============================================================================= 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 -14.148 -25.414 42.828 -99.200 -91.000 HIS 35 0.900 -14.240 -16.966 36.980 -99.200 -91.000 TRP 56 1.040 -6.502 3.997 50.977 -99.200 -91.000 TRP6 56 1.020 -4.223 3.866 50.349 -99.200 -91.000 TYR 67 0.840 -13.568 -9.041 39.327 -99.200 -91.000 PHE 92 1.000 -15.465 -11.045 50.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kawF1 GLN 31 HA 0.01 -0.02 0.15 -0.75 4.36 3.74 3kawF1 GLN 31 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 3kawF1 GLN 31 HB3 0.00 -0.02 -0.08 -0.04 2.02 1.88 3kawF1 GLN 31 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 3kawF1 GLN 31 HG3 0.00 0.00 0.00 -0.04 2.39 2.36 3kawF1 GLN 31 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 3kawF1 GLN 31 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 3kawF1 ALA 32 H 0.01 0.14 0.09 -0.55 8.40 8.09 3kawF1 ALA 32 HA 0.00 0.12 0.46 -0.75 4.34 4.17 3kawF1 ALA 32 HB3 0.00 -0.01 0.13 -0.04 1.41 1.50 3kawF1 PRO 33 HA 0.00 0.10 0.42 -0.51 4.44 4.45 3kawF1 PRO 33 HB2 -0.00 0.11 -0.03 -0.04 2.28 2.32 3kawF1 PRO 33 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 3kawF1 PRO 33 HG2 0.00 -0.07 0.11 -0.04 2.03 2.04 3kawF1 PRO 33 HG3 -0.00 0.12 0.11 -0.04 2.03 2.21 3kawF1 PRO 33 HD2 0.00 0.05 0.25 -0.04 3.68 3.94 3kawF1 PRO 33 HD3 0.00 0.19 0.25 -0.04 3.65 4.05 3kawF1 GLU 34 H 0.01 0.13 -0.17 -0.55 8.60 8.02 3kawF1 GLU 34 HA 0.02 0.11 0.44 -0.75 4.29 4.11 3kawF1 GLU 34 HB2 0.01 -0.04 0.07 -0.04 2.09 2.10 3kawF1 GLU 34 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 3kawF1 GLU 34 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 3kawF1 GLU 34 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 3kawF1 GLU 35 H 0.01 0.13 -0.22 -0.55 8.60 7.97 3kawF1 GLU 35 HA 0.02 0.05 0.38 -0.75 4.29 3.99 3kawF1 GLU 35 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 3kawF1 GLU 35 HB3 0.01 0.20 0.04 -0.04 1.99 2.21 3kawF1 GLU 35 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 3kawF1 GLU 35 HG3 0.02 -0.02 -0.12 -0.04 2.34 2.18 3kawF1 ARG 36 H 0.02 0.47 -0.33 -0.55 8.46 8.07 3kawF1 ARG 36 HA 0.02 0.02 0.39 -0.75 4.34 4.02 3kawF1 ARG 36 HB2 0.01 0.15 -0.06 -0.04 1.90 1.95 3kawF1 ARG 36 HB3 0.01 0.15 0.12 -0.04 1.80 2.05 3kawF1 ARG 36 HG2 0.02 -0.06 -0.08 -0.04 1.67 1.50 3kawF1 ARG 36 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 3kawF1 ARG 36 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 3kawF1 ARG 36 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 3kawF1 CYS 37 H 0.03 0.64 -0.06 -0.55 8.50 8.56 3kawF1 CYS 37 HA 0.07 -0.01 0.34 -0.75 4.58 4.22 3kawF1 CYS 37 HB2 0.00 0.25 0.08 -0.04 2.97 3.26 3kawF1 CYS 37 HB3 0.06 0.06 0.07 -0.04 2.97 3.12 3kawF1 ARG 38 H 0.06 0.49 -0.40 -0.55 8.46 8.06 3kawF1 ARG 38 HA 0.09 -0.02 0.40 -0.75 4.34 4.05 3kawF1 ARG 38 HB2 0.04 0.03 0.06 -0.04 1.90 1.99 3kawF1 ARG 38 HB3 0.04 0.16 0.16 -0.04 1.80 2.12 3kawF1 ARG 38 HG2 0.03 -0.03 -0.32 -0.04 1.67 1.30 3kawF1 ARG 38 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 3kawF1 ARG 38 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 3kawF1 ARG 38 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 3kawF1 LEU 39 H 0.05 0.55 -0.16 -0.55 8.37 8.26 3kawF1 LEU 39 HA 0.03 -0.01 0.49 -0.75 4.35 4.10 3kawF1 LEU 39 HB2 0.04 0.20 0.22 -0.04 1.64 2.05 3kawF1 LEU 39 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.54 3kawF1 LEU 39 HG 0.02 -0.02 0.02 -0.04 1.64 1.62 3kawF1 LEU 39 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 3kawF1 LEU 39 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 3kawF1 ALA 40 H 0.10 0.64 -0.09 -0.55 8.40 8.50 3kawF1 ALA 40 HA 0.09 -0.01 0.37 -0.75 4.34 4.04 3kawF1 ALA 40 HB3 0.19 0.03 -0.00 -0.04 1.41 1.58 3kawF1 ALA 41 H 0.16 0.49 -0.39 -0.55 8.40 8.11 3kawF1 ALA 41 HA -0.50 -0.00 