============================================================================= 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. TYR 21 0.840 49.716 33.507 18.536 -99.200 -91.000 HIS 35 0.900 51.661 24.174 15.117 -99.200 -91.000 TRP 56 1.040 29.331 10.216 12.332 -99.200 -91.000 TRP6 56 1.020 28.980 10.707 10.037 -99.200 -91.000 TYR 67 0.840 46.589 17.944 14.363 -99.200 -91.000 PHE 92 1.000 38.325 21.885 21.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kawB1 GLN 31 HA 0.01 -0.01 0.14 -0.75 4.36 3.74 3kawB1 GLN 31 HB2 0.00 -0.01 0.04 -0.04 2.15 2.15 3kawB1 GLN 31 HB3 0.00 -0.03 -0.03 -0.04 2.02 1.93 3kawB1 GLN 31 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.35 3kawB1 GLN 31 HG3 0.00 -0.00 -0.03 -0.04 2.39 2.32 3kawB1 GLN 31 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 3kawB1 GLN 31 HE22 0.00 -0.00 0.01 -0.04 7.69 7.65 3kawB1 ALA 32 H 0.01 0.17 0.11 -0.55 8.40 8.14 3kawB1 ALA 32 HA 0.00 0.15 0.48 -0.75 4.34 4.22 3kawB1 ALA 32 HB3 0.00 -0.01 0.15 -0.04 1.41 1.51 3kawB1 PRO 33 HA 0.00 0.10 0.42 -0.51 4.44 4.45 3kawB1 PRO 33 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.28 3kawB1 PRO 33 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 3kawB1 PRO 33 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 3kawB1 PRO 33 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 3kawB1 PRO 33 HD2 0.00 0.05 0.26 -0.04 3.68 3.95 3kawB1 PRO 33 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 3kawB1 GLU 34 H 0.01 0.10 -0.22 -0.55 8.60 7.94 3kawB1 GLU 34 HA 0.02 0.13 0.47 -0.75 4.29 4.16 3kawB1 GLU 34 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 3kawB1 GLU 34 HB3 0.02 0.10 -0.01 -0.04 1.99 2.06 3kawB1 GLU 34 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 3kawB1 GLU 34 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 3kawB1 GLU 35 H 0.01 0.11 -0.18 -0.55 8.60 7.99 3kawB1 GLU 35 HA 0.02 0.04 0.42 -0.75 4.29 4.02 3kawB1 GLU 35 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 3kawB1 GLU 35 HB3 0.01 0.17 0.07 -0.04 1.99 2.20 3kawB1 GLU 35 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 3kawB1 GLU 35 HG3 0.01 0.00 -0.10 -0.04 2.34 2.21 3kawB1 ARG 36 H 0.02 0.58 -0.17 -0.55 8.46 8.34 3kawB1 ARG 36 HA 0.02 0.02 0.38 -0.75 4.34 4.01 3kawB1 ARG 36 HB2 0.01 -0.04 0.02 -0.04 1.90 1.85 3kawB1 ARG 36 HB3 0.01 0.08 -0.03 -0.04 1.80 1.81 3kawB1 ARG 36 HG2 0.01 0.00 0.15 -0.04 1.67 1.79 3kawB1 ARG 36 HG3 0.00 0.07 -0.09 -0.04 1.67 1.60 3kawB1 ARG 36 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 3kawB1 ARG 36 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 3kawB1 CYS 37 H 0.03 0.42 -0.37 -0.55 8.50 8.03 3kawB1 CYS 37 HA 0.06 0.03 0.43 -0.75 4.58 4.34 3kawB1 CYS 37 HB2 -0.00 0.25 0.09 -0.04 2.97 3.27 3kawB1 CYS 37 HB3 0.05 0.06 0.11 -0.04 2.97 3.15 3kawB1 ARG 38 H 0.06 0.57 -0.10 -0.55 8.46 8.43 3kawB1 ARG 38 HA 0.09 -0.00 0.47 -0.75 4.34 4.15 3kawB1 ARG 38 HB2 0.05 0.01 0.08 -0.04 1.90 2.00 3kawB1 ARG 38 HB3 0.04 0.07 0.18 -0.04 1.80 2.05 3kawB1 ARG 38 HG2 0.03 -0.03 -0.32 -0.04 1.67 1.31 3kawB1 ARG 38 HG3 0.03 -0.04 0.05 -0.04 1.67 1.67 3kawB1 ARG 38 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 3kawB1 ARG 38 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 3kawB1 LEU 39 H 0.05 0.70 -0.13 -0.55 8.37 8.44 3kawB1 LEU 39 HA 0.03 -0.01 0.43 -0.75 4.35 4.05 3kawB1 LEU 39 HB2 0.03 0.25 0.20 -0.04 1.64 2.08 3kawB1 LEU 39 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.60 3kawB1 LEU 39 HG 0.02 -0.06 0.04 -0.04 1.64 1.60 3kawB1 LEU 39 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 3kawB1 LEU 39 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 3kawB1 ALA 40 H 0.09 0.52 -0.25 -0.55 8.40 8.21 3kawB1 ALA 40 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 3kawB1 ALA 40 HB3 0.16 0.04 0.04 -0.04 