============================================================================= 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 -21.706 3.413 67.940 -99.200 -91.000 HIS 34 0.900 -12.561 8.003 68.694 -99.200 -91.000 TRP 55 1.040 1.532 -2.586 88.354 -99.200 -91.000 TRP6 55 1.020 2.640 -4.225 87.058 -99.200 -91.000 TYR 66 0.840 -6.810 7.081 74.484 -99.200 -91.000 PHE 91 1.000 -14.321 2.757 82.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kawH1 ALA 32 HA 0.00 0.06 0.26 -0.75 4.34 3.91 3kawH1 ALA 32 HB3 0.00 -0.02 0.08 -0.04 1.41 1.44 3kawH1 PRO 33 HA 0.00 0.08 0.48 -0.51 4.44 4.49 3kawH1 PRO 33 HB2 -0.00 0.13 -0.03 -0.04 2.28 2.34 3kawH1 PRO 33 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 3kawH1 PRO 33 HG2 0.00 -0.02 0.09 -0.04 2.03 2.07 3kawH1 PRO 33 HG3 -0.00 0.10 0.09 -0.04 2.03 2.17 3kawH1 PRO 33 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 3kawH1 PRO 33 HD3 0.00 0.16 0.17 -0.04 3.65 3.93 3kawH1 GLU 34 H 0.01 0.13 -0.18 -0.55 8.60 8.01 3kawH1 GLU 34 HA 0.02 0.15 0.46 -0.75 4.29 4.16 3kawH1 GLU 34 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 3kawH1 GLU 34 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 3kawH1 GLU 34 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 3kawH1 GLU 34 HG3 0.01 0.04 0.01 -0.04 2.34 2.37 3kawH1 GLU 35 H 0.01 0.15 -0.26 -0.55 8.60 7.96 3kawH1 GLU 35 HA 0.02 0.07 0.45 -0.75 4.29 4.07 3kawH1 GLU 35 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 3kawH1 GLU 35 HB3 0.01 0.24 0.14 -0.04 1.99 2.34 3kawH1 GLU 35 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 3kawH1 GLU 35 HG3 0.02 -0.03 -0.26 -0.04 2.34 2.02 3kawH1 ARG 36 H 0.01 0.50 -0.08 -0.55 8.46 8.34 3kawH1 ARG 36 HA 0.02 0.00 0.40 -0.75 4.34 4.01 3kawH1 ARG 36 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 3kawH1 ARG 36 HB3 0.01 0.07 0.10 -0.04 1.80 1.94 3kawH1 ARG 36 HG2 0.01 0.28 0.18 -0.04 1.67 2.10 3kawH1 ARG 36 HG3 0.00 0.00 -0.16 -0.04 1.67 1.48 3kawH1 ARG 36 HD2 -0.01 0.05 0.06 -0.04 3.22 3.29 3kawH1 ARG 36 HD3 -0.00 -0.05 -0.00 -0.04 3.22 3.12 3kawH1 CYS 37 H 0.03 0.35 -0.46 -0.55 8.50 7.87 3kawH1 CYS 37 HA 0.05 0.03 0.43 -0.75 4.58 4.33 3kawH1 CYS 37 HB2 -0.00 0.28 0.08 -0.04 2.97 3.28 3kawH1 CYS 37 HB3 0.04 0.11 0.11 -0.04 2.97 3.20 3kawH1 ARG 38 H 0.06 0.45 -0.14 -0.55 8.46 8.28 3kawH1 ARG 38 HA 0.09 -0.01 0.39 -0.75 4.34 4.06 3kawH1 ARG 38 HB2 0.05 0.06 0.10 -0.04 1.90 2.07 3kawH1 ARG 38 HB3 0.04 0.12 0.18 -0.04 1.80 2.10 3kawH1 ARG 38 HG2 0.03 -0.06 -0.16 -0.04 1.67 1.44 3kawH1 ARG 38 HG3 0.04 -0.03 0.11 -0.04 1.67 1.74 3kawH1 ARG 38 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 3kawH1 ARG 38 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 3kawH1 LEU 39 H 0.05 0.59 -0.16 -0.55 8.37 8.30 3kawH1 LEU 39 HA 0.03 0.00 0.45 -0.75 4.35 4.08 3kawH1 LEU 39 HB2 0.04 0.14 0.16 -0.04 1.64 1.93 3kawH1 LEU 39 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 3kawH1 LEU 39 HG 0.02 -0.05 0.03 -0.04 1.64 1.60 3kawH1 LEU 39 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 3kawH1 LEU 39 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3kawH1 ALA 40 H 0.09 0.55 -0.16 -0.55 8.40 8.33 3kawH1 ALA 40 HA 0.09 -0.03 0.39 -0.75 4.34 4.03 3kawH1 ALA 40 HB3 0.16 0.04 0.08 -0.04 1.41 1.65 3kawH1 ALA 41 H 0.18 0.59 -0.29 -0.55 8.40 8.34 3kawH1 ALA 41 HA -0.42 -0.01 0.41 -0.75 4.34 3.57 3kawH1 ALA 41 HB3 0.06 0.07 0.14 -0.04 1.41 1.64 3kawH1 GLN 42 H 0.01 0.67 0.00 -0.55 8.47 8.61 3kawH1 GLN 42 HA -0.03 -0.03 0.37 -0.75 4.36 3.92 3kawH1 GLN 42 HB2 0.01 0.17 0.23 -0.04 2.15 2.52 3kawH1 GLN 42 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.96 3kawH1 GLN 42 HG2 0.00 -0.02 0.03 -0.04 2.40 2.36 3kawH1 GLN 42 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 3kawH1 GLN 42 