3kwqE1 ALA 127 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.37 3kwqE1 ARG 128 H -0.01 0.58 -0.18 -0.55 8.46 8.30 3kwqE1 ARG 128 HA 0.02 0.01 0.32 -0.75 4.34 3.94 3kwqE1 ARG 128 HB2 0.01 0.09 0.02 -0.04 1.90 1.98 3kwqE1 ARG 128 HB3 0.02 -0.04 -0.08 -0.04 1.80 1.67 3kwqE1 ARG 128 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.54 3kwqE1 ARG 128 HG3 -0.02 0.08 -0.08 -0.04 1.67 1.61 3kwqE1 ARG 128 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.22 3kwqE1 ARG 128 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 3kwqE1 ARG 129 H 0.00 0.44 -0.43 -0.55 8.46 7.92 3kwqE1 ARG 129 HA 0.01 -0.09 0.16 -0.75 4.34 3.67 3kwqE1 ARG 129 HB2 0.01 0.11 0.09 -0.04 1.90 2.06 3kwqE1 ARG 129 HB3 0.00 0.03 0.24 -0.04 1.80 2.03 3kwqE1 ARG 129 HG2 0.00 -0.02 -0.12 -0.04 1.67 1.50 3kwqE1 ARG 129 HG3 0.01 -0.10 -0.10 -0.04 1.67 1.44 3kwqE1 ARG 129 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 3kwqE1 ARG 129 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3kwqE1 ILE 130 H -0.00 0.55 0.10 -0.55 8.25 8.35 3kwqE1 ILE 130 HA -0.00 -0.02 0.36 -0.75 4.18 3.76 3kwqE1 ILE 130 HB -0.01 0.09 0.14 -0.04 1.89 2.06 3kwqE1 ILE 130 HG12 -0.01 -0.05 0.08 -0.04 1.49 1.47 3kwqE1 ILE 130 HG13 -0.01 0.07 0.15 -0.04 1.21 1.38 3kwqE1 ILE 130 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 3kwqE1 ILE 130 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 3kwqE1 ARG 131 H 0.00 0.57 -0.45 -0.55 8.46 8.03 3kwqE1 ARG 131 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 3kwqE1 ARG 131 HB2 0.02 0.11 0.09 -0.04 1.90 2.08 3kwqE1 ARG 131 HB3 0.03 -0.07 -0.03 -0.04 1.80 1.69 3kwqE1 ARG 131 HG2 0.01 -0.06 0.02 -0.04 1.67 1.61 3kwqE1 ARG 131 HG3 0.00 0.09 0.01 -0.04 1.67 1.74 3kwqE1 ARG 131 HD2 0.02 -0.03 -0.16 -0.04 3.22 3.01 3kwqE1 ARG 131 HD3 0.06 -0.03 -0.05 -0.04 3.22 3.16 3kwqE1 GLY 132 H 0.01 0.80 -0.22 -0.55 8.43 8.47 3kwqE1 GLY 132 HA2 0.01 -0.14 0.39 -0.51 4.01 3.75 3kwqE1 GLY 132 HA3 0.01 0.16 0.76 -0.51 4.01 4.43 3kwqE1 GLU 133 H 0.02 0.63 0.12 -0.55 8.60 8.83 3kwqE1 GLU 133 HA 0.01 0.15 0.71 -0.75 4.29 4.42 3kwqE1 GLU 133 HB2 0.04 0.16 0.12 -0.04 2.09 2.37 3kwqE1 GLU 133 HB3 0.04 -0.06 0.11 -0.04 1.99 2.03 3kwqE1 GLU 133 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 3kwqE1 GLU 133 HG3 0.05 0.04 -0.20 -0.04 2.34 2.19 3kwqE1 ARG 134 H 0.01 -0.20 -0.15 -0.55 8.46 7.57 3kwqE1 ARG 134 HA 0.01 0.04 0.17 -0.75 4.34 3.81 3kwqE1 ARG 134 HB2 0.01 -0.04 0.18 -0.04 1.90 2.00 3kwqE1 ARG 134 HB3 0.01 0.29 0.35 -0.04 1.80 2.41 3kwqE1 ARG 134 HG2 0.02 0.00 -0.55 -0.04 1.67 1.09 3kwqE1 ARG 134 HG3 0.01 -0.01 -0.43 -0.04 1.67 1.19 3kwqE1 ARG 134 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 3kwqE1 ARG 134 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 3kwqE1 ALA 135 H 0.01 -0.07 0.03 -0.55 8.40 7.82 3kwqE1 ALA 135 HA 0.01 0.11 0.32 -0.75 4.34 4.02 3kwqE1 ALA 135 HB3 0.00 0.22 0.05 -0.04 1.41 1.64