0.45 -0.75 4.34 3.53 3kawF1 ALA 41 HB3 -0.05 0.06 0.13 -0.04 1.41 1.51 3kawF1 GLN 42 H -0.00 0.65 0.03 -0.55 8.47 8.60 3kawF1 GLN 42 HA -0.04 -0.01 0.41 -0.75 4.36 3.97 3kawF1 GLN 42 HB2 0.00 0.11 0.18 -0.04 2.15 2.41 3kawF1 GLN 42 HB3 -0.00 -0.06 0.03 -0.04 2.02 1.94 3kawF1 GLN 42 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.34 3kawF1 GLN 42 HG3 -0.00 0.12 0.11 -0.04 2.39 2.58 3kawF1 GLN 42 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 3kawF1 GLN 42 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3kawF1 ALA 43 H 0.00 0.60 -0.33 -0.55 8.40 8.13 3kawF1 ALA 43 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 3kawF1 ALA 43 HB3 0.02 0.03 0.08 -0.04 1.41 1.51 3kawF1 CYS 44 H -0.04 0.53 -0.20 -0.55 8.50 8.23 3kawF1 CYS 44 HA -0.02 -0.05 0.40 -0.75 4.58 4.15 3kawF1 CYS 44 HB2 -0.04 0.16 0.03 -0.04 2.97 3.08 3kawF1 CYS 44 HB3 -0.25 0.13 0.15 -0.04 2.97 2.96 3kawF1 ILE 45 H -0.08 0.60 -0.17 -0.55 8.25 8.04 3kawF1 ILE 45 HA -0.05 -0.02 0.43 -0.75 4.18 3.78 3kawF1 ILE 45 HB -0.04 0.12 0.19 -0.04 1.89 2.12 3kawF1 ILE 45 HG12 -0.09 0.03 0.06 -0.04 1.49 1.45 3kawF1 ILE 45 HG13 -0.13 0.29 -0.03 -0.04 1.21 1.30 3kawF1 ILE 45 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 3kawF1 ILE 45 HD13 -0.06 -0.03 -0.24 -0.04 0.88 0.51 3kawF1 ARG 46 H -0.02 0.65 -0.02 -0.55 8.46 8.52 3kawF1 ARG 46 HA 0.00 -0.00 0.37 -0.75 4.34 3.95 3kawF1 ARG 46 HB2 0.00 0.11 0.16 -0.04 1.90 2.13 3kawF1 ARG 46 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 3kawF1 ARG 46 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 3kawF1 ARG 46 HG3 -0.00 0.13 0.08 -0.04 1.67 1.84 3kawF1 ARG 46 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3kawF1 ARG 46 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3kawF1 ALA 47 H 0.00 0.55 -0.25 -0.55 8.40 8.16 3kawF1 ALA 47 HA 0.03 -0.02 0.37 -0.75 4.34 3.96 3kawF1 ALA 47 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 3kawF1 CYS 48 H 0.00 0.63 -0.15 -0.55 8.50 8.44 3kawF1 CYS 48 HA 0.05 -0.04 0.48 -0.75 4.58 4.32 3kawF1 CYS 48 HB2 -0.00 0.11 0.26 -0.04 2.97 3.30 3kawF1 CYS 48 HB3 0.03 0.06 0.05 -0.04 2.97 3.07 3kawF1 GLU 49 H 0.03 0.67 -0.00 -0.55 8.60 8.74 3kawF1 GLU 49 HA 0.04 0.00 0.33 -0.75 4.29 3.91 3kawF1 GLU 49 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 3kawF1 GLU 49 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 3kawF1 GLU 49 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 3kawF1 GLU 49 HG3 0.01 0.36 0.12 -0.04 2.34 2.78 3kawF1 ARG 50 H 0.05 0.51 -0.33 -0.55 8.46 8.14 3kawF1 ARG 50 HA 0.02 0.01 0.38 -0.75 4.34 4.00 3kawF1 ARG 50 HB2 0.03 0.27 0.15 -0.04 1.90 2.31 3kawF1 ARG 50 HB3 0.06 0.06 0.11 -0.04 1.80 1.99 3kawF1 ARG 50 HG2 0.03 -0.08 -0.04 -0.04 1.67 1.54 3kawF1 ARG 50 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 3kawF1 ARG 50 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 3kawF1 ARG 50 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 3kawF1 TYR 51 H 0.17 0.56 -0.16 -0.55 8.29 8.31 3kawF1 TYR 51 HA 0.00 -0.11 0.46 -0.75 4.56 4.16 3kawF1 TYR 51 HB2 0.01 0.05 0.17 -0.04 3.06 3.24 3kawF1 TYR 51 HB3 0.01 0.18 0.30 -0.04 2.98 3.43 3kawF1 TYR 51 HD2 0.01 0.01 -0.16 -0.04 7.15 6.97 3kawF1 TYR 51 HE2 0.00 -0.06 -0.13 -0.04 6.85 6.62 3kawF1 LEU 52 H 0.17 0.73 0.06 -0.55 8.37 8.79 3kawF1 LEU 52 HA -0.17 0.01 0.41 -0.75 4.35 3.84 3kawF1 LEU 52 HB2 0.03 -0.04 0.16 -0.04 1.64 1.75 3kawF1 LEU 52 HB3 0.16 -0.08 0.10 -0.04 1.64 1.78 3kawF1 LEU 52 HG 0.07 0.18 0.03 -0.04 1.64 1.88 3kawF1 LEU 52 HD13 0.02 0.00 -0.22 -0.04 0.93 0.69 3kawF1 LEU 52 HD23 0.07 -0.04 -0.18 -0.04 0.89 0.70 3kawF1 ALA 53 H -0.03 0.16 -0.92 -0.55 8.40 7.06 3kawF1 ALA 53 HA -0.04 0.17 0.97 -0.75 4.34 4.69 3kawF1 ALA 53 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.39 3kawF1 LEU 54 H -0.10 0.22 0.10 -0.55 8.37 8.04 3kawF1 LEU 54 HA -0.05 0.21 1.05 -0.75 4.35 