============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 7 1.000 10.011 36.140 -4.182 -99.200 -91.000 HIS 30 0.900 16.264 28.882 12.079 -99.200 -91.000 TYR 49 0.840 9.163 24.265 3.076 -99.200 -91.000 TRP 59 1.040 0.416 44.955 -7.439 -99.200 -91.000 TRP6 59 1.020 1.744 46.571 -8.481 -99.200 -91.000 PHE 70 1.000 0.876 35.483 -1.452 -99.200 -91.000 PHE 74 1.000 -5.511 36.074 0.475 -99.200 -91.000 PHE 90 1.000 7.990 38.503 2.820 -99.200 -91.000 TYR 97 0.840 -0.583 53.694 -5.427 -99.200 -91.000 HIS 99 0.900 -7.702 48.790 0.358 -99.200 -91.000 TYR 100 0.840 2.383 51.380 3.731 -99.200 -91.000 PHE 139 1.000 8.884 40.179 9.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kaqA1 SER 2 HA 0.08 -0.07 0.21 -0.75 4.49 3.96 3kaqA1 LYS 3 H 0.08 0.07 0.18 -0.55 8.42 8.20 3kaqA1 LYS 3 HA 0.14 0.30 0.85 -0.75 4.32 4.85 3kaqA1 LYS 3 HB2 0.06 -0.01 0.33 -0.04 1.87 2.20 3kaqA1 LYS 3 HB3 0.10 0.00 0.09 -0.04 1.79 1.94 3kaqA1 LYS 3 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 3kaqA1 LYS 3 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.41 3kaqA1 LYS 3 HD2 -0.02 -0.07 0.05 -0.04 1.69 1.62 3kaqA1 LYS 3 HD3 -0.04 0.10 0.13 -0.04 1.68 1.83 3kaqA1 LYS 3 HE2 -0.16 0.02 0.06 -0.04 2.99 2.88 3kaqA1 LYS 3 HE3 -0.05 -0.10 0.04 -0.04 2.99 2.83 3kaqA1 VAL 4 H 0.16 0.73 0.41 -0.55 8.24 8.98 3kaqA1 VAL 4 HA 0.09 0.27 1.00 -0.75 4.13 4.74 3kaqA1 VAL 4 HB 0.04 -0.06 0.02 -0.04 2.12 2.08 3kaqA1 VAL 4 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 3kaqA1 VAL 4 HG23 -0.04 0.03 -0.28 -0.04 0.95 0.62 3kaqA1 LEU 5 H -0.15 0.55 0.34 -0.55 8.37 8.57 3kaqA1 LEU 5 HA -0.28 0.13 0.93 -0.75 4.35 4.38 3kaqA1 LEU 5 HB2 -1.87 0.09 0.02 -0.04 1.64 -0.17 3kaqA1 LEU 5 HB3 -0.47 -0.02 0.16 -0.04 1.64 1.27 3kaqA1 LEU 5 HG -0.17 -0.11 -0.36 -0.04 1.64 0.96 3kaqA1 LEU 5 HD13 -0.23 0.02 -0.13 -0.04 0.93 0.54 3kaqA1 LEU 5 HD23 -0.28 0.02 -0.15 -0.04 0.89 0.43 3kaqA1 ILE 6 H 0.00 0.83 0.27 -0.55 8.25 8.80 3kaqA1 ILE 6 HA 0.17 0.30 0.89 -0.75 4.18 4.79 3kaqA1 ILE 6 HB 0.12 -0.02 0.18 -0.04 1.89 2.13 3kaqA1 ILE 6 HG12 0.08 0.02 -0.08 -0.04 1.49 1.47 3kaqA1 ILE 6 HG13 0.04 0.01 -0.39 -0.04 1.21 0.82 3kaqA1 ILE 6 HG23 0.22 -0.01 -0.12 -0.04 0.93 0.99 3kaqA1 ILE 6 HD13 -0.02 -0.01 -0.23 -0.04 0.88 0.59 3kaqA1 LEU 7 H 0.21 0.63 0.22 -0.55 8.37 8.87 3kaqA1 LEU 7 HA 0.06 0.31 0.88 -0.75 4.35 4.85 3kaqA1 LEU 7 HB2 0.06 0.05 -0.07 -0.04 1.64 1.64 3kaqA1 LEU 7 HB3 0.19 -0.12 0.10 -0.04 1.64 1.77 3kaqA1 LEU 7 HG -0.03 0.08 -0.14 -0.04 1.64 1.51 3kaqA1 LEU 7 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 