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 3kawH1 GLN 42 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 3kawH1 ALA 43 H 0.01 0.65 -0.29 -0.55 8.40 8.22 3kawH1 ALA 43 HA 0.00 -0.05 0.40 -0.75 4.34 3.95 3kawH1 ALA 43 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 3kawH1 CYS 44 H -0.05 0.58 -0.27 -0.55 8.50 8.21 3kawH1 CYS 44 HA -0.03 -0.05 0.43 -0.75 4.58 4.19 3kawH1 CYS 44 HB2 -0.10 0.13 0.07 -0.04 2.97 3.03 3kawH1 CYS 44 HB3 -0.30 0.17 0.17 -0.04 2.97 2.96 3kawH1 ILE 45 H -0.09 0.54 -0.11 -0.55 8.25 8.04 3kawH1 ILE 45 HA -0.06 -0.01 0.38 -0.75 4.18 3.74 3kawH1 ILE 45 HB -0.03 0.13 0.21 -0.04 1.89 2.15 3kawH1 ILE 45 HG12 -0.09 0.34 0.01 -0.04 1.49 1.71 3kawH1 ILE 45 HG13 -0.05 -0.06 -0.04 -0.04 1.21 1.03 3kawH1 ILE 45 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.76 3kawH1 ILE 45 HD13 -0.09 -0.05 -0.15 -0.04 0.88 0.55 3kawH1 ARG 46 H -0.02 0.57 -0.03 -0.55 8.46 8.43 3kawH1 ARG 46 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 3kawH1 ARG 46 HB2 0.00 0.14 0.13 -0.04 1.90 2.13 3kawH1 ARG 46 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.69 3kawH1 ARG 46 HG2 0.00 -0.05 0.03 -0.04 1.67 1.62 3kawH1 ARG 46 HG3 -0.00 0.13 0.07 -0.04 1.67 1.82 3kawH1 ARG 46 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3kawH1 ARG 46 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 3kawH1 ALA 47 H -0.00 0.52 -0.26 -0.55 8.40 8.12 3kawH1 ALA 47 HA 0.03 -0.04 0.38 -0.75 4.34 3.96 3kawH1 ALA 47 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 3kawH1 CYS 48 H 0.00 0.71 -0.09 -0.55 8.50 8.57 3kawH1 CYS 48 HA 0.07 -0.03 0.50 -0.75 4.58 4.36 3kawH1 CYS 48 HB2 0.00 0.13 0.19 -0.04 2.97 3.25 3kawH1 CYS 48 HB3 0.04 -0.03 0.04 -0.04 2.97 2.98 3kawH1 GLU 49 H 0.02 0.68 -0.08 -0.55 8.60 8.67 3kawH1 GLU 49 HA 0.03 0.01 0.43 -0.75 4.29 4.01 3kawH1 GLU 49 HB2 0.01 0.07 0.10 -0.04 2.09 2.24 3kawH1 GLU 49 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.90 3kawH1 GLU 49 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 3kawH1 GLU 49 HG3 0.00 0.30 0.03 -0.04 2.34 2.64 3kawH1 ARG 50 H 0.04 0.66 -0.11 -0.55 8.46 8.50 3kawH1 ARG 50 HA 0.02 0.02 0.33 -0.75 4.34 3.96 3kawH1 ARG 50 HB2 0.03 0.17 0.14 -0.04 1.90 2.21 3kawH1 ARG 50 HB3 0.06 0.07 0.12 -0.04 1.80 2.02 3kawH1 ARG 50 HG2 0.04 -0.07 -0.07 -0.04 1.67 1.53 3kawH1 ARG 50 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 3kawH1 ARG 50 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 3kawH1 ARG 50 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 3kawH1 TYR 51 H 0.17 0.54 -0.16 -0.55 8.29 8.29 3kawH1 TYR 51 HA 0.00 -0.11 0.38 -0.75 4.56 4.08 3kawH1 TYR 51 HB2 0.00 0.12 0.12 -0.04 3.06 3.26 3kawH1 TYR 51 HB3 0.00 0.13 0.19 -0.04 2.98 3.26 3kawH1 TYR 51 HD2 0.01 -0.02 -0.16 -0.04 7.15 6.93 3kawH1 TYR 51 HE2 0.00 -0.04 -0.09 -0.04 6.85 6.68 3kawH1 LEU 52 H 0.12 0.61 -0.16 -0.55 8.37 8.40 3kawH1 LEU 52 HA -0.13 -0.04 0.42 -0.75 4.35 3.85 3kawH1 LEU 52 HB2 0.06 0.28 0.22 -0.04 1.64 2.17 3kawH1 LEU 52 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 3kawH1 LEU 52 HG 0.08 -0.07 0.08 -0.04 1.64 1.69 3kawH1 LEU 52 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 3kawH1 LEU 52 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 3kawH1 ALA 53 H -0.02 0.55 -0.24 -0.55 8.40 8.15 3kawH1 ALA 53 HA -0.05 0.16 0.82 -0.75 4.34 4.51 3kawH1 ALA 53 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 3kawH1 LEU 54 H -0.10 0.14 -0.25 -0.55 8.37 7.61 3kawH1 LEU 54 HA -0.04 0.15 0.79 -0.75 4.35 4.49 3kawH1 LEU 54 HB2 -0.01 0.25 0.02 -0.04 1.64 1.86 3kawH1 LEU 54 HB3 -0.01 -0.16 -0.00 -0.04 1.64 1.42 3kawH1 LEU 54 HG -0.01 0.01 0.07 -0.04 1.64 1.67 3kawH1 LEU 54 HD13 -0.00 0.02 -0.34 -0.04 0.93 0.56 3kawH1 LEU 54 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.79 3kawH1 CYS 