1.41 1.61 3kawB1 ALA 41 H 0.17 0.53 -0.24 -0.55 8.40 8.31 3kawB1 ALA 41 HA -0.38 -0.01 0.46 -0.75 4.34 3.65 3kawB1 ALA 41 HB3 -0.03 0.06 0.15 -0.04 1.41 1.55 3kawB1 GLN 42 H 0.01 0.60 -0.14 -0.55 8.47 8.39 3kawB1 GLN 42 HA -0.03 -0.01 0.36 -0.75 4.36 3.93 3kawB1 GLN 42 HB2 0.01 0.17 0.18 -0.04 2.15 2.47 3kawB1 GLN 42 HB3 -0.00 -0.08 0.04 -0.04 2.02 1.93 3kawB1 GLN 42 HG2 0.01 0.36 0.13 -0.04 2.40 2.86 3kawB1 GLN 42 HG3 0.01 -0.05 0.02 -0.04 2.39 2.32 3kawB1 GLN 42 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 3kawB1 GLN 42 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3kawB1 ALA 43 H 0.01 0.53 -0.18 -0.55 8.40 8.21 3kawB1 ALA 43 HA 0.01 -0.05 0.41 -0.75 4.34 3.96 3kawB1 ALA 43 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 3kawB1 CYS 44 H -0.03 0.56 -0.21 -0.55 8.50 8.27 3kawB1 CYS 44 HA -0.01 -0.05 0.36 -0.75 4.58 4.12 3kawB1 CYS 44 HB2 -0.04 0.14 0.04 -0.04 2.97 3.07 3kawB1 CYS 44 HB3 -0.23 0.11 0.11 -0.04 2.97 2.92 3kawB1 ILE 45 H -0.07 0.57 -0.24 -0.55 8.25 7.96 3kawB1 ILE 45 HA -0.05 -0.03 0.41 -0.75 4.18 3.77 3kawB1 ILE 45 HB -0.03 0.19 0.20 -0.04 1.89 2.21 3kawB1 ILE 45 HG12 -0.08 0.09 0.07 -0.04 1.49 1.53 3kawB1 ILE 45 HG13 -0.11 0.25 0.06 -0.04 1.21 1.36 3kawB1 ILE 45 HG23 -0.02 -0.04 -0.09 -0.04 0.93 0.74 3kawB1 ILE 45 HD13 -0.05 -0.04 -0.22 -0.04 0.88 0.52 3kawB1 ARG 46 H -0.01 0.52 -0.04 -0.55 8.46 8.37 3kawB1 ARG 46 HA 0.01 0.01 0.40 -0.75 4.34 4.00 3kawB1 ARG 46 HB2 0.00 0.12 0.19 -0.04 1.90 2.16 3kawB1 ARG 46 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 3kawB1 ARG 46 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 3kawB1 ARG 46 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 3kawB1 ARG 46 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 3kawB1 ARG 46 HD3 -0.00 0.09 -0.01 -0.04 3.22 3.26 3kawB1 ALA 47 H 0.01 0.59 -0.03 -0.55 8.40 8.42 3kawB1 ALA 47 HA 0.04 -0.04 0.34 -0.75 4.34 3.92 3kawB1 ALA 47 HB3 0.02 0.00 -0.03 -0.04 1.41 1.35 3kawB1 CYS 48 H 0.01 0.63 -0.26 -0.55 8.50 8.33 3kawB1 CYS 48 HA 0.06 -0.04 0.49 -0.75 4.58 4.33 3kawB1 CYS 48 HB2 -0.00 0.14 0.20 -0.04 2.97 3.27 3kawB1 CYS 48 HB3 0.03 0.12 0.07 -0.04 2.97 3.15 3kawB1 GLU 49 H 0.03 0.70 0.02 -0.55 8.60 8.80 3kawB1 GLU 49 HA 0.04 -0.00 0.40 -0.75 4.29 3.97 3kawB1 GLU 49 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3kawB1 GLU 49 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 3kawB1 GLU 49 HG2 0.01 -0.08 0.04 -0.04 2.34 2.27 3kawB1 GLU 49 HG3 0.00 0.45 0.16 -0.04 2.34 2.91 3kawB1 ARG 50 H 0.05 0.67 -0.16 -0.55 8.46 8.46 3kawB1 ARG 50 HA 0.02 0.02 0.46 -0.75 4.34 4.08 3kawB1 ARG 50 HB2 0.05 0.12 0.15 -0.04 1.90 2.19 3kawB1 ARG 50 HB3 0.04 -0.10 0.01 -0.04 1.80 1.71 3kawB1 ARG 50 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 3kawB1 ARG 50 HG3 0.02 0.11 0.02 -0.04 1.67 1.79 3kawB1 ARG 50 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 3kawB1 ARG 50 HD3 0.03 -0.01 -0.17 -0.04 3.22 3.03 3kawB1 TYR 51 H 0.17 0.62 -0.10 -0.55 8.29 8.42 3kawB1 TYR 51 HA 0.00 -0.10 0.40 -0.75 4.56 4.11 3kawB1 TYR 51 HB2 0.01 0.10 0.22 -0.04 3.06 3.34 3kawB1 TYR 51 HB3 0.01 0.18 0.30 -0.04 2.98 3.43 3kawB1 TYR 51 HD2 0.01 0.03 -0.10 -0.04 7.15 7.04 3kawB1 TYR 51 HE2 0.00 -0.05 -0.17 -0.04 6.85 6.60 3kawB1 LEU 52 H 0.16 0.56 -0.00 -0.55 8.37 8.54 3kawB1 LEU 52 HA -0.26 0.02 0.39 -0.75 4.35 3.75 3kawB1 LEU 52 HB2 0.03 -0.09 0.14 -0.04 1.64 1.68 3kawB1 LEU 52 HB3 0.15 0.01 0.12 -0.04 1.64 1.89 3kawB1 LEU 52 HG 0.02 0.13 -0.08 -0.04 1.64 1.66 3kawB1 LEU 52 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3kawB1 LEU 52 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 3kawB1 ALA 53 H -0.03 0.22 -0.66 -0.55 8.40 7.38 3kawB1 ALA 53 HA -0.04 0.08 0.69 -0.75 4.34 4.32 3kawB1 ALA 53 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.43 3kawB1 LEU 