3kaqA1 LEU 7 HD23 -0.05 0.00 -0.18 -0.04 0.89 0.63 3kaqA1 PHE 8 H -0.26 0.49 0.33 -0.55 8.34 8.35 3kaqA1 PHE 8 HA -0.01 0.40 1.16 -0.75 4.62 5.42 3kaqA1 PHE 8 HB2 0.11 -0.13 -0.16 -0.04 3.15 2.94 3kaqA1 PHE 8 HB3 0.31 0.07 -0.20 -0.04 3.06 3.20 3kaqA1 PHE 8 HD2 0.12 -0.04 -0.33 -0.04 7.28 6.99 3kaqA1 PHE 8 HE2 0.06 0.02 -0.17 -0.04 7.38 7.24 3kaqA1 PHE 8 HZ 0.05 0.06 -0.11 -0.04 7.32 7.28 3kaqA1 GLY 9 H 0.08 0.61 0.43 -0.55 8.43 9.00 3kaqA1 GLY 9 HA2 0.06 0.11 0.85 -0.51 4.01 4.51 3kaqA1 GLY 9 HA3 0.15 -0.03 0.37 -0.51 4.01 3.99 3kaqA1 SER 10 H 0.16 0.38 0.12 -0.55 8.46 8.59 3kaqA1 SER 10 HA 0.20 0.06 0.98 -0.75 4.49 4.97 3kaqA1 SER 10 HB2 0.29 0.11 -0.39 -0.04 3.95 3.91 3kaqA1 SER 10 HB3 0.29 0.20 -0.01 -0.04 3.93 4.37 3kaqA1 SER 11 H 0.26 0.12 0.20 -0.55 8.46 8.50 3kaqA1 SER 11 HA -0.01 0.27 0.92 -0.75 4.49 4.91 3kaqA1 SER 11 HB2 0.03 -0.03 0.14 -0.04 3.95 4.06 3kaqA1 SER 11 HB3 -0.27 0.15 0.06 -0.04 3.93 3.83 3kaqA1 THR 12 H 0.18 -0.11 0.10 -0.55 8.28 7.89 3kaqA1 THR 12 HA 0.06 0.39 0.96 -0.75 4.39 5.05 3kaqA1 THR 12 HB 0.08 0.12 0.18 -0.04 4.32 4.66 3kaqA1 THR 12 HG23 0.19 0.02 -0.07 -0.04 1.22 1.32 3kaqA1 GLY 13 H 0.10 -0.04 -0.18 -0.55 8.43 7.75 3kaqA1 GLY 13 HA2 0.05 0.05 0.23 -0.51 4.01 3.83 3kaqA1 GLY 13 HA3 0.03 0.34 0.59 -0.51 4.01 4.47 3kaqA1 ASN 14 H 0.07 0.04 -0.19 -0.55 8.53 7.91 3kaqA1 ASN 14 HA 0.01 0.13 0.27 -0.75 4.76 4.42 3kaqA1 ASN 14 HB2 0.04 -0.12 0.13 -0.04 2.88 2.88 3kaqA1 ASN 14 HB3 0.01 0.29 -0.06 -0.04 2.79 2.98 3kaqA1 ASN 14 HD21 0.03 0.09 -0.03 -0.04 7.03 7.07 3kaqA1 ASN 14 HD22 0.00 0.01 -0.02 -0.04 7.74 7.70 3kaqA1 THR 15 H 0.06 0.02 0.01 -0.55 8.28 7.82 3kaqA1 THR 15 HA 0.08 0.14 0.23 -0.75 4.39 4.09 3kaqA1 THR 15 HB 0.13 0.02 -0.02 -0.04 4.32 4.40 3kaqA1 THR 15 HG23 0.08 0.03 -0.28 -0.04 1.22 1.01 3kaqA1 GLU 16 H 0.01 -0.11 -0.50 -0.55 8.60 7.46 3kaqA1 GLU 16 HA -0.88 0.11 0.36 -0.75 4.29 3.13 3kaqA1 GLU 16 HB2 -0.00 -0.10 -0.03 -0.04 2.09 1.92 3kaqA1 GLU 16 HB3 -0.07 0.20 0.02 -0.04 1.99 2.09 3kaqA1 GLU 16 HG2 -0.19 0.06 -0.28 -0.04 2.34 1.89 3kaqA1 GLU 16 HG3 -0.63 0.01 -0.05 -0.04 2.34 1.63 3kaqA1 SER 17 H -0.08 0.51 -0.18 -0.55 8.46 8.16 3kaqA1 SER 17 HA -0.11 0.11 0.41 -0.75 4.49 4.14 3kaqA1 SER 17 HB2 -0.05 0.01 0.10 -0.04 3.95 3.97 3kaqA1 SER 17 HB3 -0.04 0.13 0.14 -0.04 3.93 4.12 3kaqA1 ILE 18 H -0.08 0.24 -0.35 -0.55 8.25 7.51 3kaqA1 ILE 18 HA -0.12 0.05 0.39 -0.75 4.18 3.75 3kaqA1 ILE 18 HB 0.00 0.09 0.04 -0.04 1.89 1.98 3kaqA1 ILE 18 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.25 