4.80 3kawF1 LEU 54 HB2 -0.03 0.09 0.16 -0.04 1.64 1.82 3kawF1 LEU 54 HB3 -0.03 -0.12 0.00 -0.04 1.64 1.45 3kawF1 LEU 54 HG -0.02 0.00 -0.00 -0.04 1.64 1.58 3kawF1 LEU 54 HD13 -0.01 0.05 -0.27 -0.04 0.93 0.66 3kawF1 LEU 54 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 3kawF1 CYS 55 H -0.21 0.38 0.30 -0.55 8.50 8.42 3kawF1 CYS 55 HA -0.10 -0.04 0.50 -0.75 4.58 4.18 3kawF1 CYS 55 HB2 -0.28 -0.03 0.14 -0.04 2.97 2.76 3kawF1 CYS 55 HB3 -0.65 0.18 0.13 -0.04 2.97 2.58 3kawF1 THR 56 H -0.07 0.03 0.24 -0.55 8.28 7.93 3kawF1 THR 56 HA -0.07 0.33 0.96 -0.75 4.39 4.85 3kawF1 THR 56 HB -0.03 -0.05 0.03 -0.04 4.32 4.23 3kawF1 THR 56 HG23 -0.03 0.01 0.11 -0.04 1.22 1.26 3kawF1 GLU 57 H -0.06 -0.04 0.06 -0.55 8.60 8.01 3kawF1 GLU 57 HA -0.02 0.25 0.79 -0.75 4.29 4.56 3kawF1 GLU 57 HB2 -0.00 -0.08 0.09 -0.04 2.09 2.05 3kawF1 GLU 57 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 3kawF1 GLU 57 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 3kawF1 GLU 57 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 3kawF1 SER 58 H -0.10 0.06 -0.36 -0.55 8.46 7.52 3kawF1 SER 58 HA 0.04 0.06 0.45 -0.75 4.49 4.29 3kawF1 SER 58 HB2 0.04 -0.04 -0.04 -0.04 3.95 3.87 3kawF1 SER 58 HB3 -0.32 -0.03 -0.04 -0.04 3.93 3.50 3kawF1 SER 59 H 0.03 0.07 0.20 -0.55 8.46 8.21 3kawF1 SER 59 HA -0.00 0.28 0.74 -0.75 4.49 4.76 3kawF1 SER 59 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.06 3kawF1 SER 59 HB3 0.00 0.16 0.11 -0.04 3.93 4.16 3kawF1 ARG 60 H 0.00 0.21 0.16 -0.55 8.46 8.29 3kawF1 ARG 60 HA 0.01 0.14 0.38 -0.75 4.34 4.12 3kawF1 ARG 60 HB2 0.01 0.06 0.07 -0.04 1.90 1.99 3kawF1 ARG 60 HB3 0.00 0.07 0.15 -0.04 1.80 1.98 3kawF1 ARG 60 HG2 0.01 0.03 -0.10 -0.04 1.67 1.58 3kawF1 ARG 60 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 3kawF1 ARG 60 HD2 -0.00 -0.38 0.15 -0.04 3.22 2.94 3kawF1 ARG 60 HD3 0.00 0.10 0.07 -0.04 3.22 3.35 3kawF1 GLU 61 H -0.00 0.09 -0.15 -0.55 8.60 8.00 3kawF1 GLU 61 HA 0.04 0.11 0.44 -0.75 4.29 4.13 3kawF1 GLU 61 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 3kawF1 GLU 61 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.95 3kawF1 GLU 61 HG2 -0.40 0.04 -0.27 -0.04 2.34 1.67 3kawF1 GLU 61 HG3 -0.06 -0.01 0.00 -0.04 2.34 2.24 3kawF1 GLN 62 H -0.01 0.06 -0.23 -0.55 8.47 7.74 3kawF1 GLN 62 HA -0.08 0.10 0.41 -0.75 4.36 4.04 3kawF1 GLN 62 HB2 0.09 -0.02 0.16 -0.04 2.15 2.35 3kawF1 GLN 62 HB3 0.23 0.05 0.01 -0.04 2.02 2.26 3kawF1 GLN 62 HG2 -0.03 0.23 -0.01 -0.04 2.40 2.55 3kawF1 GLN 62 HG3 -0.03 -0.11 0.07 -0.04 2.39 2.27 3kawF1 GLN 62 HE21 0.08 -0.04 0.03 -0.04 6.97 7.01 3kawF1 GLN 62 HE22 0.04 0.32 0.23 -0.04 7.69 8.23 3kawF1 ARG 63 H 0.07 0.50 -0.18 -0.55 8.46 8.29 3kawF1 ARG 63 HA 0.15 0.04 0.44 -0.75 4.34 4.22 3kawF1 ARG 63 HB2 0.04 0.06 0.10 -0.04 1.90 2.06 3kawF1 ARG 63 HB3 0.04 0.01 0.01 -0.04 1.80 1.82 3kawF1 ARG 63 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 3kawF1 ARG 63 HG3 0.01 0.06 -0.15 -0.04 1.67 1.55 3kawF1 ARG 63 HD2 -0.01 0.04 0.00 -0.04 3.22 3.22 3kawF1 ARG 63 HD3 -0.04 0.07 -0.07 -0.04 3.22 3.14 3kawF1 GLN 64 H 0.08 0.43 -0.25 -0.55 8.47 8.18 3kawF1 GLN 64 HA 0.05 0.03 0.44 -0.75 4.36 4.12 3kawF1 GLN 64 HB2 0.05 0.01 0.11 -0.04 2.15 2.28 3kawF1 GLN 64 HB3 0.13 0.12 0.22 -0.04 2.02 2.45 3kawF1 GLN 64 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 3kawF1 GLN 64 HG3 0.03 -0.02 0.00 -0.04 2.39 2.36 3kawF1 GLN 64 HE21 -0.35 -0.00 -0.14 -0.04 6.97 6.44 3kawF1 GLN 64 HE22 -0.12 -0.08 -0.26 -0.04 7.69 7.19 3kawF1 HIS 65 H 0.26 0.47 -0.17 -0.55 8.41 8.43 3kawF1 HIS 65 HA -0.01 0.02 0.46 -0.75 4.63 4.35 3kawF1 HIS 65 HB2 0.01 0.08 0.21 -0.04 3.26 3.53 3kawF1 HIS 65 HB3 0.00 -0.04 -0.00 -0.04 3.20 3.12 3kawF1 HIS 65 HD2 0.03 0.13 -0.26 -0.04 6.97 6.82 3kawF1 HIS 65 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 3kawF1 ALA 66 H 0.14 0.66 -0.01 -0.55 8.40 8.63 3kawF1 