54 H -0.06 0.81 0.18 -0.55 8.37 8.75 3kawB1 LEU 54 HA -0.05 0.21 0.96 -0.75 4.35 4.72 3kawB1 LEU 54 HB2 -0.02 0.05 0.12 -0.04 1.64 1.74 3kawB1 LEU 54 HB3 -0.03 -0.11 0.01 -0.04 1.64 1.48 3kawB1 LEU 54 HG -0.01 -0.08 0.00 -0.04 1.64 1.52 3kawB1 LEU 54 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.79 3kawB1 LEU 54 HD23 -0.00 -0.04 0.04 -0.04 0.89 0.85 3kawB1 CYS 55 H -0.21 0.55 0.18 -0.55 8.50 8.47 3kawB1 CYS 55 HA -0.10 -0.10 0.45 -0.75 4.58 4.08 3kawB1 CYS 55 HB2 -0.36 -0.00 0.15 -0.04 2.97 2.71 3kawB1 CYS 55 HB3 -0.64 0.13 0.14 -0.04 2.97 2.56 3kawB1 THR 56 H -0.06 0.08 0.26 -0.55 8.28 8.01 3kawB1 THR 56 HA -0.06 0.26 0.59 -0.75 4.39 4.42 3kawB1 THR 56 HB -0.03 -0.06 0.06 -0.04 4.32 4.26 3kawB1 THR 56 HG23 -0.03 0.00 0.11 -0.04 1.22 1.27 3kawB1 GLU 57 H -0.06 -0.04 -0.22 -0.55 8.60 7.73 3kawB1 GLU 57 HA -0.02 0.30 0.99 -0.75 4.29 4.80 3kawB1 GLU 57 HB2 -0.00 -0.04 -0.01 -0.04 2.09 2.00 3kawB1 GLU 57 HB3 -0.00 0.02 0.12 -0.04 1.99 2.08 3kawB1 GLU 57 HG2 -0.01 0.11 -0.19 -0.04 2.34 2.20 3kawB1 GLU 57 HG3 -0.01 -0.11 -0.07 -0.04 2.34 2.11 3kawB1 SER 58 H -0.11 0.13 -0.25 -0.55 8.46 7.69 3kawB1 SER 58 HA 0.04 0.01 0.37 -0.75 4.49 4.15 3kawB1 SER 58 HB2 -0.01 -0.08 0.01 -0.04 3.95 3.82 3kawB1 SER 58 HB3 -0.38 -0.02 0.02 -0.04 3.93 3.51 3kawB1 SER 59 H 0.04 0.02 0.17 -0.55 8.46 8.15 3kawB1 SER 59 HA -0.00 0.31 0.81 -0.75 4.49 4.86 3kawB1 SER 59 HB2 -0.00 -0.07 0.20 -0.04 3.95 4.04 3kawB1 SER 59 HB3 0.00 0.17 0.09 -0.04 3.93 4.16 3kawB1 ARG 60 H 0.00 0.21 0.17 -0.55 8.46 8.29 3kawB1 ARG 60 HA 0.01 0.15 0.40 -0.75 4.34 4.16 3kawB1 ARG 60 HB2 0.00 0.06 0.17 -0.04 1.90 2.09 3kawB1 ARG 60 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 3kawB1 ARG 60 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.57 3kawB1 ARG 60 HG3 0.01 0.05 0.05 -0.04 1.67 1.73 3kawB1 ARG 60 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 3kawB1 ARG 60 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3kawB1 GLU 61 H 0.00 0.10 -0.04 -0.55 8.60 8.12 3kawB1 GLU 61 HA 0.03 0.10 0.39 -0.75 4.29 4.06 3kawB1 GLU 61 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 3kawB1 GLU 61 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.96 3kawB1 GLU 61 HG2 -0.12 0.05 -0.02 -0.04 2.34 2.22 3kawB1 GLU 61 HG3 -0.32 0.03 -0.27 -0.04 2.34 1.74 3kawB1 GLN 62 H -0.00 0.03 -0.25 -0.55 8.47 7.70 3kawB1 GLN 62 HA -0.06 0.09 0.38 -0.75 4.36 4.02 3kawB1 GLN 62 HB2 0.13 -0.07 0.12 -0.04 2.15 2.29 3kawB1 GLN 62 HB3 0.21 0.08 0.01 -0.04 2.02 2.28 3kawB1 GLN 62 HG2 -0.03 0.22 -0.02 -0.04 2.40 2.53 3kawB1 GLN 62 HG3 -0.01 -0.15 0.07 -0.04 2.39 2.26 3kawB1 GLN 62 HE21 0.07 -0.03 0.04 -0.04 6.97 7.00 3kawB1 GLN 62 HE22 0.02 0.52 0.18 -0.04 7.69 8.37 3kawB1 ARG 63 H 0.07 0.54 -0.18 -0.55 8.46 8.34 3kawB1 ARG 63 HA 0.16 0.03 0.49 -0.75 4.34 4.27 3kawB1 ARG 63 HB2 0.03 0.06 0.14 -0.04 1.90 2.10 3kawB1 ARG 63 HB3 0.03 -0.02 0.01 -0.04 1.80 1.78 3kawB1 ARG 63 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 3kawB1 ARG 63 HG3 -0.00 0.06 -0.09 -0.04 1.67 1.60 3kawB1 ARG 63 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.16 3kawB1 ARG 63 HD3 -0.05 0.13 -0.03 -0.04 3.22 3.22 3kawB1 GLN 64 H 0.08 0.58 -0.12 -0.55 8.47 8.47 3kawB1 GLN 64 HA 0.04 0.02 0.46 -0.75 4.36 4.13 3kawB1 GLN 64 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 3kawB1 GLN 64 HB3 0.12 0.12 0.20 -0.04 2.02 2.42 3kawB1 GLN 64 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 3kawB1 GLN 64 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 3kawB1 GLN 64 HE21 -0.36 -0.00 -0.15 -0.04 6.97 6.42 3kawB1 GLN 64 HE22 -0.13 -0.08 -0.34 -0.04 7.69 7.10 3kawB1 HIS 65 H 0.25 0.46 -0.18 -0.55 8.41 8.40 3kawB1 HIS 65 HA -0.02 0.03 0.43 -0.75 4.63 4.31 3kawB1 HIS 65 HB2 0.02 0.10 0.19 -0.04 3.26 3.52 3kawB1 HIS 65 HB3 -0.00 -0.04 -0.04 -0.04 