3kaqA1 ILE 18 HG13 -0.03 0.10 0.03 -0.04 1.21 1.27 3kaqA1 ILE 18 HG23 -0.21 0.01 -0.13 -0.04 0.93 0.56 3kaqA1 ILE 18 HD13 0.03 -0.02 -0.27 -0.04 0.88 0.59 3kaqA1 ALA 19 H -0.20 0.44 -0.22 -0.55 8.40 7.88 3kaqA1 ALA 19 HA -0.47 0.06 0.16 -0.75 4.34 3.33 3kaqA1 ALA 19 HB3 -0.18 0.04 -0.06 -0.04 1.41 1.17 3kaqA1 GLN 20 H -0.24 0.51 -0.13 -0.55 8.47 8.07 3kaqA1 GLN 20 HA -0.08 0.06 0.53 -0.75 4.36 4.12 3kaqA1 GLN 20 HB2 -0.13 0.01 0.07 -0.04 2.15 2.06 3kaqA1 GLN 20 HB3 -0.11 0.03 0.12 -0.04 2.02 2.02 3kaqA1 GLN 20 HG2 -0.05 -0.02 -0.03 -0.04 2.40 2.27 3kaqA1 GLN 20 HG3 -0.05 0.01 -0.17 -0.04 2.39 2.14 3kaqA1 GLN 20 HE21 0.00 0.04 0.00 -0.04 6.97 6.98 3kaqA1 GLN 20 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 3kaqA1 LYS 21 H -0.12 0.43 -0.27 -0.55 8.42 7.91 3kaqA1 LYS 21 HA -0.05 0.03 0.34 -0.75 4.32 3.89 3kaqA1 LYS 21 HB2 -0.07 0.01 0.12 -0.04 1.87 1.90 3kaqA1 LYS 21 HB3 -0.09 0.08 0.13 -0.04 1.79 1.87 3kaqA1 LYS 21 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 3kaqA1 LYS 21 HG3 -0.04 0.02 -0.15 -0.04 1.46 1.25 3kaqA1 LYS 21 HD2 -0.03 -0.00 0.07 -0.04 1.69 1.69 3kaqA1 LYS 21 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 3kaqA1 LYS 21 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3kaqA1 LYS 21 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 3kaqA1 LEU 22 H -0.16 0.56 -0.14 -0.55 8.37 8.08 3kaqA1 LEU 22 HA -0.06 0.02 0.38 -0.75 4.35 3.94 3kaqA1 LEU 22 HB2 -0.30 0.04 0.06 -0.04 1.64 1.41 3kaqA1 LEU 22 HB3 -0.14 0.04 -0.14 -0.04 1.64 1.36 3kaqA1 LEU 22 HG -0.04 0.03 -0.10 -0.04 1.64 1.49 3kaqA1 LEU 22 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.86 3kaqA1 LEU 22 HD23 -0.59 -0.01 -0.20 -0.04 0.89 0.06 3kaqA1 GLU 23 H -0.07 0.45 -0.29 -0.55 8.60 8.14 3kaqA1 GLU 23 HA -0.00 0.03 0.34 -0.75 4.29 3.90 3kaqA1 GLU 23 HB2 0.00 0.01 0.04 -0.04 2.09 2.11 3kaqA1 GLU 23 HB3 -0.02 0.10 0.16 -0.04 1.99 2.18 3kaqA1 GLU 23 HG2 0.03 -0.00 -0.14 -0.04 2.34 2.18 3kaqA1 GLU 23 HG3 0.03 -0.06 -0.09 -0.04 2.34 2.18 3kaqA1 GLU 24 H -0.03 0.49 -0.12 -0.55 8.60 8.40 3kaqA1 GLU 24 HA 0.00 0.01 0.37 -0.75 4.29 3.92 3kaqA1 GLU 24 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 3kaqA1 GLU 24 HB3 -0.02 0.14 0.18 -0.04 1.99 2.25 3kaqA1 GLU 24 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.17 3kaqA1 GLU 24 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 3kaqA1 LEU 25 H -0.02 0.51 -0.15 -0.55 8.37 8.17 3kaqA1 LEU 25 HA 0.00 0.02 0.30 -0.75 4.35 3.91 3kaqA1 LEU 25 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 