ALA 66 HA 0.03 0.02 0.46 -0.75 4.34 4.10 3kawF1 ALA 66 HB3 0.12 0.02 0.11 -0.04 1.41 1.61 3kawF1 GLY 67 H 0.07 0.57 -0.25 -0.55 8.43 8.28 3kawF1 GLY 67 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 3kawF1 GLY 67 HA3 0.03 0.10 0.29 -0.51 4.01 3.92 3kawF1 ASP 68 H -0.01 0.64 -0.08 -0.55 8.40 8.40 3kawF1 ASP 68 HA -0.04 0.02 0.52 -0.75 4.63 4.38 3kawF1 ASP 68 HB2 -0.12 0.09 0.15 -0.04 2.71 2.78 3kawF1 ASP 68 HB3 -0.13 -0.07 0.04 -0.04 2.70 2.50 3kawF1 CYS 69 H -0.01 0.62 -0.14 -0.55 8.50 8.42 3kawF1 CYS 69 HA 0.01 -0.01 0.32 -0.75 4.58 4.14 3kawF1 CYS 69 HB2 0.02 0.22 0.18 -0.04 2.97 3.35 3kawF1 CYS 69 HB3 -0.01 0.05 0.14 -0.04 2.97 3.11 3kawF1 ALA 70 H -0.02 0.54 -0.25 -0.55 8.40 8.13 3kawF1 ALA 70 HA -0.06 -0.02 0.32 -0.75 4.34 3.83 3kawF1 ALA 70 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 3kawF1 ASP 71 H -0.02 0.44 -0.23 -0.55 8.40 8.04 3kawF1 ASP 71 HA -0.02 -0.00 0.48 -0.75 4.63 4.33 3kawF1 ASP 71 HB2 -0.02 0.14 0.21 -0.04 2.71 3.00 3kawF1 ASP 71 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.60 3kawF1 LEU 72 H -0.02 0.72 -0.10 -0.55 8.37 8.42 3kawF1 LEU 72 HA 0.02 -0.03 0.46 -0.75 4.35 4.04 3kawF1 LEU 72 HB2 0.01 0.20 0.19 -0.04 1.64 2.00 3kawF1 LEU 72 HB3 0.06 -0.06 -0.01 -0.04 1.64 1.58 3kawF1 LEU 72 HG 0.10 -0.07 -0.07 -0.04 1.64 1.57 3kawF1 LEU 72 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3kawF1 LEU 72 HD23 0.12 0.00 -0.12 -0.04 0.89 0.85 3kawF1 CYS 73 H -0.10 0.71 -0.08 -0.55 8.50 8.47 3kawF1 CYS 73 HA -0.24 -0.01 0.44 -0.75 4.58 4.01 3kawF1 CYS 73 HB2 -0.21 0.12 0.06 -0.04 2.97 2.90 3kawF1 CYS 73 HB3 -0.38 -0.07 0.02 -0.04 2.97 2.49 3kawF1 ARG 74 H -0.06 0.42 -0.36 -0.55 8.46 7.92 3kawF1 ARG 74 HA -0.03 0.00 0.44 -0.75 4.34 3.99 3kawF1 ARG 74 HB2 -0.03 0.16 0.16 -0.04 1.90 2.15 3kawF1 ARG 74 HB3 -0.01 0.19 0.20 -0.04 1.80 2.13 3kawF1 ARG 74 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.56 3kawF1 ARG 74 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.58 3kawF1 ARG 74 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3kawF1 ARG 74 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3kawF1 LEU 75 H 0.00 0.51 -0.10 -0.55 8.37 8.23 3kawF1 LEU 75 HA 0.03 0.01 0.37 -0.75 4.35 4.00 3kawF1 LEU 75 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 3kawF1 LEU 75 HB3 0.04 0.15 0.19 -0.04 1.64 1.97 3kawF1 LEU 75 HG 0.07 -0.05 -0.29 -0.04 1.64 1.33 3kawF1 LEU 75 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 3kawF1 LEU 75 HD23 0.06 0.00 -0.00 -0.04 0.89 0.90 3kawF1 ALA 76 H 0.04 0.53 -0.12 -0.55 8.40 8.31 3kawF1 ALA 76 HA 0.09 -0.04 0.34 -0.75 4.34 3.98 3kawF1 ALA 76 HB3 0.15 0.04 -0.01 -0.04 1.41 1.54 3kawF1 ALA 77 H 0.01 0.72 -0.17 -0.55 8.40 8.41 3kawF1 ALA 77 HA 0.05 -0.04 0.36 -0.75 4.34 3.95 3kawF1 ALA 77 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 3kawF1 LEU 78 H 0.02 0.56 -0.30 -0.55 8.37 8.10 3kawF1 LEU 78 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 3kawF1 LEU 78 HB2 0.03 0.24 0.23 -0.04 1.64 2.10 3kawF1 LEU 78 HB3 0.02 -0.09 -0.00 -0.04 1.64 1.53 3kawF1 LEU 78 HG 0.01 0.22 0.07 -0.04 1.64 1.89 3kawF1 LEU 78 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 3kawF1 LEU 78 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 3kawF1 LEU 79 H 0.05 0.59 0.04 -0.55 8.37 8.50 3kawF1 LEU 79 HA 0.02 0.01 0.46 -0.75 4.35 4.09 3kawF1 LEU 79 HB2 0.08 0.08 0.10 -0.04 1.64 1.86 3kawF1 LEU 79 HB3 0.07 -0.16 0.01 -0.04 1.64 1.52 3kawF1 LEU 79 HG 0.08 0.29 0.02 -0.04 1.64 1.98 3kawF1 LEU 79 HD13 0.17 -0.04 -0.14 -0.04 0.93 0.87 3kawF1 LEU 79 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.82 3kawF1 LEU 80 H 0.05 0.80 -0.17 -0.55 8.37 8.50 3kawF1 LEU 80 HA 0.03 -0.02 0.45 -0.75 4.35 4.06 3kawF1 LEU 80 HB2 0.06 0.20 0.07 -0.04 1.64 1.93 3kawF1 LEU 80 HB3 0.04 0.02 -0.04 -0.04 1.64 1.61 3kawF1 LEU 80 HG 0.05 0.08 0.03 -0.04 1.64 1.77 3kawF1 