============================================================================= 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 20 0.840 20.640 13.628 0.434 -99.200 -91.000 HIS 34 0.900 25.220 9.002 8.230 -99.200 -91.000 TRP 55 1.040 48.996 20.037 12.093 -99.200 -91.000 TRP6 55 1.020 48.308 21.576 13.756 -99.200 -91.000 TYR 66 0.840 33.034 10.055 10.822 -99.200 -91.000 PHE 91 1.000 37.231 14.526 0.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kawA1 ALA 32 HA 0.00 0.05 0.26 -0.75 4.34 3.90 3kawA1 ALA 32 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 3kawA1 PRO 33 HA 0.00 0.10 0.50 -0.51 4.44 4.53 3kawA1 PRO 33 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.28 3kawA1 PRO 33 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 3kawA1 PRO 33 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 3kawA1 PRO 33 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 3kawA1 PRO 33 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 3kawA1 PRO 33 HD3 0.00 0.17 0.16 -0.04 3.65 3.94 3kawA1 GLU 34 H 0.01 0.15 -0.15 -0.55 8.60 8.06 3kawA1 GLU 34 HA 0.02 0.13 0.47 -0.75 4.29 4.15 3kawA1 GLU 34 HB2 0.01 -0.01 0.07 -0.04 2.09 2.13 3kawA1 GLU 34 HB3 0.02 0.06 0.04 -0.04 1.99 2.06 3kawA1 GLU 34 HG2 0.02 0.02 0.01 -0.04 2.34 2.34 3kawA1 GLU 34 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3kawA1 GLU 35 H 0.01 0.15 -0.19 -0.55 8.60 8.03 3kawA1 GLU 35 HA 0.02 0.05 0.40 -0.75 4.29 4.01 3kawA1 GLU 35 HB2 0.01 -0.01 0.10 -0.04 2.09 2.16 3kawA1 GLU 35 HB3 0.01 0.21 0.10 -0.04 1.99 2.27 3kawA1 GLU 35 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 3kawA1 GLU 35 HG3 0.02 -0.01 -0.13 -0.04 2.34 2.17 3kawA1 ARG 36 H 0.02 0.39 -0.27 -0.55 8.46 8.04 3kawA1 ARG 36 HA 0.02 0.01 0.41 -0.75 4.34 4.03 3kawA1 ARG 36 HB2 0.01 0.06 0.10 -0.04 1.90 2.02 3kawA1 ARG 36 HB3 0.01 0.14 0.15 -0.04 1.80 2.06 3kawA1 ARG 36 HG2 0.01 0.01 -0.17 -0.04 1.67 1.48 3kawA1 ARG 36 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 3kawA1 ARG 36 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 3kawA1 ARG 36 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3kawA1 CYS 37 H 0.03 0.43 -0.23 -0.55 8.50 8.18 3kawA1 CYS 37 HA 0.06 0.05 0.45 -0.75 4.58 4.38 3kawA1 CYS 37 HB2 -0.00 0.24 0.08 -0.04 2.97 3.24 3kawA1 CYS 37 HB3 0.05 0.05 0.18 -0.04 2.97 3.20 3kawA1 ARG 38 H 0.06 0.68 -0.04 -0.55 8.46 8.61 3kawA1 ARG 38 HA 0.10 0.01 0.43 -0.75 4.34 4.13 3kawA1 ARG 38 HB2 0.05 0.06 0.08 -0.04 1.90 2.05 3kawA1 ARG 38 HB3 0.04 0.07 0.12 -0.04 1.80 1.99 3kawA1 ARG 38 HG2 0.03 -0.07 -0.09 -0.04 1.67 1.50 3kawA1 ARG 38 HG3 0.04 -0.01 0.12 -0.04 1.67 1.78 3kawA1 ARG 38 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 3kawA1 ARG 38 HD3 0.02 0.03 -0.09 -0.04 3.22 3.14 3kawA1 LEU 39 H 0.05 0.65 -0.15 -0.55 8.37 8.37 3kawA1 LEU 39 HA 0.03 -0.02 0.41 -0.75 4.35 4.02 3kawA1 LEU 39 HB2 0.03 0.36 0.24 -0.04 1.64 2.24 3kawA1 LEU 39 HB3 0.04 0.03 0.01 -0.04 1.64 1.68 3kawA1 LEU 39 HG 0.02 -0.06 0.02 -0.04 1.64 1.58 3kawA1 LEU 39 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3kawA1 LEU 39 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 3kawA1 ALA 40 H 0.09 0.52 -0.25 -0.55 8.40 8.22 3kawA1 ALA 40 HA 0.08 -0.02 0.44 -0.75 4.34 4.09 3kawA1 ALA 40 HB3 0.16 0.03 0.04 -0.04 1.41 1.59 3kawA1 ALA 41 H 0.16 0.45 -0.34 -0.55 8.40 8.12 3kawA1 ALA 41 HA -0.39 -0.00 0.51 -0.75 4.34 3.71 3kawA1 ALA 41 HB3 -0.02 0.06 0.15 -0.04 1.41 1.56 3kawA1 GLN 42 H 0.01 0.62 -0.09 -0.55 8.47 8.46 3kawA1 GLN 42 HA -0.03 0.00 0.38 -0.75 4.36 3.96 3kawA1 GLN 42 HB2 0.01 0.17 0.21 -0.04 2.15 2.50 3kawA1 GLN 42 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 3kawA1 GLN 42 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 3kawA1 GLN 42 HG3 -0.00 -0.06 