3.20 3.09 3kawB1 HIS 65 HD2 0.03 0.17 -0.25 -0.04 6.97 6.88 3kawB1 HIS 65 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 3kawB1 ALA 66 H 0.14 0.57 -0.04 -0.55 8.40 8.52 3kawB1 ALA 66 HA 0.03 0.04 0.52 -0.75 4.34 4.19 3kawB1 ALA 66 HB3 0.14 0.03 0.14 -0.04 1.41 1.68 3kawB1 GLY 67 H 0.07 0.62 -0.16 -0.55 8.43 8.41 3kawB1 GLY 67 HA2 0.03 0.04 0.44 -0.51 4.01 4.00 3kawB1 GLY 67 HA3 0.02 0.11 0.32 -0.51 4.01 3.95 3kawB1 ASP 68 H -0.01 0.60 -0.10 -0.55 8.40 8.33 3kawB1 ASP 68 HA -0.04 0.02 0.47 -0.75 4.63 4.32 3kawB1 ASP 68 HB2 -0.13 0.10 0.13 -0.04 2.71 2.77 3kawB1 ASP 68 HB3 -0.15 -0.07 0.03 -0.04 2.70 2.47 3kawB1 CYS 69 H -0.02 0.43 -0.35 -0.55 8.50 8.02 3kawB1 CYS 69 HA -0.01 -0.00 0.39 -0.75 4.58 4.21 3kawB1 CYS 69 HB2 0.01 0.15 0.11 -0.04 2.97 3.20 3kawB1 CYS 69 HB3 -0.00 0.08 0.12 -0.04 2.97 3.13 3kawB1 ALA 70 H -0.02 0.40 -0.36 -0.55 8.40 7.88 3kawB1 ALA 70 HA -0.05 0.04 0.41 -0.75 4.34 3.98 3kawB1 ALA 70 HB3 -0.01 0.05 0.12 -0.04 1.41 1.54 3kawB1 ASP 71 H -0.02 0.44 -0.12 -0.55 8.40 8.15 3kawB1 ASP 71 HA -0.02 0.03 0.43 -0.75 4.63 4.32 3kawB1 ASP 71 HB2 -0.02 0.09 0.14 -0.04 2.71 2.87 3kawB1 ASP 71 HB3 -0.01 -0.05 0.05 -0.04 2.70 2.64 3kawB1 LEU 72 H -0.03 0.59 -0.20 -0.55 8.37 8.18 3kawB1 LEU 72 HA 0.01 0.01 0.47 -0.75 4.35 4.08 3kawB1 LEU 72 HB2 0.00 0.11 0.17 -0.04 1.64 1.89 3kawB1 LEU 72 HB3 0.05 -0.08 0.00 -0.04 1.64 1.57 3kawB1 LEU 72 HG -0.01 0.05 0.04 -0.04 1.64 1.68 3kawB1 LEU 72 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 3kawB1 LEU 72 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 3kawB1 CYS 73 H -0.11 0.60 -0.18 -0.55 8.50 8.27 3kawB1 CYS 73 HA -0.28 -0.02 0.43 -0.75 4.58 3.96 3kawB1 CYS 73 HB2 -0.20 0.17 0.14 -0.04 2.97 3.04 3kawB1 CYS 73 HB3 -0.35 -0.03 0.06 -0.04 2.97 2.62 3kawB1 ARG 74 H -0.06 0.34 -0.46 -0.55 8.46 7.72 3kawB1 ARG 74 HA -0.03 0.01 0.40 -0.75 4.34 3.97 3kawB1 ARG 74 HB2 -0.03 0.15 0.15 -0.04 1.90 2.13 3kawB1 ARG 74 HB3 -0.02 0.20 0.18 -0.04 1.80 2.12 3kawB1 ARG 74 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.57 3kawB1 ARG 74 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 3kawB1 ARG 74 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 3kawB1 ARG 74 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 3kawB1 LEU 75 H -0.01 0.49 -0.09 -0.55 8.37 8.22 3kawB1 LEU 75 HA 0.02 0.00 0.39 -0.75 4.35 4.01 3kawB1 LEU 75 HB2 0.02 0.02 0.14 -0.04 1.64 1.78 3kawB1 LEU 75 HB3 0.03 0.21 0.22 -0.04 1.64 2.06 3kawB1 LEU 75 HG 0.06 -0.04 -0.28 -0.04 1.64 1.34 3kawB1 LEU 75 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 3kawB1 LEU 75 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 3kawB1 ALA 76 H 0.02 0.55 -0.14 -0.55 8.40 8.29 3kawB1 ALA 76 HA 0.09 -0.03 0.32 -0.75 4.34 3.97 3kawB1 ALA 76 HB3 0.13 0.04 0.01 -0.04 1.41 1.55 3kawB1 ALA 77 H 0.00 0.73 -0.12 -0.55 8.40 8.47 3kawB1 ALA 77 HA 0.05 -0.02 0.43 -0.75 4.34 4.05 3kawB1 ALA 77 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 3kawB1 LEU 78 H 0.02 0.59 -0.24 -0.55 8.37 8.19 3kawB1 LEU 78 HA 0.01 -0.00 0.43 -0.75 4.35 4.03 3kawB1 LEU 78 HB2 0.02 0.25 0.18 -0.04 1.64 2.05 3kawB1 LEU 78 HB3 0.03 0.03 0.08 -0.04 1.64 1.74 3kawB1 LEU 78 HG 0.01 -0.05 0.02 -0.04 1.64 1.58 3kawB1 LEU 78 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3kawB1 LEU 78 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3kawB1 LEU 79 H 0.05 0.56 -0.08 -0.55 8.37 8.35 3kawB1 LEU 79 HA 0.02 0.03 0.54 -0.75 4.35 4.19 3kawB1 LEU 79 HB2 0.08 0.10 0.08 -0.04 1.64 1.86 3kawB1 LEU 79 HB3 0.07 -0.16 0.05 -0.04 1.64 1.56 3kawB1 LEU 79 HG 0.07 0.28 0.04 -0.04 1.64 1.98 3kawB1 LEU 79 HD13 0.15 -0.03 -0.12 -0.04 0.93 0.88 3kawB1 LEU 79 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 3kawB1 LEU 80 H 0.05 0.58 -0.18 -0.55 8.37 8.27 3kawB1 LEU 80 HA 0.04 0.01 0.50 -0.75 