55 H -0.20 0.46 0.19 -0.55 8.50 8.39 3kawH1 CYS 55 HA -0.07 -0.01 0.66 -0.75 4.58 4.40 3kawH1 CYS 55 HB2 -0.22 -0.03 0.13 -0.04 2.97 2.81 3kawH1 CYS 55 HB3 -0.63 0.19 0.19 -0.04 2.97 2.67 3kawH1 THR 56 H -0.05 0.09 0.24 -0.55 8.28 8.01 3kawH1 THR 56 HA -0.06 0.25 0.66 -0.75 4.39 4.49 3kawH1 THR 56 HB -0.02 -0.06 0.08 -0.04 4.32 4.28 3kawH1 THR 56 HG23 -0.02 0.01 0.06 -0.04 1.22 1.22 3kawH1 GLU 57 H -0.04 -0.02 -0.02 -0.55 8.60 7.97 3kawH1 GLU 57 HA -0.02 0.28 0.87 -0.75 4.29 4.67 3kawH1 GLU 57 HB2 0.01 -0.07 0.06 -0.04 2.09 2.05 3kawH1 GLU 57 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 3kawH1 GLU 57 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 3kawH1 GLU 57 HG3 -0.00 0.09 -0.02 -0.04 2.34 2.36 3kawH1 SER 58 H -0.10 0.09 -0.35 -0.55 8.46 7.56 3kawH1 SER 58 HA 0.03 0.02 0.39 -0.75 4.49 4.17 3kawH1 SER 58 HB2 -0.08 -0.05 0.03 -0.04 3.95 3.81 3kawH1 SER 58 HB3 -0.38 -0.03 0.03 -0.04 3.93 3.51 3kawH1 SER 59 H 0.03 0.03 0.21 -0.55 8.46 8.18 3kawH1 SER 59 HA -0.00 0.30 0.84 -0.75 4.49 4.87 3kawH1 SER 59 HB2 0.00 -0.05 0.21 -0.04 3.95 4.07 3kawH1 SER 59 HB3 0.00 0.18 0.10 -0.04 3.93 4.17 3kawH1 ARG 60 H 0.00 0.21 0.17 -0.55 8.46 8.30 3kawH1 ARG 60 HA 0.01 0.16 0.45 -0.75 4.34 4.21 3kawH1 ARG 60 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 3kawH1 ARG 60 HB3 0.00 0.06 0.14 -0.04 1.80 1.96 3kawH1 ARG 60 HG2 0.01 -0.01 0.09 -0.04 1.67 1.71 3kawH1 ARG 60 HG3 0.02 0.02 -0.20 -0.04 1.67 1.47 3kawH1 ARG 60 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 3kawH1 ARG 60 HD3 0.00 0.03 0.01 -0.04 3.22 3.23 3kawH1 GLU 61 H 0.01 0.08 -0.08 -0.55 8.60 8.06 3kawH1 GLU 61 HA 0.06 0.12 0.42 -0.75 4.29 4.14 3kawH1 GLU 61 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.12 3kawH1 GLU 61 HB3 -0.04 0.10 -0.06 -0.04 1.99 1.95 3kawH1 GLU 61 HG2 0.01 0.06 0.02 -0.04 2.34 2.40 3kawH1 GLU 61 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 3kawH1 GLN 62 H 0.02 0.02 -0.22 -0.55 8.47 7.73 3kawH1 GLN 62 HA -0.03 0.12 0.41 -0.75 4.36 4.10 3kawH1 GLN 62 HB2 0.10 -0.06 0.15 -0.04 2.15 2.30 3kawH1 GLN 62 HB3 0.19 0.07 0.05 -0.04 2.02 2.29 3kawH1 GLN 62 HG2 -0.04 0.18 0.03 -0.04 2.40 2.53 3kawH1 GLN 62 HG3 0.00 -0.15 0.10 -0.04 2.39 2.30 3kawH1 GLN 62 HE21 0.04 -0.07 0.05 -0.04 6.97 6.95 3kawH1 GLN 62 HE22 -0.01 0.70 0.27 -0.04 7.69 8.60 3kawH1 ARG 63 H 0.06 0.48 -0.21 -0.55 8.46 8.23 3kawH1 ARG 63 HA 0.12 0.04 0.45 -0.75 4.34 4.20 3kawH1 ARG 63 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 3kawH1 ARG 63 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 3kawH1 ARG 63 HG2 -0.07 -0.01 0.03 -0.04 1.67 1.58 3kawH1 ARG 63 HG3 -0.03 0.10 -0.07 -0.04 1.67 1.63 3kawH1 ARG 63 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 3kawH1 ARG 63 HD3 -0.08 0.09 -0.02 -0.04 3.22 3.17 3kawH1 GLN 64 H 0.08 0.43 -0.27 -0.55 8.47 8.16 3kawH1 GLN 64 HA 0.03 0.03 0.45 -0.75 4.36 4.12 3kawH1 GLN 64 HB2 0.04 0.07 0.13 -0.04 2.15 2.36 3kawH1 GLN 64 HB3 0.11 0.10 0.13 -0.04 2.02 2.32 3kawH1 GLN 64 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.30 3kawH1 GLN 64 HG3 -0.02 -0.05 0.07 -0.04 2.39 2.35 3kawH1 GLN 64 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 3kawH1 GLN 64 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 3kawH1 HIS 65 H 0.25 0.41 -0.21 -0.55 8.41 8.32 3kawH1 HIS 65 HA -0.01 0.02 0.40 -0.75 4.63 4.29 3kawH1 HIS 65 HB2 0.04 0.11 0.23 -0.04 3.26 3.59 3kawH1 HIS 65 HB3 0.02 -0.04 0.01 -0.04 3.20 3.14 3kawH1 HIS 65 HD2 0.04 0.07 -0.62 -0.04 6.97 6.42 3kawH1 HIS 65 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.63 3kawH1 ALA 66 H 0.17 0.58 0.02 -0.55 8.40 8.62 3kawH1 ALA 66 HA 0.06 0.01 0.41 -0.75 4.34 4.06 3kawH1 ALA 66 HB3 0.17 0.02 0.12 -0.04 1.41 1.68 3kawH1 GLY 67 H 0.07 0.58 -0.24 -0.55 8.43 8.28 3kawH1 GLY 67 