LEU 80 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.86 3kawF1 LEU 80 HD23 0.12 -0.02 -0.28 -0.04 0.89 0.67 3kawF1 GLU 81 H 0.02 0.61 -0.05 -0.55 8.60 8.64 3kawF1 GLU 81 HA 0.01 0.01 0.42 -0.75 4.29 3.97 3kawF1 GLU 81 HB2 0.01 0.08 0.14 -0.04 2.09 2.27 3kawF1 GLU 81 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 3kawF1 GLU 81 HG2 0.01 -0.09 0.04 -0.04 2.34 2.27 3kawF1 GLU 81 HG3 0.02 0.54 0.18 -0.04 2.34 3.04 3kawF1 ARG 82 H 0.00 0.37 -0.26 -0.55 8.46 8.01 3kawF1 ARG 82 HA -0.02 0.11 0.63 -0.75 4.34 4.31 3kawF1 ARG 82 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 3kawF1 ARG 82 HB3 -0.04 -0.06 0.11 -0.04 1.80 1.77 3kawF1 ARG 82 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 3kawF1 ARG 82 HG3 -0.01 0.06 0.02 -0.04 1.67 1.70 3kawF1 ARG 82 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 3kawF1 ARG 82 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 3kawF1 ARG 83 H -0.00 0.31 -0.67 -0.55 8.46 7.54 3kawF1 ARG 83 HA -0.00 0.03 0.33 -0.75 4.34 3.93 3kawF1 ARG 83 HB2 -0.02 0.02 -0.44 -0.04 1.90 1.42 3kawF1 ARG 83 HB3 -0.02 -0.05 0.24 -0.04 1.80 1.92 3kawF1 ARG 83 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 3kawF1 ARG 83 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.63 3kawF1 ARG 83 HD2 0.00 0.10 0.11 -0.04 3.22 3.39 3kawF1 ARG 83 HD3 -0.00 0.11 -0.05 -0.04 3.22 3.24 3kawF1 SER 84 H -0.02 0.49 -0.10 -0.55 8.46 8.28 3kawF1 SER 84 HA -0.14 0.18 0.48 -0.75 4.49 4.26 3kawF1 SER 84 HB2 -0.11 0.08 0.08 -0.04 3.95 3.96 3kawF1 SER 84 HB3 -0.01 0.03 0.14 -0.04 3.93 4.05 3kawF1 PRO 85 HA 0.02 0.16 0.53 -0.51 4.44 4.64 3kawF1 PRO 85 HB2 0.06 0.01 0.11 -0.04 2.28 2.42 3kawF1 PRO 85 HB3 -0.04 0.07 0.15 -0.04 2.02 2.17 3kawF1 PRO 85 HG2 -0.65 -0.01 0.01 -0.04 2.03 1.34 3kawF1 PRO 85 HG3 -0.27 0.05 0.09 -0.04 2.03 1.86 3kawF1 PRO 85 HD2 -0.41 0.04 0.25 -0.04 3.68 3.53 3kawF1 PRO 85 HD3 -0.19 0.25 0.25 -0.04 3.65 3.92 3kawF1 TRP 86 H 0.01 0.06 -0.44 -0.55 7.97 7.06 3kawF1 TRP 86 HA 0.01 0.20 0.77 -0.75 4.62 4.84 3kawF1 TRP 86 HB2 0.01 0.02 -0.02 -0.04 3.23 3.20 3kawF1 TRP 86 HB3 0.01 -0.02 0.10 -0.04 3.23 3.28 3kawF1 TRP 86 HD1 0.01 0.13 -0.42 -0.04 7.22 6.90 3kawF1 TRP 86 HE1 0.00 0.03 -0.05 -0.04 10.20 10.14 3kawF1 TRP 86 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.53 3kawF1 TRP 86 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 3kawF1 TRP 86 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 3kawF1 TRP 86 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 3kawF1 ALA 87 H 0.12 0.47 -0.37 -0.55 8.40 8.08 3kawF1 ALA 87 HA 0.12 -0.02 0.33 -0.75 4.34 4.01 3kawF1 ALA 87 HB3 0.06 0.05 -0.07 -0.04 1.41 1.41 3kawF1 PRO 88 HA 0.04 0.05 0.37 -0.51 4.44 4.38 3kawF1 PRO 88 HB2 0.03 -0.01 0.03 -0.04 2.28 2.28 3kawF1 PRO 88 HB3 0.03 0.32 0.14 -0.04 2.02 2.47 3kawF1 PRO 88 HG2 0.09 -0.05 -0.01 -0.04 2.03 2.02 3kawF1 PRO 88 HG3 0.06 0.10 0.04 -0.04 2.03 2.19 3kawF1 PRO 88 HD2 0.11 -0.03 -0.37 -0.04 3.68 3.35 3kawF1 PRO 88 HD3 0.06 0.17 0.04 -0.04 3.65 3.88 3kawF1 ALA 89 H 0.08 0.22 -0.35 -0.55 8.40 7.81 3kawF1 ALA 89 HA 0.01 0.04 0.45 -0.75 4.34 4.09 3kawF1 ALA 89 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 3kawF1 ALA 90 H 0.09 0.44 -0.17 -0.55 8.40 8.22 3kawF1 ALA 90 HA 0.07 0.01 0.47 -0.75 4.34 4.14 3kawF1 ALA 90 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 3kawF1 CYS 91 H 0.07 0.67 -0.05 -0.55 8.50 8.64 3kawF1 CYS 91 HA 0.18 -0.02 0.38 -0.75 4.58 4.37 3kawF1 CYS 91 HB2 0.02 0.15 0.05 -0.04 2.97 3.15 3kawF1 CYS 91 HB3 -0.04 -0.02 -0.04 -0.04 2.97 2.83 3kawF1 GLU 92 H 0.02 0.53 -0.28 -0.55 8.60 8.33 3kawF1 GLU 92 HA -0.03 0.02 0.40 -0.75 4.29 3.92 3kawF1 GLU 92 HB2 -0.01 0.08 0.16 -0.04 2.09 2.27 3kawF1 GLU 92 HB3 -0.00 0.20 0.20 -0.04 1.99 2.35 3kawF1 GLU 92 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.25 3kawF1 GLU 92 HG3 -0.04 -0.04 -0.21 -0.04 2.34 