4.35 4.14 3kawB1 LEU 80 HB2 0.06 0.14 0.22 -0.04 1.64 2.01 3kawB1 LEU 80 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.59 3kawB1 LEU 80 HG 0.06 0.04 0.04 -0.04 1.64 1.74 3kawB1 LEU 80 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 3kawB1 LEU 80 HD23 0.13 0.02 -0.28 -0.04 0.89 0.72 3kawB1 GLU 81 H 0.02 0.61 -0.08 -0.55 8.60 8.61 3kawB1 GLU 81 HA 0.01 0.00 0.39 -0.75 4.29 3.94 3kawB1 GLU 81 HB2 0.01 0.16 0.20 -0.04 2.09 2.43 3kawB1 GLU 81 HB3 0.00 -0.05 0.00 -0.04 1.99 1.90 3kawB1 GLU 81 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 3kawB1 GLU 81 HG3 0.02 0.12 0.11 -0.04 2.34 2.54 3kawB1 ARG 82 H 0.00 0.35 -0.19 -0.55 8.46 8.06 3kawB1 ARG 82 HA -0.02 0.09 0.48 -0.75 4.34 4.14 3kawB1 ARG 82 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.93 3kawB1 ARG 82 HB3 -0.04 -0.04 0.13 -0.04 1.80 1.81 3kawB1 ARG 82 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.60 3kawB1 ARG 82 HG3 -0.01 0.20 0.10 -0.04 1.67 1.92 3kawB1 ARG 82 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 3kawB1 ARG 82 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 3kawB1 ARG 83 H -0.00 0.30 -0.93 -0.55 8.46 7.28 3kawB1 ARG 83 HA 0.00 0.04 0.31 -0.75 4.34 3.94 3kawB1 ARG 83 HB2 -0.01 0.02 -0.41 -0.04 1.90 1.45 3kawB1 ARG 83 HB3 -0.02 -0.05 0.22 -0.04 1.80 1.92 3kawB1 ARG 83 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.59 3kawB1 ARG 83 HG3 -0.00 -0.06 0.07 -0.04 1.67 1.64 3kawB1 ARG 83 HD2 0.01 -0.06 0.10 -0.04 3.22 3.22 3kawB1 ARG 83 HD3 0.00 0.29 0.07 -0.04 3.22 3.55 3kawB1 SER 84 H -0.01 0.45 -0.15 -0.55 8.46 8.19 3kawB1 SER 84 HA -0.12 0.17 0.40 -0.75 4.49 4.19 3kawB1 SER 84 HB2 -0.07 0.07 0.09 -0.04 3.95 4.00 3kawB1 SER 84 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 3kawB1 PRO 85 HA 0.02 0.16 0.48 -0.51 4.44 4.59 3kawB1 PRO 85 HB2 0.03 0.01 0.11 -0.04 2.28 2.39 3kawB1 PRO 85 HB3 -0.06 0.07 0.16 -0.04 2.02 2.15 3kawB1 PRO 85 HG2 -0.76 -0.01 0.01 -0.04 2.03 1.23 3kawB1 PRO 85 HG3 -0.33 0.05 0.09 -0.04 2.03 1.80 3kawB1 PRO 85 HD2 -0.39 0.04 0.24 -0.04 3.68 3.53 3kawB1 PRO 85 HD3 -0.19 0.24 0.24 -0.04 3.65 3.90 3kawB1 TRP 86 H 0.04 0.02 -0.59 -0.55 7.97 6.89 3kawB1 TRP 86 HA 0.01 0.19 0.77 -0.75 4.62 4.84 3kawB1 TRP 86 HB2 0.01 0.01 -0.03 -0.04 3.23 3.18 3kawB1 TRP 86 HB3 0.01 -0.03 0.07 -0.04 3.23 3.24 3kawB1 TRP 86 HD1 0.00 0.16 -0.39 -0.04 7.22 6.95 3kawB1 TRP 86 HE1 0.00 0.02 -0.05 -0.04 10.20 10.14 3kawB1 TRP 86 HE3 0.01 -0.01 -0.03 -0.04 7.59 7.52 3kawB1 TRP 86 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 3kawB1 TRP 86 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 3kawB1 TRP 86 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 3kawB1 ALA 87 H 0.12 0.51 -0.23 -0.55 8.40 8.25 3kawB1 ALA 87 HA 0.12 -0.04 0.32 -0.75 4.34 3.99 3kawB1 ALA 87 HB3 0.06 0.06 -0.07 -0.04 1.41 1.42 3kawB1 PRO 88 HA 0.04 0.07 0.42 -0.51 4.44 4.46 3kawB1 PRO 88 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 3kawB1 PRO 88 HB3 0.03 0.29 0.17 -0.04 2.02 2.47 3kawB1 PRO 88 HG2 0.09 -0.03 -0.03 -0.04 2.03 2.03 3kawB1 PRO 88 HG3 0.06 0.09 0.02 -0.04 2.03 2.16 3kawB1 PRO 88 HD2 0.12 -0.01 -0.40 -0.04 3.68 3.34 3kawB1 PRO 88 HD3 0.06 0.17 0.03 -0.04 3.65 3.87 3kawB1 ALA 89 H 0.09 0.27 -0.34 -0.55 8.40 7.86 3kawB1 ALA 89 HA 0.01 0.04 0.45 -0.75 4.34 4.09 3kawB1 ALA 89 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 3kawB1 ALA 90 H 0.09 0.44 -0.14 -0.55 8.40 8.25 3kawB1 ALA 90 HA 0.06 0.02 0.53 -0.75 4.34 4.21 3kawB1 ALA 90 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 3kawB1 CYS 91 H 0.08 0.62 -0.07 -0.55 8.50 8.58 3kawB1 CYS 91 HA 0.19 -0.01 0.46 -0.75 4.58 4.46 3kawB1 CYS 91 HB2 0.04 0.11 0.12 -0.04 2.97 3.20 3kawB1 CYS 91 HB3 -0.01 -0.01 -0.04 -0.04 2.97 2.87 3kawB1 GLU 92 H 0.03 0.53 -0.22 -0.55 8.60 8.39 3kawB1 GLU 92 HA -0.02 0.04 