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 3kawH1 GLY 67 HA3 0.02 0.10 0.32 -0.51 4.01 3.94 3kawH1 ASP 68 H -0.02 0.66 -0.09 -0.55 8.40 8.40 3kawH1 ASP 68 HA -0.05 0.02 0.52 -0.75 4.63 4.37 3kawH1 ASP 68 HB2 -0.15 0.12 0.14 -0.04 2.71 2.78 3kawH1 ASP 68 HB3 -0.15 -0.08 0.04 -0.04 2.70 2.47 3kawH1 CYS 69 H -0.02 0.66 -0.13 -0.55 8.50 8.47 3kawH1 CYS 69 HA 0.01 -0.01 0.40 -0.75 4.58 4.22 3kawH1 CYS 69 HB2 0.03 0.03 0.02 -0.04 2.97 3.01 3kawH1 CYS 69 HB3 0.01 0.10 0.16 -0.04 2.97 3.20 3kawH1 ALA 70 H -0.01 0.64 -0.19 -0.55 8.40 8.29 3kawH1 ALA 70 HA -0.06 0.01 0.38 -0.75 4.34 3.91 3kawH1 ALA 70 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 3kawH1 ASP 71 H -0.02 0.48 -0.19 -0.55 8.40 8.12 3kawH1 ASP 71 HA -0.02 0.02 0.43 -0.75 4.63 4.30 3kawH1 ASP 71 HB2 -0.03 0.09 0.21 -0.04 2.71 2.94 3kawH1 ASP 71 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.60 3kawH1 LEU 72 H -0.02 0.72 -0.11 -0.55 8.37 8.42 3kawH1 LEU 72 HA 0.02 -0.02 0.45 -0.75 4.35 4.05 3kawH1 LEU 72 HB2 0.02 0.13 0.21 -0.04 1.64 1.96 3kawH1 LEU 72 HB3 0.08 -0.10 0.01 -0.04 1.64 1.59 3kawH1 LEU 72 HG -0.01 0.06 0.05 -0.04 1.64 1.69 3kawH1 LEU 72 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 3kawH1 LEU 72 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.85 3kawH1 CYS 73 H -0.09 0.74 -0.08 -0.55 8.50 8.53 3kawH1 CYS 73 HA -0.16 -0.02 0.42 -0.75 4.58 4.07 3kawH1 CYS 73 HB2 -0.21 0.12 0.08 -0.04 2.97 2.92 3kawH1 CYS 73 HB3 -0.42 -0.06 0.05 -0.04 2.97 2.50 3kawH1 ARG 74 H -0.05 0.36 -0.59 -0.55 8.46 7.64 3kawH1 ARG 74 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 3kawH1 ARG 74 HB2 -0.03 0.19 0.17 -0.04 1.90 2.19 3kawH1 ARG 74 HB3 -0.01 0.24 0.20 -0.04 1.80 2.19 3kawH1 ARG 74 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.56 3kawH1 ARG 74 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.55 3kawH1 ARG 74 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3kawH1 ARG 74 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3kawH1 LEU 75 H 0.01 0.47 -0.06 -0.55 8.37 8.24 3kawH1 LEU 75 HA 0.03 0.02 0.47 -0.75 4.35 4.12 3kawH1 LEU 75 HB2 0.03 0.02 0.12 -0.04 1.64 1.77 3kawH1 LEU 75 HB3 0.04 0.14 0.18 -0.04 1.64 1.97 3kawH1 LEU 75 HG 0.06 -0.07 0.03 -0.04 1.64 1.62 3kawH1 LEU 75 HD13 0.04 -0.00 0.00 -0.04 0.93 0.93 3kawH1 LEU 75 HD23 0.07 0.00 -0.22 -0.04 0.89 0.70 3kawH1 ALA 76 H 0.04 0.52 -0.18 -0.55 8.40 8.24 3kawH1 ALA 76 HA 0.09 -0.03 0.32 -0.75 4.34 3.97 3kawH1 ALA 76 HB3 0.14 0.05 0.03 -0.04 1.41 1.58 3kawH1 ALA 77 H 0.02 0.69 -0.13 -0.55 8.40 8.43 3kawH1 ALA 77 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 3kawH1 ALA 77 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3kawH1 LEU 78 H 0.03 0.39 -0.48 -0.55 8.37 7.76 3kawH1 LEU 78 HA 0.02 0.02 0.50 -0.75 4.35 4.13 3kawH1 LEU 78 HB2 0.03 0.18 0.21 -0.04 1.64 2.03 3kawH1 LEU 78 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 3kawH1 LEU 78 HG 0.01 0.26 0.08 -0.04 1.64 1.95 3kawH1 LEU 78 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 3kawH1 LEU 78 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3kawH1 LEU 79 H 0.05 0.55 0.02 -0.55 8.37 8.45 3kawH1 LEU 79 HA 0.03 0.04 0.49 -0.75 4.35 4.16 3kawH1 LEU 79 HB2 0.08 0.10 0.06 -0.04 1.64 1.85 3kawH1 LEU 79 HB3 0.09 -0.16 0.02 -0.04 1.64 1.54 3kawH1 LEU 79 HG 0.09 0.28 0.05 -0.04 1.64 2.01 3kawH1 LEU 79 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.91 3kawH1 LEU 79 HD23 0.09 -0.03 -0.10 -0.04 0.89 0.81 3kawH1 LEU 80 H 0.05 0.44 -0.30 -0.55 8.37 8.00 3kawH1 LEU 80 HA 0.03 0.03 0.56 -0.75 4.35 4.22 3kawH1 LEU 80 HB2 0.06 0.14 0.13 -0.04 1.64 1.93 3kawH1 LEU 80 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 3kawH1 LEU 80 HG 0.05 0.09 0.04 -0.04 1.64 1.77 3kawH1 LEU 80 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 