0.03 -0.04 2.39 2.32 3kawA1 GLN 42 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 3kawA1 GLN 42 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 3kawA1 ALA 43 H 0.01 0.49 -0.17 -0.55 8.40 8.19 3kawA1 ALA 43 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 3kawA1 ALA 43 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3kawA1 CYS 44 H -0.03 0.51 -0.30 -0.55 8.50 8.14 3kawA1 CYS 44 HA -0.01 -0.05 0.35 -0.75 4.58 4.11 3kawA1 CYS 44 HB2 -0.02 0.19 0.09 -0.04 2.97 3.19 3kawA1 CYS 44 HB3 -0.22 0.13 0.15 -0.04 2.97 3.00 3kawA1 ILE 45 H -0.08 0.55 -0.23 -0.55 8.25 7.94 3kawA1 ILE 45 HA -0.05 -0.02 0.43 -0.75 4.18 3.79 3kawA1 ILE 45 HB -0.04 0.16 0.17 -0.04 1.89 2.14 3kawA1 ILE 45 HG12 -0.09 0.04 0.04 -0.04 1.49 1.44 3kawA1 ILE 45 HG13 -0.13 0.29 0.08 -0.04 1.21 1.40 3kawA1 ILE 45 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.76 3kawA1 ILE 45 HD13 -0.06 -0.03 -0.25 -0.04 0.88 0.50 3kawA1 ARG 46 H -0.02 0.53 -0.13 -0.55 8.46 8.30 3kawA1 ARG 46 HA 0.00 -0.02 0.39 -0.75 4.34 3.97 3kawA1 ARG 46 HB2 0.00 0.13 0.23 -0.04 1.90 2.21 3kawA1 ARG 46 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.71 3kawA1 ARG 46 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 3kawA1 ARG 46 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 3kawA1 ARG 46 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 3kawA1 ARG 46 HD3 -0.00 0.12 -0.07 -0.04 3.22 3.24 3kawA1 ALA 47 H 0.00 0.70 -0.09 -0.55 8.40 8.47 3kawA1 ALA 47 HA 0.03 -0.04 0.34 -0.75 4.34 3.91 3kawA1 ALA 47 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 3kawA1 CYS 48 H 0.00 0.68 -0.07 -0.55 8.50 8.56 3kawA1 CYS 48 HA 0.05 -0.05 0.45 -0.75 4.58 4.28 3kawA1 CYS 48 HB2 0.00 0.11 0.20 -0.04 2.97 3.24 3kawA1 CYS 48 HB3 0.04 0.07 0.06 -0.04 2.97 3.10 3kawA1 GLU 49 H 0.03 0.60 -0.12 -0.55 8.60 8.56 3kawA1 GLU 49 HA 0.04 -0.01 0.42 -0.75 4.29 3.99 3kawA1 GLU 49 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 3kawA1 GLU 49 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 3kawA1 GLU 49 HG2 0.01 -0.09 0.03 -0.04 2.34 2.25 3kawA1 GLU 49 HG3 0.00 0.37 0.14 -0.04 2.34 2.82 3kawA1 ARG 50 H 0.04 0.62 -0.07 -0.55 8.46 8.51 3kawA1 ARG 50 HA 0.02 0.02 0.41 -0.75 4.34 4.04 3kawA1 ARG 50 HB2 0.05 0.15 0.13 -0.04 1.90 2.19 3kawA1 ARG 50 HB3 0.04 -0.10 0.01 -0.04 1.80 1.71 3kawA1 ARG 50 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 3kawA1 ARG 50 HG3 0.02 0.15 0.05 -0.04 1.67 1.84 3kawA1 ARG 50 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 3kawA1 ARG 50 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3kawA1 TYR 51 H 0.17 0.46 -0.38 -0.55 8.29 7.98 3kawA1 TYR 51 HA 0.00 -0.09 0.47 -0.75 4.56 4.19 3kawA1 TYR 51 HB2 0.01 0.09 0.11 -0.04 3.06 3.23 3kawA1 TYR 51 HB3 0.01 0.22 0.28 -0.04 2.98 3.44 3kawA1 TYR 51 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.95 3kawA1 TYR 51 HE2 0.00 -0.03 -0.12 -0.04 6.85 6.66 3kawA1 LEU 52 H 0.17 0.66 0.13 -0.55 8.37 8.78 3kawA1 LEU 52 HA -0.22 -0.01 0.34 -0.75 4.35 3.70 3kawA1 LEU 52 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 3kawA1 LEU 52 HB3 0.11 -0.08 0.12 -0.04 1.64 1.76 3kawA1 LEU 52 HG 0.07 0.19 0.15 -0.04 1.64 2.01 3kawA1 LEU 52 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 3kawA1 LEU 52 HD23 0.05 -0.04 -0.14 -0.04 0.89 0.72 3kawA1 ALA 53 H -0.02 0.28 -0.59 -0.55 8.40 7.53 3kawA1 ALA 53 HA -0.04 0.12 0.77 -0.75 4.34 4.44 3kawA1 ALA 53 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 3kawA1 LEU 54 H -0.04 0.49 0.05 -0.55 8.37 8.32 3kawA1 LEU 54 HA -0.04 0.20 1.00 -0.75 4.35 4.75 3kawA1 LEU 54 HB2 -0.01 0.28 0.22 -0.04 1.64 2.09 3kawA1 LEU 54 HB3 -0.02 -0.14 0.03 -0.04 1.64 1.47 3kawA1 LEU 54 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 3kawA1 LEU 54 HD13 -0.01 -0.00 -0.22 -0.04 0.93 0.65 3kawA1 LEU 54 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 3kawA1 CYS 55 H -0.17 0.64 0.23 -0.55 8.50 8.65 3kawA1 CYS 55 HA -0.09 -0.07 0.51 -0.75 4.58 4.18 3kawA1 CYS 55 HB2 -0.30 -0.03 0.14 -0.04 2.97 2.74 3kawA1 CYS 55 HB3 -0.64 0.15 0.07 -0.04 2.97 2.51 3kawA1 THR 56 H -0.06 0.03 0.22 -0.55 8.28 7.92 3kawA1 THR 56 HA -0.07 0.32 0.90 -0.75 4.39 4.78 3kawA1 THR 56 HB -0.03 -0.00 0.17 -0.04 4.32 4.41 3kawA1 THR 56 HG23 -0.04 0.07 -0.07 -0.04 1.22 1.15 3kawA1 GLU 57 H -0.07 -0.04 0.04 -0.55 8.60 7.98 3kawA1 GLU 57 HA -0.02 0.27 0.87 -0.75 4.29 4.65 3kawA1 GLU 57 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 3kawA1 GLU 57 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 3kawA1 GLU 57 HG2 -0.01 0.11 -0.10 -0.04 2.34 2.30 3kawA1 GLU 57 HG3 -0.02 -0.15 -0.05 -0.04 2.34 2.08 3kawA1 SER 58 H -0.13 0.02 -0.20 -0.55 8.46 7.61 3kawA1 SER 58 HA 0.02 0.02 0.38 -0.75 4.49 4.16 3kawA1 SER 58 HB2 -0.07 -0.04 -0.03 -0.04 3.95 3.78 3kawA1 SER 58 HB3 -0.43 -0.03 -0.02 -0.04 3.93 3.41 3kawA1 SER 59 H 0.03 0.04 0.18 -0.55 8.46 8.16 3kawA1 SER 59 HA -0.01 0.28 0.74 -0.75 4.49 4.74 3kawA1 SER 59 HB2 -0.00 -0.05 0.20 -0.04 3.95 4.05 3kawA1 SER 59 HB3 0.00 0.17 0.12 -0.04 3.93 4.18 3kawA1 ARG 60 H 0.00 0.20 0.17 -0.55 8.46 8.28 3kawA1 ARG 60 HA 0.01 0.16 0.41 -0.75 4.34 4.16 3kawA1 ARG 60 HB2 0.00 0.06 0.17 -0.04 1.90 2.09 3kawA1 ARG 60 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 3kawA1 ARG 60 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 3kawA1 ARG 60 HG3 0.00 0.05 0.05 -0.04 1.67 1.74 3kawA1 ARG 60 HD2 0.00 0.03 0.00 -0.04 3.22 3.22 3kawA1 ARG 60 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 3kawA1 GLU 61 H 0.01 0.12 -0.02 -0.55 8.60 8.16 3kawA1 GLU 61 HA 0.06 0.10 0.43 -0.75 4.29 4.13 3kawA1 GLU 61 HB2 -0.03 -0.00 0.08 -0.04 2.09 2.10 3kawA1 GLU 61 HB3 -0.06 0.07 0.00 -0.04 1.99 1.97 3kawA1 GLU 61 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 3kawA1 GLU 61 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 3kawA1 GLN 62 H 0.00 0.08 -0.39 -0.55 8.47 7.62 3kawA1 GLN 62 HA -0.08 0.13 0.49 -0.75 4.36 4.15 3kawA1 GLN 62 HB2 0.10 -0.02 0.11 -0.04 2.15 2.30 3kawA1 GLN 62 HB3 0.23 0.06 0.01 -0.04 2.02 2.28 3kawA1 GLN 62 HG2 -0.04 0.20 -0.05 -0.04 2.40 2.47 3kawA1 GLN 62 HG3 -0.02 -0.14 0.03 -0.04 2.39 2.22 3kawA1 GLN 62 HE21 0.07 -0.03 0.05 -0.04 6.97 7.02 3kawA1 GLN 62 HE22 0.02 0.63 0.25 -0.04 7.69 8.54 3kawA1 ARG 63 H 0.06 0.41 -0.19 -0.55 8.46 8.18 3kawA1 ARG 63 HA 0.12 0.05 0.45 -0.75 4.34 4.20 3kawA1 ARG 63 HB2 0.02 0.17 0.14 -0.04 1.90 2.19 3kawA1 ARG 63 HB3 0.03 0.02 0.00 -0.04 1.80 1.80 3kawA1 ARG 63 HG2 0.00 -0.01 0.01 -0.04 1.67 1.64 3kawA1 ARG 63 HG3 0.00 -0.05 0.08 -0.04 1.67 1.66 3kawA1 ARG 63 HD2 -0.05 0.16 0.00 -0.04 3.22 3.28 3kawA1 ARG 63 HD3 -0.06 -0.04 -0.11 -0.04 3.22 2.97 3kawA1 GLN 64 H 0.08 0.38 -0.16 -0.55 8.47 8.22 3kawA1 GLN 64 HA 0.04 0.04 0.45 -0.75 4.36 4.14 3kawA1 GLN 64 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 3kawA1 GLN 64 HB3 0.12 0.06 0.17 -0.04 2.02 2.34 3kawA1 GLN 64 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 3kawA1 GLN 64 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 3kawA1 GLN 64 HE21 -0.27 0.01 -0.12 -0.04 6.97 6.55 3kawA1 GLN 64 HE22 -0.12 -0.05 -0.15 -0.04 7.69 7.33 3kawA1 HIS 65 H 0.26 0.50 -0.14 -0.55 8.41 8.49 3kawA1 HIS 65 HA -0.01 0.01 0.37 -0.75 4.63 4.24 3kawA1 HIS 65 HB2 0.03 0.07 0.22 -0.04 3.26 3.54 3kawA1 HIS 65 HB3 0.01 -0.04 0.01 -0.04 3.20 3.13 3kawA1 HIS 65 HD2 0.03 0.06 -0.32 -0.04 6.97 6.69 3kawA1 HIS 65 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.67 3kawA1 ALA 66 H 0.16 0.67 -0.11 -0.55 8.40 8.56 3kawA1 ALA 66 HA 0.05 0.01 0.45 -0.75 4.34 4.10 