2.01 3kawF1 LEU 93 H 0.03 0.44 -0.17 -0.55 8.37 8.13 3kawF1 LEU 93 HA -0.02 0.01 0.46 -0.75 4.35 4.03 3kawF1 LEU 93 HB2 0.05 0.04 0.14 -0.04 1.64 1.82 3kawF1 LEU 93 HB3 0.08 0.13 0.18 -0.04 1.64 1.99 3kawF1 LEU 93 HG 0.23 -0.03 -0.14 -0.04 1.64 1.65 3kawF1 LEU 93 HD13 0.17 -0.01 0.04 -0.04 0.93 1.08 3kawF1 LEU 93 HD23 0.08 -0.00 -0.00 -0.04 0.89 0.93 3kawF1 ALA 94 H 0.13 0.63 -0.04 -0.55 8.40 8.56 3kawF1 ALA 94 HA 0.18 -0.02 0.32 -0.75 4.34 4.07 3kawF1 ALA 94 HB3 0.26 0.02 -0.05 -0.04 1.41 1.60 3kawF1 ALA 95 H 0.09 0.85 -0.19 -0.55 8.40 8.60 3kawF1 ALA 95 HA 0.10 -0.02 0.39 -0.75 4.34 4.06 3kawF1 ALA 95 HB3 -0.13 0.02 0.09 -0.04 1.41 1.34 3kawF1 ARG 96 H -0.06 0.60 -0.11 -0.55 8.46 8.34 3kawF1 ARG 96 HA -0.12 -0.01 0.40 -0.75 4.34 3.86 3kawF1 ARG 96 HB2 -0.19 0.08 0.18 -0.04 1.90 1.93 3kawF1 ARG 96 HB3 -0.38 0.14 0.24 -0.04 1.80 1.76 3kawF1 ARG 96 HG2 -0.69 -0.04 -0.23 -0.04 1.67 0.66 3kawF1 ARG 96 HG3 -0.26 -0.04 0.02 -0.04 1.67 1.35 3kawF1 ARG 96 HD2 -0.77 -0.00 0.01 -0.04 3.22 2.42 3kawF1 ARG 96 HD3 -0.35 -0.04 -0.02 -0.04 3.22 2.77 3kawF1 TYR 97 H -0.09 0.56 -0.07 -0.55 8.29 8.15 3kawF1 TYR 97 HA -0.01 0.00 0.51 -0.75 4.56 4.31 3kawF1 TYR 97 HB2 -0.00 0.12 0.06 -0.04 3.06 3.19 3kawF1 TYR 97 HB3 -0.06 -0.05 0.09 -0.04 2.98 2.92 3kawF1 TYR 97 HD2 -0.04 0.02 -0.01 -0.04 7.15 7.08 3kawF1 TYR 97 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 3kawF1 ALA 98 H 0.12 0.40 -0.63 -0.55 8.40 7.74 3kawF1 ALA 98 HA 0.11 0.00 0.57 -0.75 4.34 4.27 3kawF1 ALA 98 HB3 0.25 0.06 0.15 -0.04 1.41 1.83 3kawF1 LEU 99 H 0.05 0.58 0.04 -0.55 8.37 8.49 3kawF1 LEU 99 HA 0.04 0.02 0.40 -0.75 4.35 4.05 3kawF1 LEU 99 HB2 0.01 -0.05 0.07 -0.04 1.64 1.64 3kawF1 LEU 99 HB3 0.01 0.04 0.12 -0.04 1.64 1.77 3kawF1 LEU 99 HG -0.01 0.32 0.21 -0.04 1.64 2.13 3kawF1 LEU 99 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.63 3kawF1 LEU 99 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 3kawF1 ALA 100 H 0.06 0.35 -0.27 -0.55 8.40 7.99 3kawF1 ALA 100 HA 0.09 0.03 0.38 -0.75 4.34 4.08 3kawF1 ALA 100 HB3 0.14 0.03 0.07 -0.04 1.41 1.60 3kawF1 CYS 101 H 0.11 0.42 -0.38 -0.55 8.50 8.09 3kawF1 CYS 101 HA 0.23 -0.03 0.42 -0.75 4.58 4.45 3kawF1 CYS 101 HB2 0.07 0.09 0.11 -0.04 2.97 3.20 3kawF1 CYS 101 HB3 0.06 0.17 0.24 -0.04 2.97 3.39 3kawF1 ALA 102 H 0.04 0.66 0.02 -0.55 8.40 8.58 3kawF1 ALA 102 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 3kawF1 ALA 102 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 3kawF1 GLU 103 H 0.04 0.59 -0.29 -0.55 8.60 8.39 3kawF1 GLU 103 HA 0.01 0.02 0.49 -0.75 4.29 4.06 3kawF1 GLU 103 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 3kawF1 GLU 103 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 3kawF1 GLU 103 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 3kawF1 GLU 103 HG3 0.02 0.10 0.07 -0.04 2.34 2.49 3kawF1 ARG 104 H 0.03 0.40 -0.21 -0.55 8.46 8.12 3kawF1 ARG 104 HA -0.03 0.15 0.87 -0.75 4.34 4.58 3kawF1 ARG 104 HB2 -0.13 0.05 0.09 -0.04 1.90 1.86 3kawF1 ARG 104 HB3 -0.14 -0.12 0.11 -0.04 1.80 1.60 3kawF1 ARG 104 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.52 3kawF1 ARG 104 HG3 0.07 0.25 0.06 -0.04 1.67 2.01 3kawF1 ARG 104 HD2 -0.41 -0.04 -0.02 -0.04 3.22 2.71 3kawF1 ARG 104 HD3 -0.06 -0.07 -0.01 -0.04 3.22 3.04 3kawF1 CYS 105 H -0.05 0.42 -0.03 -0.55 8.50 8.29 3kawF1 CYS 105 HA -0.07 0.12 0.95 -0.75 4.58 4.82 3kawF1 CYS 105 HB2 -0.19 0.09 -0.04 -0.04 2.97 2.79 3kawF1 CYS 105 HB3 -0.57 -0.09 0.08 -0.04 2.97 2.35 3kawF1 ASP 106 H -0.04 0.24 -0.14 -0.55 8.40 7.91 3kawF1 ASP 106 HA -0.04 0.32 0.55 -0.75 4.63 4.70 3kawF1 ASP 106 HB2 -0.02 0.27 0.21 -0.04 2.71 3.13 3kawF1 ASP 106 HB3 -0.01 -0.03 -0.00 -0.04 2.70 2.62 3kawF1 GLY 107 H 0.01 0.28 0.01 -0.55 8.43 8.17 3kawF1 GLY 107 HA2 0.02 0.10 0.35 -0.51 4.01 3.97 3kawF1 GLY 107 HA3 0.03 -0.01 0.32 -0.51 4.01 3.85 3kawF1 ASP 108 H 