3kawH1 LEU 80 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.73 3kawH1 GLU 81 H 0.02 0.58 -0.05 -0.55 8.60 8.61 3kawH1 GLU 81 HA 0.01 0.01 0.40 -0.75 4.29 3.95 3kawH1 GLU 81 HB2 0.01 0.10 0.23 -0.04 2.09 2.38 3kawH1 GLU 81 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 3kawH1 GLU 81 HG2 0.01 -0.08 0.07 -0.04 2.34 2.30 3kawH1 GLU 81 HG3 0.02 0.48 0.21 -0.04 2.34 3.00 3kawH1 ARG 82 H 0.00 0.36 -0.15 -0.55 8.46 8.11 3kawH1 ARG 82 HA -0.01 0.08 0.50 -0.75 4.34 4.16 3kawH1 ARG 82 HB2 -0.02 0.05 0.05 -0.04 1.90 1.94 3kawH1 ARG 82 HB3 -0.04 -0.03 0.08 -0.04 1.80 1.78 3kawH1 ARG 82 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.60 3kawH1 ARG 82 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 3kawH1 ARG 82 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3kawH1 ARG 82 HD3 -0.00 0.09 0.06 -0.04 3.22 3.33 3kawH1 ARG 83 H 0.00 0.23 -1.27 -0.55 8.46 6.88 3kawH1 ARG 83 HA 0.00 0.01 0.42 -0.75 4.34 4.02 3kawH1 ARG 83 HB2 -0.01 -0.09 0.12 -0.04 1.90 1.89 3kawH1 ARG 83 HB3 -0.00 0.07 0.05 -0.04 1.80 1.88 3kawH1 ARG 83 HG2 -0.01 -0.00 -0.51 -0.04 1.67 1.10 3kawH1 ARG 83 HG3 -0.02 0.03 0.09 -0.04 1.67 1.72 3kawH1 ARG 83 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 3kawH1 ARG 83 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 3kawH1 SER 84 H -0.01 0.69 0.12 -0.55 8.46 8.72 3kawH1 SER 84 HA -0.11 0.22 0.68 -0.75 4.49 4.53 3kawH1 SER 84 HB2 -0.11 0.07 0.06 -0.04 3.95 3.94 3kawH1 SER 84 HB3 -0.01 0.02 0.15 -0.04 3.93 4.06 3kawH1 PRO 85 HA 0.02 0.16 0.53 -0.51 4.44 4.64 3kawH1 PRO 85 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 3kawH1 PRO 85 HB3 -0.05 0.07 0.14 -0.04 2.02 2.14 3kawH1 PRO 85 HG2 -0.66 -0.01 0.06 -0.04 2.03 1.38 3kawH1 PRO 85 HG3 -0.28 0.06 0.10 -0.04 2.03 1.87 3kawH1 PRO 85 HD2 -0.36 0.07 0.27 -0.04 3.68 3.62 3kawH1 PRO 85 HD3 -0.17 0.24 0.23 -0.04 3.65 3.91 3kawH1 TRP 86 H 0.01 0.09 -0.34 -0.55 7.97 7.18 3kawH1 TRP 86 HA 0.01 0.18 0.73 -0.75 4.62 4.78 3kawH1 TRP 86 HB2 0.01 0.02 -0.00 -0.04 3.23 3.22 3kawH1 TRP 86 HB3 0.01 -0.02 0.11 -0.04 3.23 3.29 3kawH1 TRP 86 HD1 0.01 0.10 -0.33 -0.04 7.22 6.96 3kawH1 TRP 86 HE1 0.00 0.02 -0.04 -0.04 10.20 10.15 3kawH1 TRP 86 HE3 0.01 -0.01 -0.01 -0.04 7.59 7.54 3kawH1 TRP 86 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 3kawH1 TRP 86 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.09 3kawH1 TRP 86 HH2 0.00 0.00 -0.00 -0.04 7.19 7.16 3kawH1 ALA 87 H 0.12 0.44 -0.42 -0.55 8.40 8.00 3kawH1 ALA 87 HA 0.12 -0.03 0.34 -0.75 4.34 4.02 3kawH1 ALA 87 HB3 0.06 0.05 -0.03 -0.04 1.41 1.45 3kawH1 PRO 88 HA 0.04 0.11 0.46 -0.51 4.44 4.54 3kawH1 PRO 88 HB2 0.03 -0.04 0.06 -0.04 2.28 2.29 3kawH1 PRO 88 HB3 0.03 0.21 0.19 -0.04 2.02 2.41 3kawH1 PRO 88 HG2 0.09 -0.08 0.02 -0.04 2.03 2.02 3kawH1 PRO 88 HG3 0.06 0.08 0.06 -0.04 2.03 2.20 3kawH1 PRO 88 HD2 0.12 -0.04 -0.40 -0.04 3.68 3.32 3kawH1 PRO 88 HD3 0.06 0.17 0.06 -0.04 3.65 3.90 3kawH1 ALA 89 H 0.09 0.23 -0.37 -0.55 8.40 7.80 3kawH1 ALA 89 HA 0.01 0.05 0.46 -0.75 4.34 4.12 3kawH1 ALA 89 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 3kawH1 ALA 90 H 0.09 0.45 -0.12 -0.55 8.40 8.27 3kawH1 ALA 90 HA 0.06 0.02 0.52 -0.75 4.34 4.18 3kawH1 ALA 90 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 3kawH1 CYS 91 H 0.07 0.52 -0.20 -0.55 8.50 8.34 3kawH1 CYS 91 HA 0.15 -0.02 0.40 -0.75 4.58 4.36 3kawH1 CYS 91 HB2 0.02 0.19 0.10 -0.04 2.97 3.25 3kawH1 CYS 91 HB3 -0.02 -0.03 -0.04 -0.04 2.97 2.84 3kawH1 GLU 92 H 0.02 0.37 -0.35 -0.55 8.60 8.10 3kawH1 GLU 92 HA -0.02 0.03 0.39 -0.75 4.29 3.94 3kawH1 GLU 92 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 3kawH1 GLU 92 HB3 -0.00 0.20 0.21 -0.04 1.99 2.36 3kawH1 GLU 92 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 3kawH1 GLU 92 