3kawA1 ALA 66 HB3 0.17 0.01 0.14 -0.04 1.41 1.69 3kawA1 GLY 67 H 0.07 0.63 -0.18 -0.55 8.43 8.40 3kawA1 GLY 67 HA2 0.02 0.03 0.46 -0.51 4.01 4.01 3kawA1 GLY 67 HA3 0.02 0.09 0.33 -0.51 4.01 3.95 3kawA1 ASP 68 H -0.01 0.75 -0.02 -0.55 8.40 8.58 3kawA1 ASP 68 HA -0.05 -0.01 0.46 -0.75 4.63 4.28 3kawA1 ASP 68 HB2 -0.11 0.13 0.15 -0.04 2.71 2.84 3kawA1 ASP 68 HB3 -0.16 -0.07 0.01 -0.04 2.70 2.44 3kawA1 CYS 69 H -0.01 0.64 -0.15 -0.55 8.50 8.42 3kawA1 CYS 69 HA -0.00 -0.02 0.37 -0.75 4.58 4.17 3kawA1 CYS 69 HB2 0.03 0.06 0.11 -0.04 2.97 3.13 3kawA1 CYS 69 HB3 0.01 0.10 0.16 -0.04 2.97 3.20 3kawA1 ALA 70 H -0.01 0.47 -0.31 -0.55 8.40 8.00 3kawA1 ALA 70 HA -0.05 0.00 0.39 -0.75 4.34 3.92 3kawA1 ALA 70 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 3kawA1 ASP 71 H -0.02 0.53 -0.08 -0.55 8.40 8.28 3kawA1 ASP 71 HA -0.02 0.01 0.47 -0.75 4.63 4.33 3kawA1 ASP 71 HB2 -0.03 0.11 0.19 -0.04 2.71 2.93 3kawA1 ASP 71 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.62 3kawA1 LEU 72 H -0.03 0.70 -0.09 -0.55 8.37 8.41 3kawA1 LEU 72 HA 0.01 -0.02 0.42 -0.75 4.35 4.00 3kawA1 LEU 72 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 3kawA1 LEU 72 HB3 0.07 -0.10 0.01 -0.04 1.64 1.58 3kawA1 LEU 72 HG -0.03 0.13 0.05 -0.04 1.64 1.75 3kawA1 LEU 72 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 3kawA1 LEU 72 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 3kawA1 CYS 73 H -0.10 0.69 -0.11 -0.55 8.50 8.43 3kawA1 CYS 73 HA -0.25 -0.02 0.45 -0.75 4.58 4.01 3kawA1 CYS 73 HB2 -0.21 0.15 0.12 -0.04 2.97 2.99 3kawA1 CYS 73 HB3 -0.39 -0.01 0.07 -0.04 2.97 2.60 3kawA1 ARG 74 H -0.06 0.41 -0.40 -0.55 8.46 7.86 3kawA1 ARG 74 HA -0.04 0.01 0.44 -0.75 4.34 4.00 3kawA1 ARG 74 HB2 -0.03 0.20 0.19 -0.04 1.90 2.22 3kawA1 ARG 74 HB3 -0.02 0.11 0.22 -0.04 1.80 2.08 3kawA1 ARG 74 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.57 3kawA1 ARG 74 HG3 -0.01 -0.07 0.00 -0.04 1.67 1.55 3kawA1 ARG 74 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3kawA1 ARG 74 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 3kawA1 LEU 75 H -0.01 0.62 0.02 -0.55 8.37 8.46 3kawA1 LEU 75 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 3kawA1 LEU 75 HB2 0.02 0.02 0.14 -0.04 1.64 1.78 3kawA1 LEU 75 HB3 0.03 0.17 0.19 -0.04 1.64 1.98 3kawA1 LEU 75 HG 0.04 -0.01 0.00 -0.04 1.64 1.64 3kawA1 LEU 75 HD13 0.07 -0.00 -0.29 -0.04 0.93 0.67 3kawA1 LEU 75 HD23 0.06 -0.02 0.03 -0.04 0.89 0.91 3kawA1 ALA 76 H 0.02 0.54 -0.25 -0.55 8.40 8.17 3kawA1 ALA 76 HA 0.08 -0.04 0.36 -0.75 4.34 3.99 3kawA1 ALA 76 HB3 0.12 0.04 -0.00 -0.04 1.41 1.52 3kawA1 ALA 77 H -0.00 0.66 -0.18 -0.55 8.40 8.33 3kawA1 ALA 77 HA 0.04 -0.04 0.43 -0.75 4.34 4.02 3kawA1 ALA 77 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3kawA1 LEU 78 H 0.02 0.59 -0.18 -0.55 8.37 8.26 3kawA1 LEU 78 HA 0.01 0.01 0.45 -0.75 4.35 4.07 3kawA1 LEU 78 HB2 0.03 0.17 0.17 -0.04 1.64 1.96 3kawA1 LEU 78 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 3kawA1 LEU 78 HG 0.01 0.14 -0.01 -0.04 1.64 1.74 3kawA1 LEU 78 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3kawA1 LEU 78 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 3kawA1 LEU 79 H 0.05 0.52 -0.10 -0.55 8.37 8.30 3kawA1 LEU 79 HA 0.03 0.03 0.48 -0.75 4.35 4.14 3kawA1 LEU 79 HB2 0.08 0.13 0.11 -0.04 1.64 1.92 3kawA1 LEU 79 HB3 0.09 -0.16 -0.02 -0.04 1.64 1.50 3kawA1 LEU 79 HG 0.09 0.21 0.01 -0.04 1.64 1.91 3kawA1 LEU 79 HD13 0.19 -0.05 -0.19 -0.04 0.93 0.84 3kawA1 LEU 79 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 3kawA1 LEU 80 H 0.05 0.58 -0.16 -0.55 8.37 8.30 3kawA1 LEU 80 HA 0.04 0.01 0.53 -0.75 4.35 4.18 3kawA1 LEU 80 HB2 0.06 0.12 0.18 -0.04 1.64 1.95 3kawA1 LEU 80 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.60 