3kaqA1 LEU 25 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.56 3kaqA1 LEU 25 HG -0.02 0.15 0.04 -0.04 1.64 1.77 3kaqA1 LEU 25 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3kaqA1 LEU 25 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 3kaqA1 VAL 26 H -0.01 0.67 -0.08 -0.55 8.24 8.26 3kaqA1 VAL 26 HA 0.01 0.06 0.42 -0.75 4.13 3.86 3kaqA1 VAL 26 HB -0.00 0.02 0.06 -0.04 2.12 2.16 3kaqA1 VAL 26 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.63 3kaqA1 VAL 26 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 3kaqA1 ALA 27 H 0.03 0.62 -0.08 -0.55 8.40 8.43 3kaqA1 ALA 27 HA 0.08 0.15 0.47 -0.75 4.34 4.28 3kaqA1 ALA 27 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 3kaqA1 ALA 28 H 0.03 0.48 -0.14 -0.55 8.40 8.21 3kaqA1 ALA 28 HA 0.01 0.02 0.46 -0.75 4.34 4.08 3kaqA1 ALA 28 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 3kaqA1 GLY 29 H 0.07 0.32 -0.39 -0.55 8.43 7.88 3kaqA1 GLY 29 HA2 0.03 -0.03 0.48 -0.51 4.01 3.98 3kaqA1 GLY 29 HA3 0.11 0.00 0.30 -0.51 4.01 3.92 3kaqA1 GLY 30 H 0.00 0.44 -0.58 -0.55 8.43 7.74 3kaqA1 GLY 30 HA2 -0.08 -0.05 0.25 -0.51 4.01 3.62 3kaqA1 GLY 30 HA3 -0.18 0.05 0.58 -0.51 4.01 3.95 3kaqA1 HIS 31 H 0.07 0.21 0.17 -0.55 8.41 8.32 3kaqA1 HIS 31 HA 0.02 0.28 0.99 -0.75 4.63 5.17 3kaqA1 HIS 31 HB2 0.02 -0.14 -0.18 -0.04 3.26 2.91 3kaqA1 HIS 31 HB3 0.03 0.19 0.05 -0.04 3.20 3.43 3kaqA1 HIS 31 HD2 -0.00 0.18 -0.22 -0.04 6.97 6.88 3kaqA1 HIS 31 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 3kaqA1 GLU 32 H 0.10 0.37 0.20 -0.55 8.60 8.73 3kaqA1 GLU 32 HA 0.06 0.05 0.73 -0.75 4.29 4.38 3kaqA1 GLU 32 HB2 0.05 0.03 0.12 -0.04 2.09 2.25 3kaqA1 GLU 32 HB3 0.08 -0.01 0.22 -0.04 1.99 2.25 3kaqA1 GLU 32 HG2 0.09 -0.01 -0.21 -0.04 2.34 2.17 3kaqA1 GLU 32 HG3 0.06 -0.01 0.05 -0.04 2.34 2.39 3kaqA1 VAL 33 H 0.08 0.23 0.12 -0.55 8.24 8.12 3kaqA1 VAL 33 HA 0.09 0.27 0.86 -0.75 4.13 4.60 3kaqA1 VAL 33 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 3kaqA1 VAL 33 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.76 3kaqA1 VAL 33 HG23 0.07 0.06 -0.34 -0.04 0.95 0.70 3kaqA1 THR 34 H 0.06 0.66 0.35 -0.55 8.28 8.80 3kaqA1 THR 34 HA 0.08 0.11 0.85 -0.75 4.39 4.68 3kaqA1 THR 34 HB 0.00 -0.03 0.15 -0.04 4.32 4.41 3kaqA1 THR 34 HG23 0.09 -0.00 -0.14 -0.04 1.22 1.13 3kaqA1 LEU 35 H 0.07 0.20 0.13 -0.55 8.37 8.23 3kaqA1 LEU 35 HA 0.14 0.18 0.87 -0.75 4.35 4.79 3kaqA1 LEU 35 HB2 0.09 0.02 0.09 -0.04 1.64 1.80 3kaqA1 LEU 35 HB3 0.15 -0.04 0.03 -0.04 1.64 1.74 3kaqA1 LEU 35 HG 0.06 0.03 -0.06 -0.04 