HG3 -0.04 -0.03 -0.22 -0.04 2.34 2.01 3kawH1 LEU 93 H 0.03 0.40 -0.13 -0.55 8.37 8.12 3kawH1 LEU 93 HA -0.04 0.02 0.41 -0.75 4.35 3.99 3kawH1 LEU 93 HB2 0.04 0.04 0.14 -0.04 1.64 1.81 3kawH1 LEU 93 HB3 0.08 0.10 0.17 -0.04 1.64 1.94 3kawH1 LEU 93 HG 0.23 -0.03 -0.19 -0.04 1.64 1.61 3kawH1 LEU 93 HD13 0.13 -0.01 0.02 -0.04 0.93 1.02 3kawH1 LEU 93 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.92 3kawH1 ALA 94 H 0.12 0.62 -0.07 -0.55 8.40 8.52 3kawH1 ALA 94 HA 0.18 -0.03 0.32 -0.75 4.34 4.06 3kawH1 ALA 94 HB3 0.21 0.03 -0.05 -0.04 1.41 1.56 3kawH1 ALA 95 H 0.11 0.58 -0.37 -0.55 8.40 8.17 3kawH1 ALA 95 HA 0.17 -0.00 0.43 -0.75 4.34 4.18 3kawH1 ALA 95 HB3 -0.09 0.03 0.11 -0.04 1.41 1.42 3kawH1 ARG 96 H -0.05 0.61 -0.04 -0.55 8.46 8.42 3kawH1 ARG 96 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 3kawH1 ARG 96 HB2 -0.17 0.02 0.14 -0.04 1.90 1.86 3kawH1 ARG 96 HB3 -0.33 0.15 0.19 -0.04 1.80 1.77 3kawH1 ARG 96 HG2 -0.77 -0.01 -0.18 -0.04 1.67 0.66 3kawH1 ARG 96 HG3 -0.25 -0.05 0.03 -0.04 1.67 1.36 3kawH1 ARG 96 HD2 -0.24 0.02 -0.00 -0.04 3.22 2.95 3kawH1 ARG 96 HD3 -0.25 -0.03 -0.02 -0.04 3.22 2.88 3kawH1 TYR 97 H -0.00 0.46 -0.29 -0.55 8.29 7.90 3kawH1 TYR 97 HA -0.00 0.08 0.71 -0.75 4.56 4.59 3kawH1 TYR 97 HB2 0.00 0.11 0.04 -0.04 3.06 3.17 3kawH1 TYR 97 HB3 -0.05 -0.05 0.02 -0.04 2.98 2.85 3kawH1 TYR 97 HD2 -0.04 0.01 -0.04 -0.04 7.15 7.05 3kawH1 TYR 97 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.73 3kawH1 ALA 98 H 0.16 0.49 -0.14 -0.55 8.40 8.36 3kawH1 ALA 98 HA 0.11 -0.02 0.46 -0.75 4.34 4.15 3kawH1 ALA 98 HB3 0.27 0.05 0.15 -0.04 1.41 1.84 3kawH1 LEU 99 H 0.07 0.59 -0.12 -0.55 8.37 8.36 3kawH1 LEU 99 HA 0.05 0.01 0.42 -0.75 4.35 4.08 3kawH1 LEU 99 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 3kawH1 LEU 99 HB3 0.02 0.00 0.07 -0.04 1.64 1.69 3kawH1 LEU 99 HG 0.01 0.20 0.10 -0.04 1.64 1.91 3kawH1 LEU 99 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.76 3kawH1 LEU 99 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 3kawH1 ALA 100 H 0.10 0.24 -0.48 -0.55 8.40 7.71 3kawH1 ALA 100 HA 0.12 0.04 0.39 -0.75 4.34 4.13 3kawH1 ALA 100 HB3 0.18 0.05 0.10 -0.04 1.41 1.70 3kawH1 CYS 101 H 0.14 0.56 -0.21 -0.55 8.50 8.45 3kawH1 CYS 101 HA 0.31 -0.01 0.41 -0.75 4.58 4.54 3kawH1 CYS 101 HB2 0.11 0.05 -0.02 -0.04 2.97 3.07 3kawH1 CYS 101 HB3 0.08 0.18 0.14 -0.04 2.97 3.33 3kawH1 ALA 102 H 0.06 0.47 -0.24 -0.55 8.40 8.14 3kawH1 ALA 102 HA -0.02 -0.04 0.48 -0.75 4.34 4.00 3kawH1 ALA 102 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 3kawH1 GLU 103 H 0.04 0.59 -0.14 -0.55 8.60 8.55 3kawH1 GLU 103 HA -0.00 0.07 0.62 -0.75 4.29 4.22 3kawH1 GLU 103 HB2 0.01 -0.04 0.22 -0.04 2.09 2.23 3kawH1 GLU 103 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 3kawH1 GLU 103 HG2 0.05 0.39 0.23 -0.04 2.34 2.97 3kawH1 GLU 103 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 3kawH1 ARG 104 H -0.03 -0.02 -0.79 -0.55 8.46 7.07 3kawH1 ARG 104 HA -0.06 0.11 0.66 -0.75 4.34 4.29 3kawH1 ARG 104 HB2 -0.13 0.25 -0.03 -0.04 1.90 1.95 3kawH1 ARG 104 HB3 -0.30 -0.13 -0.02 -0.04 1.80 1.31 3kawH1 ARG 104 HG2 -0.21 -0.14 0.04 -0.04 1.67 1.32 3kawH1 ARG 104 HG3 -0.07 0.20 0.13 -0.04 1.67 1.89 3kawH1 ARG 104 HD2 0.07 0.08 -0.08 -0.04 3.22 3.24 3kawH1 ARG 104 HD3 -0.28 -0.03 -0.08 -0.04 3.22 2.79 3kawH1 CYS 105 H -0.07 0.31 0.19 -0.55 8.50 8.38 3kawH1 CYS 105 HA -0.07 0.13 0.93 -0.75 4.58 4.82 3kawH1 CYS 105 HB2 -0.23 0.12 0.10 -0.04 2.97 2.92 3kawH1 CYS 105 HB3 -0.72 -0.08 0.14 -0.04 2.97 2.28 3kawH1 ASP 106 H -0.06 0.15 0.04 -0.55 8.40 7.98 3kawH1 ASP 106 HA -0.07 0.07 0.43 -0.75 4.63 4.30 3kawH1 ASP 106 HB2 -0.03 0.30 0.27 -0.04 2.71 3.21 3kawH1 ASP 106 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68 3kawH1 GLY 107 H -0.02 0.18 -0.04 -0.55 8.43 8.00 3kawH1 GLY 107 HA2 0.00 0.19 0.62 -0.51 4.01 4.31 3kawH1 GLY 107 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79 3kawH1 ASP 108 H 0.02 0.15 0.15 -0.55 8.40 8.17 3kawH1 ASP 108 HA 0.01 0.16 0.54 -0.75 4.63 4.58 3kawH1 ASP 108 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 3kawH1 ASP 108 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 3kawH1 GLU 109 H 0.03 -0.01 -0.09 -0.55 8.60 7.98 3kawH1 GLU 109 HA 0.02 0.23 0.60 -0.75 4.29 4.39 3kawH1 GLU 109 HB2 0.05 -0.05 0.10 -0.04 2.09 2.15 3kawH1 GLU 109 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 3kawH1 GLU 109 HG2 0.02 0.07 0.07 -0.04 2.34 2.46 3kawH1 GLU 109 HG3 0.02 -0.01 0.00 -0.04 2.34 2.32 3kawH1 PRO 110 HA 0.02 0.10 0.42 -0.51 4.44 4.48 3kawH1 PRO 110 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 3kawH1 PRO 110 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 3kawH1 PRO 110 HG2 0.03 -0.08 0.13 -0.04 2.03 2.07 3kawH1 PRO 110 HG3 0.02 0.12 0.11 -0.04 2.03 2.23 3kawH1 PRO 110 HD2 0.02 0.06 0.26 -0.04 3.68 3.99 3kawH1 PRO 110 HD3 0.02 0.22 0.23 -0.04 3.65 4.08 3kawH1 LEU 111 H 0.05 0.15 -0.09 -0.55 8.37 7.93 3kawH1 LEU 111 HA 0.07 0.10 0.37 -0.75 4.35 4.14 3kawH1 LEU 111 HB2 0.09 -0.06 0.04 -0.04 1.64 1.67 3kawH1 LEU 111 HB3 0.22 0.04 -0.09 -0.04 1.64 1.77 3kawH1 LEU 111 HG 0.09 0.03 -0.18 -0.04 1.64 1.53 3kawH1 LEU 111 HD13 0.04 0.00 -0.07 -0.04 0.93 0.87 3kawH1 LEU 111 HD23 0.02 0.01 -0.14 -0.04 0.89 0.75 3kawH1 GLU 112 H 0.09 0.08 -0.41 -0.55 8.60 7.81 3kawH1 GLU 112 HA -0.09 0.15 0.56 -0.75 4.29 4.16 3kawH1 GLU 112 HB2 0.05 -0.00 0.05 -0.04 2.09 2.14 3kawH1 GLU 112 HB3 0.01 0.19 0.05 -0.04 1.99 2.20 3kawH1 GLU 112 HG2 0.37 0.13 0.00 -0.04 2.34 2.80 3kawH1 GLU 112 HG3 0.22 -0.13 -0.03 -0.04 2.34 2.36 3kawH1 ARG 113 H 0.01 0.62 0.00 -0.55 8.46 8.54 3kawH1 ARG 113 HA -0.02 -0.02 0.52 -0.75 4.34 4.06 3kawH1 ARG 113 HB2 0.00 0.23 0.09 -0.04 1.90 2.18 3kawH1 ARG 113 HB3 0.01 0.01 0.10 -0.04 1.80 1.87 3kawH1 ARG 113 HG2 -0.00 -0.06 -0.11 -0.04 1.67 1.46 3kawH1 ARG 113 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 3kawH1 ARG 113 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 3kawH1 ARG 113 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3kawH1 GLU 114 H 0.01 0.75 -0.04 -0.55 8.60 8.76 3kawH1 GLU 114 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 3kawH1 GLU 114 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 3kawH1 GLU 114 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 3kawH1 GLU 114 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 3kawH1 GLU 114 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 3kawH1 CYS 115 H -0.06 0.33 -0.52 -0.55 8.50 7.70 3kawH1 CYS 115 HA -0.04 0.02 0.38 -0.75 4.58 4.18 3kawH1 CYS 115 HB2 -0.21 0.15 0.14 -0.04 2.97 3.00 3kawH1 CYS 115 HB3 -0.30 0.13 0.14 -0.04 2.97 2.89 3kawH1 ALA 116 H -0.09 0.48 -0.03 -0.55 8.40 8.21 3kawH1 ALA 116 HA -0.03 -0.03 0.45 -0.75 4.34 3.97 3kawH1 ALA 116 HB3 -0.04 0.03 0.17 -0.04 1.41 1.53 3kawH1 GLY 117 H -0.01 0.64 -0.17 -0.55 8.43 8.34 3kawH1 GLY 117 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 3kawH1 GLY 117 HA3 0.01 0.07 0.27 -0.51 4.01 3.84 3kawH1 ALA 118 H 0.01 0.61 -0.11 -0.55 8.40 8.36 3kawH1 ALA 118 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 3kawH1 ALA 118 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3kawH1 CYS 119 H 0.02 0.56 -0.25 -0.55 8.50 8.28 3kawH1 CYS 119 HA 0.11 0.01 0.37 -0.75 4.58 4.32 3kawH1 CYS 119 HB2 0.03 0.08 0.20 -0.04 2.97 3.23 3kawH1 CYS 119 HB3 0.08 0.04 -0.07 -0.04 2.97 2.98 3kawH1 ARG 120 H 0.04 0.67 -0.00 -0.55 8.46 8.62 3kawH1 ARG 120 HA 0.04 -0.02 0.44 -0.75 4.34 4.04 3kawH1 ARG 120 HB2 0.02 0.12 0.18 -0.04 1.90 2.18 3kawH1 ARG 120 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 