3kawA1 LEU 80 HG 0.05 -0.06 0.03 -0.04 1.64 1.63 3kawA1 LEU 80 HD13 0.08 0.06 -0.08 -0.04 0.93 0.95 3kawA1 LEU 80 HD23 0.11 0.00 -0.16 -0.04 0.89 0.80 3kawA1 GLU 81 H 0.02 0.59 -0.11 -0.55 8.60 8.55 3kawA1 GLU 81 HA 0.01 0.00 0.39 -0.75 4.29 3.94 3kawA1 GLU 81 HB2 0.01 0.09 0.17 -0.04 2.09 2.32 3kawA1 GLU 81 HB3 0.01 -0.06 0.01 -0.04 1.99 1.90 3kawA1 GLU 81 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 3kawA1 GLU 81 HG3 0.02 0.63 0.18 -0.04 2.34 3.13 3kawA1 ARG 82 H 0.00 0.37 -0.18 -0.55 8.46 8.10 3kawA1 ARG 82 HA -0.01 0.10 0.56 -0.75 4.34 4.23 3kawA1 ARG 82 HB2 -0.02 0.00 0.05 -0.04 1.90 1.89 3kawA1 ARG 82 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.81 3kawA1 ARG 82 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3kawA1 ARG 82 HG3 -0.00 0.16 0.08 -0.04 1.67 1.87 3kawA1 ARG 82 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3kawA1 ARG 82 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 3kawA1 ARG 83 H 0.00 0.33 -0.86 -0.55 8.46 7.38 3kawA1 ARG 83 HA 0.00 0.02 0.34 -0.75 4.34 3.95 3kawA1 ARG 83 HB2 -0.02 0.04 -0.21 -0.04 1.90 1.67 3kawA1 ARG 83 HB3 -0.01 -0.07 0.20 -0.04 1.80 1.87 3kawA1 ARG 83 HG2 -0.00 -0.08 0.02 -0.04 1.67 1.56 3kawA1 ARG 83 HG3 0.00 -0.04 0.07 -0.04 1.67 1.67 3kawA1 ARG 83 HD2 -0.00 0.02 -0.23 -0.04 3.22 2.97 3kawA1 ARG 83 HD3 -0.00 -0.09 -0.01 -0.04 3.22 3.07 3kawA1 SER 84 H -0.01 0.63 -0.01 -0.55 8.46 8.53 3kawA1 SER 84 HA -0.11 0.20 0.54 -0.75 4.49 4.36 3kawA1 SER 84 HB2 -0.07 0.08 0.06 -0.04 3.95 3.98 3kawA1 SER 84 HB3 0.02 -0.01 0.13 -0.04 3.93 4.02 3kawA1 PRO 85 HA 0.03 0.16 0.55 -0.51 4.44 4.67 3kawA1 PRO 85 HB2 0.05 0.01 0.10 -0.04 2.28 2.41 3kawA1 PRO 85 HB3 -0.04 0.07 0.15 -0.04 2.02 2.16 3kawA1 PRO 85 HG2 -0.62 -0.01 0.03 -0.04 2.03 1.39 3kawA1 PRO 85 HG3 -0.28 0.06 0.09 -0.04 2.03 1.86 3kawA1 PRO 85 HD2 -0.38 0.04 0.25 -0.04 3.68 3.56 3kawA1 PRO 85 HD3 -0.18 0.26 0.25 -0.04 3.65 3.93 3kawA1 TRP 86 H 0.04 0.08 -0.33 -0.55 7.97 7.21 3kawA1 TRP 86 HA 0.01 0.19 0.75 -0.75 4.62 4.81 3kawA1 TRP 86 HB2 0.01 0.02 -0.00 -0.04 3.23 3.22 3kawA1 TRP 86 HB3 0.01 -0.02 0.11 -0.04 3.23 3.28 3kawA1 TRP 86 HD1 0.01 0.11 -0.38 -0.04 7.22 6.91 3kawA1 TRP 86 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 3kawA1 TRP 86 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.54 3kawA1 TRP 86 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.41 3kawA1 TRP 86 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.09 3kawA1 TRP 86 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 3kawA1 ALA 87 H 0.13 0.43 -0.44 -0.55 8.40 7.97 3kawA1 ALA 87 HA 0.12 -0.01 0.34 -0.75 4.34 4.04 3kawA1 ALA 87 HB3 0.07 0.05 -0.07 -0.04 1.41 1.42 3kawA1 PRO 88 HA 0.04 0.04 0.33 -0.51 4.44 4.34 3kawA1 PRO 88 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 3kawA1 PRO 88 HB3 0.03 0.24 0.07 -0.04 2.02 2.32 3kawA1 PRO 88 HG2 0.09 -0.08 0.01 -0.04 2.03 2.01 3kawA1 PRO 88 HG3 0.07 0.12 0.06 -0.04 2.03 2.24 3kawA1 PRO 88 HD2 0.12 -0.00 -0.36 -0.04 3.68 3.40 3kawA1 PRO 88 HD3 0.06 0.17 0.04 -0.04 3.65 3.88 3kawA1 ALA 89 H 0.08 0.23 -0.31 -0.55 8.40 7.85 3kawA1 ALA 89 HA 0.01 0.04 0.41 -0.75 4.34 4.05 3kawA1 ALA 89 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 3kawA1 ALA 90 H 0.09 0.42 -0.22 -0.55 8.40 8.13 3kawA1 ALA 90 HA 0.06 0.02 0.49 -0.75 4.34 4.16 3kawA1 ALA 90 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 3kawA1 CYS 91 H 0.08 0.62 -0.07 -0.55 8.50 8.58 3kawA1 CYS 91 HA 0.21 0.00 0.43 -0.75 4.58 4.47 3kawA1 CYS 91 HB2 0.03 0.10 0.08 -0.04 2.97 3.14 3kawA1 CYS 91 HB3 -0.02 -0.03 -0.02 -0.04 2.97 2.87 3kawA1 GLU 92 H 0.03 0.62 -0.18 -0.55 8.60 8.52 3kawA1 GLU 92 HA -0.02 0.02 0.39 -0.75 4.29 3.92 3kawA1 GLU 92 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 