0.38 -0.75 4.29 3.93 3kawB1 GLU 92 HB2 -0.01 0.10 0.12 -0.04 2.09 2.27 3kawB1 GLU 92 HB3 -0.00 0.11 0.15 -0.04 1.99 2.21 3kawB1 GLU 92 HG2 -0.04 -0.05 -0.17 -0.04 2.34 2.03 3kawB1 GLU 92 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 3kawB1 LEU 93 H 0.03 0.38 -0.20 -0.55 8.37 8.03 3kawB1 LEU 93 HA -0.04 0.03 0.44 -0.75 4.35 4.02 3kawB1 LEU 93 HB2 0.03 0.09 0.16 -0.04 1.64 1.88 3kawB1 LEU 93 HB3 0.07 0.09 0.14 -0.04 1.64 1.90 3kawB1 LEU 93 HG 0.08 0.00 0.02 -0.04 1.64 1.70 3kawB1 LEU 93 HD13 0.22 -0.02 -0.15 -0.04 0.93 0.95 3kawB1 LEU 93 HD23 0.06 -0.01 0.04 -0.04 0.89 0.94 3kawB1 ALA 94 H 0.12 0.55 -0.16 -0.55 8.40 8.37 3kawB1 ALA 94 HA 0.17 -0.02 0.32 -0.75 4.34 4.05 3kawB1 ALA 94 HB3 0.21 0.03 -0.01 -0.04 1.41 1.60 3kawB1 ALA 95 H 0.13 0.68 -0.22 -0.55 8.40 8.44 3kawB1 ALA 95 HA 0.18 -0.02 0.43 -0.75 4.34 4.18 3kawB1 ALA 95 HB3 -0.11 0.03 0.10 -0.04 1.41 1.40 3kawB1 ARG 96 H -0.04 0.53 -0.23 -0.55 8.46 8.17 3kawB1 ARG 96 HA -0.11 0.00 0.40 -0.75 4.34 3.88 3kawB1 ARG 96 HB2 -0.17 0.10 0.16 -0.04 1.90 1.95 3kawB1 ARG 96 HB3 -0.36 0.17 0.21 -0.04 1.80 1.77 3kawB1 ARG 96 HG2 -0.55 -0.04 -0.15 -0.04 1.67 0.88 3kawB1 ARG 96 HG3 -0.22 -0.03 0.04 -0.04 1.67 1.42 3kawB1 ARG 96 HD2 -0.20 0.00 -0.00 -0.04 3.22 2.98 3kawB1 ARG 96 HD3 -0.49 0.01 0.01 -0.04 3.22 2.71 3kawB1 TYR 97 H -0.02 0.47 -0.15 -0.55 8.29 8.04 3kawB1 TYR 97 HA -0.02 0.06 0.68 -0.75 4.56 4.53 3kawB1 TYR 97 HB2 -0.01 0.11 0.07 -0.04 3.06 3.19 3kawB1 TYR 97 HB3 -0.07 -0.04 0.03 -0.04 2.98 2.86 3kawB1 TYR 97 HD2 -0.05 0.01 -0.01 -0.04 7.15 7.06 3kawB1 TYR 97 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 3kawB1 ALA 98 H 0.14 0.52 -0.15 -0.55 8.40 8.36 3kawB1 ALA 98 HA 0.10 0.01 0.48 -0.75 4.34 4.17 3kawB1 ALA 98 HB3 0.24 0.04 0.13 -0.04 1.41 1.78 3kawB1 LEU 99 H 0.06 0.55 -0.17 -0.55 8.37 8.27 3kawB1 LEU 99 HA 0.04 0.05 0.51 -0.75 4.35 4.20 3kawB1 LEU 99 HB2 0.02 -0.04 0.05 -0.04 1.64 1.62 3kawB1 LEU 99 HB3 0.02 0.05 0.08 -0.04 1.64 1.74 3kawB1 LEU 99 HG -0.00 0.25 0.13 -0.04 1.64 1.97 3kawB1 LEU 99 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.66 3kawB1 LEU 99 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 3kawB1 ALA 100 H 0.07 0.26 -0.33 -0.55 8.40 7.85 3kawB1 ALA 100 HA 0.09 0.03 0.43 -0.75 4.34 4.14 3kawB1 ALA 100 HB3 0.14 0.05 0.14 -0.04 1.41 1.69 3kawB1 CYS 101 H 0.10 0.41 -0.45 -0.55 8.50 8.01 3kawB1 CYS 101 HA 0.22 -0.01 0.49 -0.75 4.58 4.52 3kawB1 CYS 101 HB2 0.07 0.13 0.08 -0.04 2.97 3.21 3kawB1 CYS 101 HB3 0.04 0.13 0.10 -0.04 2.97 3.21 3kawB1 ALA 102 H 0.05 0.47 -0.11 -0.55 8.40 8.25 3kawB1 ALA 102 HA -0.02 -0.05 0.42 -0.75 4.34 3.94 3kawB1 ALA 102 HB3 0.02 0.03 0.16 -0.04 1.41 1.57 3kawB1 GLU 103 H 0.04 0.43 -0.37 -0.55 8.60 8.15 3kawB1 GLU 103 HA 0.01 0.05 0.53 -0.75 4.29 4.13 3kawB1 GLU 103 HB2 0.05 0.07 0.16 -0.04 2.09 2.33 3kawB1 GLU 103 HB3 0.02 -0.05 0.00 -0.04 1.99 1.93 3kawB1 GLU 103 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 3kawB1 GLU 103 HG3 0.03 0.16 0.03 -0.04 2.34 2.52 3kawB1 ARG 104 H 0.04 0.45 -0.04 -0.55 8.46 8.35 3kawB1 ARG 104 HA -0.05 0.07 0.50 -0.75 4.34 4.11 3kawB1 ARG 104 HB2 -0.08 0.19 0.20 -0.04 1.90 2.17 3kawB1 ARG 104 HB3 -0.22 -0.08 -0.04 -0.04 1.80 1.41 3kawB1 ARG 104 HG2 -0.50 -0.09 -0.03 -0.04 1.67 1.01 3kawB1 ARG 104 HG3 -0.14 -0.02 0.05 -0.04 1.67 1.53 3kawB1 ARG 104 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3kawB1 ARG 104 HD3 0.07 0.17 0.07 -0.04 3.22 3.49 3kawB1 CYS 105 H -0.06 0.59 -0.17 -0.55 8.50 8.31 3kawB1 CYS 105 HA -0.10 0.11 0.87 -0.75 4.58 4.71 3kawB1 CYS 105 HB2 -0.23 0.19 0.04 -0.04 2.97 2.93 3kawB1 CYS 105 HB3 -0.61 -0.09 0.09 -0.04 2.97 2.32 3kawB1 ASP 106 H -0.05 0.26 -0.26 -0.55 8.40 7.81 3kawB1 ASP 106 HA -0.04 0.03 0.40 -0.75 4.63 4.26 3kawB1 ASP 106 HB2 -0.02 0.54 0.28 -0.04 2.71 3.46 3kawB1 ASP 106 