3kawH1 ARG 120 HG2 0.02 -0.06 0.05 -0.04 1.67 1.64 3kawH1 ARG 120 HG3 0.02 0.08 0.09 -0.04 1.67 1.82 3kawH1 ARG 120 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3kawH1 ARG 120 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 3kawH1 ARG 121 H 0.05 0.77 -0.12 -0.55 8.46 8.60 3kawH1 ARG 121 HA 0.02 -0.04 0.39 -0.75 4.34 3.96 3kawH1 ARG 121 HB2 0.06 0.14 0.14 -0.04 1.90 2.20 3kawH1 ARG 121 HB3 0.05 -0.06 0.00 -0.04 1.80 1.75 3kawH1 ARG 121 HG2 0.02 -0.07 0.03 -0.04 1.67 1.61 3kawH1 ARG 121 HG3 0.02 0.11 0.02 -0.04 1.67 1.79 3kawH1 ARG 121 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 3kawH1 ARG 121 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 3kawH1 PHE 122 H 0.19 0.46 -0.47 -0.55 8.34 7.97 3kawH1 PHE 122 HA 0.01 -0.02 0.40 -0.75 4.62 4.25 3kawH1 PHE 122 HB2 0.01 0.06 0.01 -0.04 3.15 3.19 3kawH1 PHE 122 HB3 0.01 0.25 0.20 -0.04 3.06 3.48 3kawH1 PHE 122 HD2 0.01 0.00 -0.17 -0.04 7.28 7.09 3kawH1 PHE 122 HE2 0.02 -0.02 -0.26 -0.04 7.38 7.08 3kawH1 PHE 122 HZ 0.02 -0.05 -0.08 -0.04 7.32 7.17 3kawH1 VAL 123 H 0.03 0.45 -0.06 -0.55 8.24 8.11 3kawH1 VAL 123 HA -0.38 0.00 0.42 -0.75 4.13 3.42 3kawH1 VAL 123 HB -0.04 0.12 0.19 -0.04 2.12 2.36 3kawH1 VAL 123 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.75 3kawH1 VAL 123 HG23 0.06 0.10 0.07 -0.04 0.95 1.14 3kawH1 GLU 124 H -0.06 0.51 -0.13 -0.55 8.60 8.37 3kawH1 GLU 124 HA -0.07 -0.02 0.37 -0.75 4.29 3.82 3kawH1 GLU 124 HB2 -0.03 0.12 0.07 -0.04 2.09 2.20 3kawH1 GLU 124 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 3kawH1 GLU 124 HG2 -0.02 0.44 0.15 -0.04 2.34 2.87 3kawH1 GLU 124 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.23 3kawH1 ALA 125 H -0.10 0.39 -0.28 -0.55 8.40 7.86 3kawH1 ALA 125 HA -0.05 -0.00 0.35 -0.75 4.34 3.89 3kawH1 ALA 125 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 3kawH1 CYS 126 H -0.26 0.44 -0.58 -0.55 8.50 7.54 3kawH1 CYS 126 HA -0.15 0.06 0.56 -0.75 4.58 4.29 3kawH1 CYS 126 HB2 -0.32 0.23 0.16 -0.04 2.97 3.01 3kawH1 CYS 126 HB3 -0.18 -0.10 -0.10 -0.04 2.97 2.55 3kawH1 ARG 127 H -0.11 0.40 -0.06 -0.55 8.46 8.14 3kawH1 ARG 127 HA -0.06 -0.04 0.36 -0.75 4.34 3.85 3kawH1 ARG 127 HB2 -0.05 0.23 0.19 -0.04 1.90 2.22 3kawH1 ARG 127 HB3 -0.04 -0.07 0.01 -0.04 1.80 1.66 3kawH1 ARG 127 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.55 3kawH1 ARG 127 HG3 -0.07 0.08 0.04 -0.04 1.67 1.68 3kawH1 ARG 127 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.13 3kawH1 ARG 127 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 3kawH1 PRO 128 HA -0.02 0.06 0.42 -0.51 4.44 4.39 3kawH1 PRO 128 HB2 -0.02 -0.03 0.09 -0.04 2.28 2.27 3kawH1 PRO 128 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 3kawH1 PRO 128 HG2 -0.03 0.18 -0.14 -0.04 2.03 2.00 3kawH1 PRO 128 HG3 -0.03 -0.04 0.01 -0.04 2.03 1.93 3kawH1 PRO 128 HD2 -0.06 0.10 -0.52 -0.04 3.68 3.15 3kawH1 PRO 128 HD3 -0.04 0.07 0.06 -0.04 3.65 3.71 3kawH1 LEU 129 H -0.04 0.55 -0.90 -0.55 8.37 7.44 3kawH1 LEU 129 HA -0.01 0.12 0.88 -0.75 4.35 4.59 3kawH1 LEU 129 HB2 -0.04 0.17 0.06 -0.04 1.64 1.79 3kawH1 LEU 129 HB3 -0.00 -0.15 0.12 -0.04 1.64 1.56 3kawH1 LEU 129 HG -0.01 0.02 -0.38 -0.04 1.64 1.22 3kawH1 LEU 129 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 3kawH1 LEU 129 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.80 3kawH1 LEU 130 H -0.03 0.47 -0.04 -0.55 8.37 8.22 3kawH1 LEU 130 HA -0.01 0.18 0.65 -0.75 4.35 4.42 3kawH1 LEU 130 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 3kawH1 LEU 130 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.56 3kawH1 LEU 130 HG -0.05 0.25 -0.27 -0.04 1.64 1.52 3kawH1 LEU 130 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 3kawH1 LEU 130 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.60