3kawA1 GLU 92 HB3 -0.00 0.13 0.12 -0.04 1.99 2.20 3kawA1 GLU 92 HG2 -0.04 -0.03 -0.16 -0.04 2.34 2.07 3kawA1 GLU 92 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.29 3kawA1 LEU 93 H 0.05 0.36 -0.33 -0.55 8.37 7.89 3kawA1 LEU 93 HA -0.01 0.04 0.49 -0.75 4.35 4.11 3kawA1 LEU 93 HB2 0.05 0.15 0.18 -0.04 1.64 1.98 3kawA1 LEU 93 HB3 0.10 0.03 0.04 -0.04 1.64 1.76 3kawA1 LEU 93 HG 0.04 0.01 0.02 -0.04 1.64 1.67 3kawA1 LEU 93 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.95 3kawA1 LEU 93 HD23 0.15 -0.01 0.04 -0.04 0.89 1.03 3kawA1 ALA 94 H 0.14 0.58 -0.05 -0.55 8.40 8.52 3kawA1 ALA 94 HA 0.18 -0.00 0.41 -0.75 4.34 4.17 3kawA1 ALA 94 HB3 0.21 0.03 -0.04 -0.04 1.41 1.58 3kawA1 ALA 95 H 0.15 0.75 -0.16 -0.55 8.40 8.60 3kawA1 ALA 95 HA 0.18 -0.01 0.37 -0.75 4.34 4.12 3kawA1 ALA 95 HB3 -0.10 0.02 0.08 -0.04 1.41 1.37 3kawA1 ARG 96 H -0.04 0.52 -0.15 -0.55 8.46 8.24 3kawA1 ARG 96 HA -0.08 0.02 0.41 -0.75 4.34 3.93 3kawA1 ARG 96 HB2 -0.20 -0.06 0.10 -0.04 1.90 1.70 3kawA1 ARG 96 HB3 -0.14 0.15 0.18 -0.04 1.80 1.95 3kawA1 ARG 96 HG2 -0.34 0.02 0.10 -0.04 1.67 1.41 3kawA1 ARG 96 HG3 -0.63 0.03 0.05 -0.04 1.67 1.08 3kawA1 ARG 96 HD2 -0.94 -0.05 -0.23 -0.04 3.22 1.96 3kawA1 ARG 96 HD3 -0.36 -0.03 -0.03 -0.04 3.22 2.76 3kawA1 TYR 97 H 0.00 0.44 -0.24 -0.55 8.29 7.94 3kawA1 TYR 97 HA -0.02 0.06 0.65 -0.75 4.56 4.49 3kawA1 TYR 97 HB2 0.00 0.14 0.09 -0.04 3.06 3.24 3kawA1 TYR 97 HB3 -0.05 -0.06 0.04 -0.04 2.98 2.86 3kawA1 TYR 97 HD2 -0.05 0.04 0.01 -0.04 7.15 7.11 3kawA1 TYR 97 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.74 3kawA1 ALA 98 H 0.15 0.53 -0.15 -0.55 8.40 8.39 3kawA1 ALA 98 HA 0.10 0.01 0.53 -0.75 4.34 4.23 3kawA1 ALA 98 HB3 0.24 0.03 0.12 -0.04 1.41 1.76 3kawA1 LEU 99 H 0.07 0.60 -0.10 -0.55 8.37 8.39 3kawA1 LEU 99 HA 0.05 0.01 0.40 -0.75 4.35 4.05 3kawA1 LEU 99 HB2 0.02 -0.04 0.08 -0.04 1.64 1.65 3kawA1 LEU 99 HB3 0.02 0.07 0.10 -0.04 1.64 1.79 3kawA1 LEU 99 HG 0.00 0.26 0.07 -0.04 1.64 1.93 3kawA1 LEU 99 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 3kawA1 LEU 99 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 3kawA1 ALA 100 H 0.08 0.25 -0.44 -0.55 8.40 7.74 3kawA1 ALA 100 HA 0.09 0.05 0.48 -0.75 4.34 4.21 3kawA1 ALA 100 HB3 0.12 0.05 0.12 -0.04 1.41 1.65 3kawA1 CYS 101 H 0.12 0.51 -0.24 -0.55 8.50 8.33 3kawA1 CYS 101 HA 0.28 -0.03 0.43 -0.75 4.58 4.51 3kawA1 CYS 101 HB2 0.09 0.07 0.08 -0.04 2.97 3.17 3kawA1 CYS 101 HB3 0.06 0.22 0.22 -0.04 2.97 3.44 3kawA1 ALA 102 H 0.05 0.45 -0.18 -0.55 8.40 8.17 3kawA1 ALA 102 HA -0.03 -0.04 0.43 -0.75 4.34 3.95 3kawA1 ALA 102 HB3 0.01 0.03 0.16 -0.04 1.41 1.58 3kawA1 GLU 103 H 0.05 0.38 -0.35 -0.55 8.60 8.13 3kawA1 GLU 103 HA 0.01 0.04 0.49 -0.75 4.29 4.08 3kawA1 GLU 103 HB2 0.06 0.10 0.15 -0.04 2.09 2.36 3kawA1 GLU 103 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 3kawA1 GLU 103 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 3kawA1 GLU 103 HG3 0.03 0.39 0.12 -0.04 2.34 2.83 3kawA1 ARG 104 H 0.01 0.31 -0.25 -0.55 8.46 7.98 3kawA1 ARG 104 HA -0.04 0.19 0.90 -0.75 4.34 4.63 3kawA1 ARG 104 HB2 -0.24 0.05 0.07 -0.04 1.90 1.75 3kawA1 ARG 104 HB3 -0.22 -0.12 0.05 -0.04 1.80 1.47 3kawA1 ARG 104 HG2 0.03 0.14 -0.01 -0.04 1.67 1.79 3kawA1 ARG 104 HG3 -0.34 -0.07 -0.02 -0.04 1.67 1.19 3kawA1 ARG 104 HD2 -0.07 -0.05 0.01 -0.04 3.22 3.06 3kawA1 ARG 104 HD3 -0.02 0.11 -0.19 -0.04 3.22 3.08 3kawA1 CYS 105 H -0.06 0.35 -0.01 -0.55 8.50 8.23 3kawA1 CYS 105 HA -0.07 0.13 0.91 -0.75 4.58 4.80 3kawA1 CYS 105 HB2 -0.21 0.15 0.07 -0.04 2.97 2.94 3kawA1 CYS 105 HB3 -0.62 -0.09 0.04 -0.04 2.97 2.26 3kawA1 ASP 106 H -0.06 0.26 -0.05 -0.55 8.40 8.01 3kawA1 ASP 106 HA -0.05 0.06 0.34 -0.75 4.63 4.23 3kawA1 ASP 106 HB2 -0.02 0.32 0.21 -0.04 