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 3kawB1 GLY 107 H -0.00 0.28 0.08 -0.55 8.43 8.24 3kawB1 GLY 107 HA2 0.01 0.09 0.39 -0.51 4.01 3.99 3kawB1 GLY 107 HA3 0.02 0.02 0.33 -0.51 4.01 3.88 3kawB1 ASP 108 H 0.02 0.15 0.15 -0.55 8.40 8.17 3kawB1 ASP 108 HA 0.01 0.15 0.55 -0.75 4.63 4.59 3kawB1 ASP 108 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 3kawB1 ASP 108 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 3kawB1 GLU 109 H 0.03 0.01 -0.09 -0.55 8.60 8.01 3kawB1 GLU 109 HA 0.02 0.17 0.45 -0.75 4.29 4.17 3kawB1 GLU 109 HB2 0.05 -0.05 0.03 -0.04 2.09 2.08 3kawB1 GLU 109 HB3 0.04 -0.00 0.05 -0.04 1.99 2.03 3kawB1 GLU 109 HG2 0.02 0.07 0.05 -0.04 2.34 2.44 3kawB1 GLU 109 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 3kawB1 PRO 110 HA 0.02 0.11 0.42 -0.51 4.44 4.48 3kawB1 PRO 110 HB2 0.02 0.06 0.02 -0.04 2.28 2.35 3kawB1 PRO 110 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 3kawB1 PRO 110 HG2 0.03 -0.11 0.13 -0.04 2.03 2.04 3kawB1 PRO 110 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 3kawB1 PRO 110 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 3kawB1 PRO 110 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 3kawB1 LEU 111 H 0.05 0.14 -0.11 -0.55 8.37 7.91 3kawB1 LEU 111 HA 0.08 0.09 0.40 -0.75 4.35 4.17 3kawB1 LEU 111 HB2 0.05 -0.02 0.08 -0.04 1.64 1.71 3kawB1 LEU 111 HB3 0.13 0.03 -0.06 -0.04 1.64 1.70 3kawB1 LEU 111 HG 0.14 0.01 0.00 -0.04 1.64 1.75 3kawB1 LEU 111 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 3kawB1 LEU 111 HD23 -0.03 0.04 -0.02 -0.04 0.89 0.84 3kawB1 GLU 112 H 0.09 0.16 -0.53 -0.55 8.60 7.77 3kawB1 GLU 112 HA 0.04 0.15 0.65 -0.75 4.29 4.38 3kawB1 GLU 112 HB2 0.06 0.02 -0.03 -0.04 2.09 2.11 3kawB1 GLU 112 HB3 0.03 0.12 -0.12 -0.04 1.99 1.98 3kawB1 GLU 112 HG2 0.25 0.17 -0.03 -0.04 2.34 2.70 3kawB1 GLU 112 HG3 0.21 -0.17 -0.10 -0.04 2.34 2.25 3kawB1 ARG 113 H 0.03 0.48 0.00 -0.55 8.46 8.42 3kawB1 ARG 113 HA -0.00 0.03 0.60 -0.75 4.34 4.22 3kawB1 ARG 113 HB2 0.01 -0.05 0.06 -0.04 1.90 1.87 3kawB1 ARG 113 HB3 0.01 0.23 0.10 -0.04 1.80 2.10 3kawB1 ARG 113 HG2 0.02 -0.00 0.04 -0.04 1.67 1.69 3kawB1 ARG 113 HG3 0.02 -0.01 -0.09 -0.04 1.67 1.55 3kawB1 ARG 113 HD2 0.01 0.10 -0.04 -0.04 3.22 3.25 3kawB1 ARG 113 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 3kawB1 GLU 114 H 0.02 0.63 -0.05 -0.55 8.60 8.66 3kawB1 GLU 114 HA 0.01 0.03 0.39 -0.75 4.29 3.97 3kawB1 GLU 114 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 3kawB1 GLU 114 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 3kawB1 GLU 114 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 3kawB1 GLU 114 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 3kawB1 CYS 115 H 0.00 0.31 -0.34 -0.55 8.50 7.92 3kawB1 CYS 115 HA -0.01 -0.01 0.32 -0.75 4.58 4.12 3kawB1 CYS 115 HB2 -0.04 0.12 0.06 -0.04 2.97 3.06 3kawB1 CYS 115 HB3 -0.18 0.13 0.12 -0.04 2.97 3.00 3kawB1 ALA 116 H -0.07 0.55 -0.13 -0.55 8.40 8.20 3kawB1 ALA 116 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 3kawB1 ALA 116 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 3kawB1 GLY 117 H -0.00 0.63 -0.39 -0.55 8.43 8.12 3kawB1 GLY 117 HA2 0.01 -0.01 0.50 -0.51 4.01 4.00 3kawB1 GLY 117 HA3 0.01 0.08 0.31 -0.51 4.01 3.91 3kawB1 ALA 118 H 0.01 0.68 -0.00 -0.55 8.40 8.54 3kawB1 ALA 118 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 3kawB1 ALA 118 HB3 0.02 0.01 -0.00 -0.04 1.41 1.39 3kawB1 CYS 119 H 0.03 0.60 -0.19 -0.55 8.50 8.38 3kawB1 CYS 119 HA 0.12 -0.00 0.42 -0.75 4.58 4.37 3kawB1 CYS 119 HB2 0.03 0.09 0.13 -0.04 2.97 3.17 3kawB1 CYS 119 HB3 0.07 0.08 -0.03 -0.04 2.97 3.05 3kawB1 ARG 120 H 0.04 0.54 -0.12 -0.55 8.46 8.37 3kawB1 ARG 120 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 3kawB1 ARG 120 HB2 0.02 0.09 0.17 -0.04 1.90 2.13 3kawB1 