0.02 0.14 0.15 -0.55 8.40 8.16 3kawF1 ASP 108 HA 0.01 0.14 0.49 -0.75 4.63 4.52 3kawF1 ASP 108 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 3kawF1 ASP 108 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 3kawF1 GLU 109 H 0.03 -0.02 -0.08 -0.55 8.60 7.98 3kawF1 GLU 109 HA 0.02 0.15 0.38 -0.75 4.29 4.09 3kawF1 GLU 109 HB2 0.06 -0.11 0.00 -0.04 2.09 2.01 3kawF1 GLU 109 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 3kawF1 GLU 109 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 3kawF1 GLU 109 HG3 0.04 -0.02 0.08 -0.04 2.34 2.39 3kawF1 PRO 110 HA 0.03 0.16 0.49 -0.51 4.44 4.60 3kawF1 PRO 110 HB2 0.02 0.06 0.05 -0.04 2.28 2.38 3kawF1 PRO 110 HB3 0.02 0.10 0.15 -0.04 2.02 2.24 3kawF1 PRO 110 HG2 0.03 -0.14 0.17 -0.04 2.03 2.04 3kawF1 PRO 110 HG3 0.02 0.12 0.12 -0.04 2.03 2.24 3kawF1 PRO 110 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 3kawF1 PRO 110 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 3kawF1 LEU 111 H 0.05 0.17 -0.00 -0.55 8.37 8.04 3kawF1 LEU 111 HA 0.08 0.10 0.46 -0.75 4.35 4.22 3kawF1 LEU 111 HB2 0.06 -0.03 0.10 -0.04 1.64 1.73 3kawF1 LEU 111 HB3 0.16 0.05 -0.05 -0.04 1.64 1.75 3kawF1 LEU 111 HG 0.10 0.04 -0.05 -0.04 1.64 1.68 3kawF1 LEU 111 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 3kawF1 LEU 111 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3kawF1 GLU 112 H 0.10 0.02 -0.55 -0.55 8.60 7.62 3kawF1 GLU 112 HA 0.17 0.15 0.45 -0.75 4.29 4.31 3kawF1 GLU 112 HB2 0.07 0.11 -0.12 -0.04 2.09 2.11 3kawF1 GLU 112 HB3 0.07 0.14 -0.18 -0.04 1.99 1.98 3kawF1 GLU 112 HG2 0.36 0.08 -0.05 -0.04 2.34 2.69 3kawF1 GLU 112 HG3 0.13 -0.15 -0.04 -0.04 2.34 2.23 3kawF1 ARG 113 H 0.04 0.39 -0.25 -0.55 8.46 8.09 3kawF1 ARG 113 HA -0.00 0.08 0.84 -0.75 4.34 4.51 3kawF1 ARG 113 HB2 0.01 -0.06 0.10 -0.04 1.90 1.90 3kawF1 ARG 113 HB3 0.01 0.25 0.09 -0.04 1.80 2.11 3kawF1 ARG 113 HG2 0.02 0.10 0.18 -0.04 1.67 1.93 3kawF1 ARG 113 HG3 0.02 -0.04 -0.13 -0.04 1.67 1.47 3kawF1 ARG 113 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3kawF1 ARG 113 HD3 0.01 0.09 -0.01 -0.04 3.22 3.27 3kawF1 GLU 114 H 0.03 0.50 0.05 -0.55 8.60 8.64 3kawF1 GLU 114 HA 0.01 0.04 0.43 -0.75 4.29 4.02 3kawF1 GLU 114 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 3kawF1 GLU 114 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 3kawF1 GLU 114 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 3kawF1 GLU 114 HG3 0.03 0.40 0.03 -0.04 2.34 2.76 3kawF1 CYS 115 H -0.00 0.41 -0.29 -0.55 8.50 8.07 3kawF1 CYS 115 HA -0.02 0.01 0.36 -0.75 4.58 4.18 3kawF1 CYS 115 HB2 -0.06 0.08 0.01 -0.04 2.97 2.96 3kawF1 CYS 115 HB3 -0.25 0.14 0.02 -0.04 2.97 2.84 3kawF1 ALA 116 H -0.06 0.26 -0.35 -0.55 8.40 7.70 3kawF1 ALA 116 HA -0.04 -0.02 0.42 -0.75 4.34 3.96 3kawF1 ALA 116 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 3kawF1 GLY 117 H -0.00 0.57 -0.26 -0.55 8.43 8.19 3kawF1 GLY 117 HA2 0.01 0.02 0.46 -0.51 4.01 3.99 3kawF1 GLY 117 HA3 0.01 0.08 0.31 -0.51 4.01 3.89 3kawF1 ALA 118 H 0.01 0.61 -0.03 -0.55 8.40 8.45 3kawF1 ALA 118 HA 0.04 -0.00 0.36 -0.75 4.34 3.98 3kawF1 ALA 118 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 3kawF1 CYS 119 H 0.02 0.42 -0.37 -0.55 8.50 8.03 3kawF1 CYS 119 HA 0.13 0.02 0.44 -0.75 4.58 4.42 3kawF1 CYS 119 HB2 0.03 0.12 0.14 -0.04 2.97 3.21 3kawF1 CYS 119 HB3 0.07 -0.00 -0.06 -0.04 2.97 2.94 3kawF1 ARG 120 H 0.04 0.47 -0.12 -0.55 8.46 8.29 3kawF1 ARG 120 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 3kawF1 ARG 120 HB2 0.02 0.09 0.16 -0.04 1.90 2.13 3kawF1 ARG 120 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 3kawF1 ARG 120 HG2 0.02 0.49 0.24 -0.04 1.67 2.38 3kawF1 ARG 120 HG3 0.01 -0.07 0.03 -0.04 1.67 1.60 3kawF1 ARG 120 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3kawF1 ARG 120 HD3 0.01 -0.06 0.02 -0.04 3.22 3.15 3kawF1 ARG 121 H 0.05 0.63 -0.13 -0.55 8.46 8.45 3kawF1 ARG 121 HA 0.02 -0.00 0.39 -0.75 4.34 3.99 3kawF1 ARG 121 HB2 0.06 0.13 0.13 -0.04 1.90 2.17 3kawF1 ARG 121 HB3 0.05 -0.05 -0.00 -0.04 1.80 1.76 3kawF1 ARG 121 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 3kawF1 ARG 121 HG3 0.03 0.10 0.01 -0.04 1.67 1.77 3kawF1 ARG 121 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 3kawF1 ARG 121 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 3kawF1 PHE 122 H 0.19 0.48 -0.27 -0.55 8.34 8.18 3kawF1 PHE 122 HA 0.00 -0.03 0.38 -0.75 4.62 4.22 3kawF1 PHE 122 HB2 0.01 0.14 -0.00 -0.04 3.15 3.25 3kawF1 PHE 122 HB3 0.00 0.10 0.18 -0.04 3.06 3.30 3kawF1 PHE 122 HD2 0.01 0.01 -0.15 -0.04 7.28 7.10 3kawF1 PHE 122 HE2 0.01 -0.01 -0.32 -0.04 7.38 7.03 3kawF1 PHE 122 HZ 0.02 -0.06 -0.09 -0.04 7.32 7.15 3kawF1 VAL 123 H 0.04 0.64 -0.04 -0.55 8.24 8.33 3kawF1 VAL 123 HA -0.32 -0.03 0.37 -0.75 4.13 3.39 3kawF1 VAL 123 HB -0.03 0.14 0.14 -0.04 2.12 2.34 3kawF1 VAL 123 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.76 3kawF1 VAL 123 HG23 0.03 0.04 0.09 -0.04 0.95 1.07 3kawF1 GLU 124 H -0.06 0.44 -0.38 -0.55 8.60 8.05 3kawF1 GLU 124 HA -0.06 0.01 0.48 -0.75 4.29 3.97 3kawF1 GLU 124 HB2 -0.02 0.17 0.18 -0.04 2.09 2.38 3kawF1 GLU 124 HB3 -0.03 -0.05 -0.00 -0.04 1.99 1.86 3kawF1 GLU 124 HG2 -0.02 0.22 0.02 -0.04 2.34 2.53 3kawF1 GLU 124 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 3kawF1 ALA 125 H -0.08 0.53 -0.02 -0.55 8.40 8.28 3kawF1 ALA 125 HA -0.05 0.01 0.38 -0.75 4.34 3.93 3kawF1 ALA 125 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 3kawF1 CYS 126 H -0.25 0.31 -0.68 -0.55 8.50 7.34 3kawF1 CYS 126 HA -0.14 0.04 0.53 -0.75 4.58 4.26 3kawF1 CYS 126 HB2 -0.30 0.21 0.06 -0.04 2.97 2.90 3kawF1 CYS 126 HB3 -0.19 -0.10 -0.07 -0.04 2.97 2.57 3kawF1 ARG 127 H -0.10 0.43 -0.11 -0.55 8.46 8.13 3kawF1 ARG 127 HA -0.06 -0.03 0.42 -0.75 4.34 3.92 3kawF1 ARG 127 HB2 -0.05 0.17 0.19 -0.04 1.90 2.17 3kawF1 ARG 127 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.68 3kawF1 ARG 127 HG2 -0.07 0.20 0.23 -0.04 1.67 1.99 3kawF1 ARG 127 HG3 -0.04 -0.06 0.12 -0.04 1.67 1.64 3kawF1 ARG 127 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 3kawF1 ARG 127 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 3kawF1 PRO 128 HA -0.02 0.09 0.47 -0.51 4.44 4.47 3kawF1 PRO 128 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.31 3kawF1 PRO 128 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 3kawF1 PRO 128 HG2 -0.03 0.13 -0.08 -0.04 2.03 2.00 3kawF1 PRO 128 HG3 -0.02 -0.02 0.03 -0.04 2.03 1.97 3kawF1 PRO 128 HD2 -0.06 0.11 -0.46 -0.04 3.68 3.23 3kawF1 PRO 128 HD3 -0.04 0.08 0.07 -0.04 3.65 3.72 3kawF1 LEU 129 H -0.04 0.48 -0.62 -0.55 8.37 7.64 3kawF1 LEU 129 HA -0.01 0.16 0.87 -0.75 4.35 4.62 3kawF1 LEU 129 HB2 -0.03 0.08 -0.01 -0.04 1.64 1.64 3kawF1 LEU 129 HB3 -0.00 -0.12 0.04 -0.04 1.64 1.52 3kawF1 LEU 129 HG -0.02 0.02 -0.39 -0.04 1.64 1.22 3kawF1 LEU 129 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 3kawF1 LEU 129 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 3kawF1 LEU 130 H -0.03 0.32 0.07 -0.55 8.37 8.18 3kawF1 LEU 130 HA -0.02 0.03 0.45 -0.75 4.35 4.06 3kawF1 LEU 130 HB2 -0.03 0.10 0.17 -0.04 1.64 1.84 3kawF1 LEU 130 HB3 -0.03 -0.10 -0.01 -0.04 1.64 1.46 3kawF1 LEU 130 HG -0.06 0.35 -0.11 -0.04 1.64 1.77 3kawF1 LEU 130 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.79 3kawF1 LEU 130 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.69 3kawF1 PRO 131 HA 0.00 0.14 0.20 -0.51 4.44 4.27 3kawF1 PRO 131 HB2 0.00 0.00 0.05 -0.04 2.28 2.30 3kawF1 PRO 131 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 3kawF1 PRO 131 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 3kawF1 PRO 131 HG3 0.00 -0.03 -0.05 -0.04 2.03 1.91 3kawF1 PRO 131 HD2 -0.01 0.06 0.14 -0.04 3.68 3.83 3kawF1 PRO 131 HD3 0.01 0.12 0.08 -0.04 3.65 3.82