2.71 3.17 3kawA1 ASP 106 HB3 -0.01 -0.00 -0.03 -0.04 2.70 2.62 3kawA1 GLY 107 H -0.00 0.19 -0.02 -0.55 8.43 8.05 3kawA1 GLY 107 HA2 0.01 0.16 0.50 -0.51 4.01 4.17 3kawA1 GLY 107 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 3kawA1 ASP 108 H 0.02 0.16 0.16 -0.55 8.40 8.19 3kawA1 ASP 108 HA 0.01 0.21 0.70 -0.75 4.63 4.80 3kawA1 ASP 108 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 3kawA1 ASP 108 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 3kawA1 GLU 109 H 0.03 0.00 -0.08 -0.55 8.60 8.01 3kawA1 GLU 109 HA 0.02 0.23 0.60 -0.75 4.29 4.39 3kawA1 GLU 109 HB2 0.06 -0.10 0.10 -0.04 2.09 2.11 3kawA1 GLU 109 HB3 0.04 0.03 0.07 -0.04 1.99 2.08 3kawA1 GLU 109 HG2 0.02 0.09 0.02 -0.04 2.34 2.43 3kawA1 GLU 109 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 3kawA1 PRO 110 HA 0.02 0.10 0.37 -0.51 4.44 4.42 3kawA1 PRO 110 HB2 0.02 0.06 0.00 -0.04 2.28 2.33 3kawA1 PRO 110 HB3 0.02 0.09 0.13 -0.04 2.02 2.21 3kawA1 PRO 110 HG2 0.02 -0.05 0.10 -0.04 2.03 2.07 3kawA1 PRO 110 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 3kawA1 PRO 110 HD2 0.02 0.06 0.26 -0.04 3.68 3.98 3kawA1 PRO 110 HD3 0.02 0.24 0.25 -0.04 3.65 4.11 3kawA1 LEU 111 H 0.05 0.13 -0.19 -0.55 8.37 7.81 3kawA1 LEU 111 HA 0.07 0.12 0.44 -0.75 4.35 4.22 3kawA1 LEU 111 HB2 0.07 -0.05 0.05 -0.04 1.64 1.68 3kawA1 LEU 111 HB3 0.20 0.04 -0.09 -0.04 1.64 1.74 3kawA1 LEU 111 HG 0.09 0.03 -0.25 -0.04 1.64 1.47 3kawA1 LEU 111 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 3kawA1 LEU 111 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3kawA1 GLU 112 H 0.10 0.17 -0.27 -0.55 8.60 8.05 3kawA1 GLU 112 HA 0.00 0.13 0.45 -0.75 4.29 4.12 3kawA1 GLU 112 HB2 0.06 -0.03 0.04 -0.04 2.09 2.12 3kawA1 GLU 112 HB3 0.05 0.30 -0.03 -0.04 1.99 2.26 3kawA1 GLU 112 HG2 0.42 0.09 -0.01 -0.04 2.34 2.80 3kawA1 GLU 112 HG3 0.17 -0.14 0.01 -0.04 2.34 2.34 3kawA1 ARG 113 H 0.03 0.55 -0.11 -0.55 8.46 8.37 3kawA1 ARG 113 HA -0.01 0.00 0.53 -0.75 4.34 4.11 3kawA1 ARG 113 HB2 0.01 0.20 0.03 -0.04 1.90 2.10 3kawA1 ARG 113 HB3 0.01 0.03 0.01 -0.04 1.80 1.82 3kawA1 ARG 113 HG2 0.00 -0.06 -0.13 -0.04 1.67 1.45 3kawA1 ARG 113 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 3kawA1 ARG 113 HD2 0.01 0.05 -0.01 -0.04 3.22 3.22 3kawA1 ARG 113 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3kawA1 GLU 114 H 0.02 0.55 -0.15 -0.55 8.60 8.47 3kawA1 GLU 114 HA 0.01 0.03 0.46 -0.75 4.29 4.03 3kawA1 GLU 114 HB2 0.03 0.07 0.12 -0.04 2.09 2.27 3kawA1 GLU 114 HB3 0.02 -0.03 0.00 -0.04 1.99 1.93 3kawA1 GLU 114 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 3kawA1 GLU 114 HG3 0.02 0.07 0.07 -0.04 2.34 2.46 3kawA1 CYS 115 H -0.03 0.36 -0.41 -0.55 8.50 7.87 3kawA1 CYS 115 HA -0.04 0.01 0.34 -0.75 4.58 4.14 3kawA1 CYS 115 HB2 -0.15 0.13 0.07 -0.04 2.97 2.99 3kawA1 CYS 115 HB3 -0.27 0.13 0.08 -0.04 2.97 2.86 3kawA1 ALA 116 H -0.07 0.41 -0.17 -0.55 8.40 8.03 3kawA1 ALA 116 HA -0.03 0.02 0.50 -0.75 4.34 4.07 3kawA1 ALA 116 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 3kawA1 GLY 117 H -0.01 0.60 -0.09 -0.55 8.43 8.38 3kawA1 GLY 117 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 3kawA1 GLY 117 HA3 0.01 0.09 0.31 -0.51 4.01 3.90 3kawA1 ALA 118 H 0.01 0.56 -0.26 -0.55 8.40 8.17 3kawA1 ALA 118 HA 0.04 0.02 0.40 -0.75 4.34 4.04 3kawA1 ALA 118 HB3 0.01 0.02 0.02 -0.04 1.41 1.43 3kawA1 CYS 119 H 0.02 0.41 -0.26 -0.55 8.50 8.13 3kawA1 CYS 119 HA 0.11 0.02 0.46 -0.75 4.58 4.42 3kawA1 CYS 119 HB2 0.02 0.07 0.26 -0.04 2.97 3.29 3kawA1 CYS 119 HB3 0.07 0.03 -0.07 -0.04 2.97 2.96 3kawA1 ARG 120 H 0.04 0.70 0.00 -0.55 8.46 8.65 3kawA1 ARG 120 HA 0.03 -0.02 0.41 -0.75 4.34 4.02 3kawA1 ARG 120 HB2 0.02 0.11 0.11 -0.04 1.90 2.10 3kawA1 ARG 120 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 