ARG 120 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 3kawB1 ARG 120 HG2 0.02 0.48 0.27 -0.04 1.67 2.40 3kawB1 ARG 120 HG3 0.01 -0.08 0.05 -0.04 1.67 1.61 3kawB1 ARG 120 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3kawB1 ARG 120 HD3 0.01 -0.06 0.03 -0.04 3.22 3.17 3kawB1 ARG 121 H 0.05 0.71 -0.08 -0.55 8.46 8.59 3kawB1 ARG 121 HA 0.02 -0.02 0.38 -0.75 4.34 3.97 3kawB1 ARG 121 HB2 0.06 0.12 0.14 -0.04 1.90 2.18 3kawB1 ARG 121 HB3 0.05 -0.05 0.00 -0.04 1.80 1.76 3kawB1 ARG 121 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 3kawB1 ARG 121 HG3 0.03 0.17 0.03 -0.04 1.67 1.86 3kawB1 ARG 121 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3kawB1 ARG 121 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3kawB1 PHE 122 H 0.19 0.54 -0.28 -0.55 8.34 8.24 3kawB1 PHE 122 HA 0.01 -0.01 0.40 -0.75 4.62 4.26 3kawB1 PHE 122 HB2 0.01 0.08 -0.04 -0.04 3.15 3.15 3kawB1 PHE 122 HB3 0.01 0.13 0.17 -0.04 3.06 3.33 3kawB1 PHE 122 HD2 0.01 0.02 -0.11 -0.04 7.28 7.16 3kawB1 PHE 122 HE2 0.01 -0.03 -0.28 -0.04 7.38 7.04 3kawB1 PHE 122 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.20 3kawB1 VAL 123 H 0.04 0.63 -0.05 -0.55 8.24 8.32 3kawB1 VAL 123 HA -0.33 -0.03 0.41 -0.75 4.13 3.42 3kawB1 VAL 123 HB -0.02 0.17 0.20 -0.04 2.12 2.43 3kawB1 VAL 123 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.74 3kawB1 VAL 123 HG23 0.06 0.02 0.07 -0.04 0.95 1.05 3kawB1 GLU 124 H -0.06 0.57 -0.23 -0.55 8.60 8.34 3kawB1 GLU 124 HA -0.06 -0.01 0.43 -0.75 4.29 3.89 3kawB1 GLU 124 HB2 -0.02 0.11 0.17 -0.04 2.09 2.31 3kawB1 GLU 124 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.86 3kawB1 GLU 124 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 3kawB1 GLU 124 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 3kawB1 ALA 125 H -0.12 0.46 -0.20 -0.55 8.40 7.99 3kawB1 ALA 125 HA -0.06 0.01 0.41 -0.75 4.34 3.95 3kawB1 ALA 125 HB3 -0.04 0.00 0.06 -0.04 1.41 1.38 3kawB1 CYS 126 H -0.28 0.36 -0.47 -0.55 8.50 7.57 3kawB1 CYS 126 HA -0.15 0.04 0.52 -0.75 4.58 4.23 3kawB1 CYS 126 HB2 -0.28 0.19 0.09 -0.04 2.97 2.92 3kawB1 CYS 126 HB3 -0.17 -0.08 -0.11 -0.04 2.97 2.57 3kawB1 ARG 127 H -0.11 0.34 -0.19 -0.55 8.46 7.96 3kawB1 ARG 127 HA -0.06 -0.04 0.31 -0.75 4.34 3.80 3kawB1 ARG 127 HB2 -0.05 0.15 0.13 -0.04 1.90 2.09 3kawB1 ARG 127 HB3 -0.04 -0.08 0.02 -0.04 1.80 1.66 3kawB1 ARG 127 HG2 -0.07 0.03 0.11 -0.04 1.67 1.70 3kawB1 ARG 127 HG3 -0.06 0.06 0.15 -0.04 1.67 1.79 3kawB1 ARG 127 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 3kawB1 ARG 127 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.10 3kawB1 PRO 128 HA -0.02 0.06 0.47 -0.51 4.44 4.44 3kawB1 PRO 128 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.21 3kawB1 PRO 128 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 3kawB1 PRO 128 HG2 -0.03 0.11 -0.05 -0.04 2.03 2.02 3kawB1 PRO 128 HG3 -0.03 -0.02 0.03 -0.04 2.03 1.98 3kawB1 PRO 128 HD2 -0.06 0.08 -0.59 -0.04 3.68 3.07 3kawB1 PRO 128 HD3 -0.04 0.09 0.04 -0.04 3.65 3.70 3kawB1 LEU 129 H -0.04 0.52 -0.52 -0.55 8.37 7.78 3kawB1 LEU 129 HA -0.01 0.12 0.78 -0.75 4.35 4.49 3kawB1 LEU 129 HB2 -0.03 0.13 0.09 -0.04 1.64 1.79 3kawB1 LEU 129 HB3 0.00 -0.12 0.17 -0.04 1.64 1.65 3kawB1 LEU 129 HG -0.01 0.02 -0.18 -0.04 1.64 1.43 3kawB1 LEU 129 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 3kawB1 LEU 129 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.76 3kawB1 LEU 130 H -0.02 0.45 -0.43 -0.55 8.37 7.83 3kawB1 LEU 130 HA -0.01 0.14 0.59 -0.75 4.35 4.31 3kawB1 LEU 130 HB2 -0.03 0.10 -0.01 -0.04 1.64 1.66 3kawB1 LEU 130 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 3kawB1 LEU 130 HG -0.03 0.09 -0.59 -0.04 1.64 1.07 3kawB1 LEU 130 HD13 -0.05 -0.03 -0.19 -0.04 0.93 0.61 3kawB1 LEU 130 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90