3kawA1 ARG 120 HG2 0.02 -0.06 0.05 -0.04 1.67 1.63 3kawA1 ARG 120 HG3 0.02 0.15 0.10 -0.04 1.67 1.89 3kawA1 ARG 120 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3kawA1 ARG 120 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 3kawA1 ARG 121 H 0.05 0.46 -0.40 -0.55 8.46 8.02 3kawA1 ARG 121 HA 0.02 -0.00 0.45 -0.75 4.34 4.06 3kawA1 ARG 121 HB2 0.05 0.13 0.20 -0.04 1.90 2.24 3kawA1 ARG 121 HB3 0.06 -0.03 -0.04 -0.04 1.80 1.74 3kawA1 ARG 121 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 3kawA1 ARG 121 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 3kawA1 ARG 121 HD2 0.02 -0.00 -0.12 -0.04 3.22 3.08 3kawA1 ARG 121 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 3kawA1 PHE 122 H 0.19 0.47 -0.24 -0.55 8.34 8.21 3kawA1 PHE 122 HA 0.01 0.01 0.42 -0.75 4.62 4.30 3kawA1 PHE 122 HB2 0.01 0.12 -0.00 -0.04 3.15 3.24 3kawA1 PHE 122 HB3 0.01 0.16 0.21 -0.04 3.06 3.40 3kawA1 PHE 122 HD2 0.01 0.03 -0.12 -0.04 7.28 7.16 3kawA1 PHE 122 HE2 0.02 -0.04 -0.25 -0.04 7.38 7.06 3kawA1 PHE 122 HZ 0.02 -0.05 -0.03 -0.04 7.32 7.22 3kawA1 VAL 123 H 0.04 0.50 -0.11 -0.55 8.24 8.12 3kawA1 VAL 123 HA -0.39 -0.00 0.40 -0.75 4.13 3.39 3kawA1 VAL 123 HB -0.03 0.11 0.21 -0.04 2.12 2.37 3kawA1 VAL 123 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 3kawA1 VAL 123 HG23 0.05 0.04 0.06 -0.04 0.95 1.06 3kawA1 GLU 124 H -0.06 0.61 -0.04 -0.55 8.60 8.56 3kawA1 GLU 124 HA -0.07 -0.01 0.39 -0.75 4.29 3.85 3kawA1 GLU 124 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.04 3kawA1 GLU 124 HB3 -0.03 -0.00 0.13 -0.04 1.99 2.05 3kawA1 GLU 124 HG2 -0.02 0.12 0.20 -0.04 2.34 2.60 3kawA1 GLU 124 HG3 -0.03 0.07 -0.10 -0.04 2.34 2.24 3kawA1 ALA 125 H -0.11 0.35 -0.55 -0.55 8.40 7.55 3kawA1 ALA 125 HA -0.05 0.03 0.48 -0.75 4.34 4.04 3kawA1 ALA 125 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3kawA1 CYS 126 H -0.26 0.50 -0.37 -0.55 8.50 7.82 3kawA1 CYS 126 HA -0.16 0.02 0.52 -0.75 4.58 4.20 3kawA1 CYS 126 HB2 -0.33 0.31 0.21 -0.04 2.97 3.13 3kawA1 CYS 126 HB3 -0.19 -0.14 -0.08 -0.04 2.97 2.52 3kawA1 ARG 127 H -0.11 0.32 -0.17 -0.55 8.46 7.95 3kawA1 ARG 127 HA -0.06 -0.03 0.34 -0.75 4.34 3.83 3kawA1 ARG 127 HB2 -0.05 0.24 0.16 -0.04 1.90 2.21 3kawA1 ARG 127 HB3 -0.04 -0.04 -0.02 -0.04 1.80 1.66 3kawA1 ARG 127 HG2 -0.05 -0.06 0.05 -0.04 1.67 1.57 3kawA1 ARG 127 HG3 -0.06 0.02 0.09 -0.04 1.67 1.68 3kawA1 ARG 127 HD2 -0.03 0.03 0.05 -0.04 3.22 3.23 3kawA1 ARG 127 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.14 3kawA1 PRO 128 HA -0.02 0.06 0.38 -0.51 4.44 4.35 3kawA1 PRO 128 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.21 3kawA1 PRO 128 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 3kawA1 PRO 128 HG2 -0.03 0.11 -0.09 -0.04 2.03 1.98 3kawA1 PRO 128 HG3 -0.02 -0.01 0.03 -0.04 2.03 1.98 3kawA1 PRO 128 HD2 -0.06 0.07 -0.61 -0.04 3.68 3.05 3kawA1 PRO 128 HD3 -0.04 0.08 0.04 -0.04 3.65 3.70 3kawA1 LEU 129 H -0.04 0.57 -0.52 -0.55 8.37 7.84 3kawA1 LEU 129 HA -0.00 0.11 0.86 -0.75 4.35 4.57 3kawA1 LEU 129 HB2 -0.03 0.12 0.09 -0.04 1.64 1.77 3kawA1 LEU 129 HB3 0.01 -0.13 -0.01 -0.04 1.64 1.46 3kawA1 LEU 129 HG -0.02 0.08 -0.16 -0.04 1.64 1.50 3kawA1 LEU 129 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 3kawA1 LEU 129 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 3kawA1 LEU 130 H -0.04 0.49 0.01 -0.55 8.37 8.29 3kawA1 LEU 130 HA -0.01 0.03 0.25 -0.75 4.35 3.86 3kawA1 LEU 130 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 3kawA1 LEU 130 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 3kawA1 LEU 130 HG -0.07 0.33 -0.27 -0.04 1.64 1.59 3kawA1 LEU 130 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 3kawA1 LEU 130 HD23 -0.04 -0.04 -0.19 -0.04 0.89 0.58