1.64 1.64 3kaqA1 LEU 35 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 3kaqA1 LEU 35 HD23 0.26 -0.01 -0.15 -0.04 0.89 0.95 3kaqA1 LEU 36 H 0.14 0.82 0.29 -0.55 8.37 9.07 3kaqA1 LEU 36 HA 0.01 0.10 0.82 -0.75 4.35 4.52 3kaqA1 LEU 36 HB2 0.00 0.07 -0.22 -0.04 1.64 1.45 3kaqA1 LEU 36 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.56 3kaqA1 LEU 36 HG -0.09 -0.07 -0.47 -0.04 1.64 0.98 3kaqA1 LEU 36 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.75 3kaqA1 LEU 36 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.69 3kaqA1 ASN 37 H -0.12 0.20 0.10 -0.55 8.53 8.17 3kaqA1 ASN 37 HA -1.34 0.09 0.73 -0.75 4.76 3.49 3kaqA1 ASN 37 HB2 -0.09 0.07 0.11 -0.04 2.88 2.92 3kaqA1 ASN 37 HB3 -0.12 0.01 0.12 -0.04 2.79 2.76 3kaqA1 ASN 37 HD21 0.09 -0.02 0.04 -0.04 7.03 7.11 3kaqA1 ASN 37 HD22 0.13 0.08 0.02 -0.04 7.74 7.93 3kaqA1 ALA 38 H -0.37 0.65 0.37 -0.55 8.40 8.50 3kaqA1 ALA 38 HA -0.12 0.11 0.21 -0.75 4.34 3.80 3kaqA1 ALA 38 HB3 0.00 -0.01 -0.16 -0.04 1.41 1.20 3kaqA1 ALA 39 H -0.11 -0.05 -0.24 -0.55 8.40 7.45 3kaqA1 ALA 39 HA -0.05 0.09 0.44 -0.75 4.34 4.07 3kaqA1 ALA 39 HB3 -0.04 -0.02 0.05 -0.04 1.41 1.36 3kaqA1 GLU 40 H -0.08 0.41 -0.31 -0.55 8.60 8.07 3kaqA1 GLU 40 HA -0.03 0.19 0.77 -0.75 4.29 4.47 3kaqA1 GLU 40 HB2 -0.02 0.04 0.13 -0.04 2.09 2.19 3kaqA1 GLU 40 HB3 -0.02 0.01 0.10 -0.04 1.99 2.04 3kaqA1 GLU 40 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.29 3kaqA1 GLU 40 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 3kaqA1 ALA 41 H -0.06 0.42 -0.37 -0.55 8.40 7.84 3kaqA1 ALA 41 HA -0.03 0.22 0.83 -0.75 4.34 4.60 3kaqA1 ALA 41 HB3 -0.07 0.00 -0.12 -0.04 1.41 1.18 3kaqA1 SER 42 H -0.03 0.30 0.11 -0.55 8.46 8.30 3kaqA1 SER 42 HA -0.04 0.09 0.73 -0.75 4.49 4.51 3kaqA1 SER 42 HB2 -0.02 0.09 0.05 -0.04 3.95 4.03 3kaqA1 SER 42 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.85 3kaqA1 ALA 43 H -0.06 0.12 0.04 -0.55 8.40 7.96 3kaqA1 ALA 43 HA -0.06 0.09 0.36 -0.75 4.34 3.98 3kaqA1 ALA 43 HB3 -0.08 0.01 0.02 -0.04 1.41 1.32 3kaqA1 ASP 44 H -0.03 0.01 -0.20 -0.55 8.40 7.63 3kaqA1 ASP 44 HA -0.02 0.10 0.27 -0.75 4.63 4.22 3kaqA1 ASN 45 H -0.01 0.73 0.40 -0.55 8.53 9.10 3kaqA1 ASN 45 HA 0.01 0.08 0.29 -0.75 4.76 4.39 3kaqA1 ASN 45 HB2 0.00 0.07 -0.27 -0.04 2.88 2.64 3kaqA1 ASN 45 HB3 0.01 -0.02 0.23 -0.04 2.79 2.97 3kaqA1 ASN 45 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.96 3kaqA1 ASN 45 HD22 0.00 0.05 -0.00 -0.04 7.74 7.76 3kaqA1 LEU 46 H 0.01 0.28 -0.06 -0.55 8.37 8.06 3kaqA1 LEU 46 HA 0.05 0.07 0.26 -0.75 4.35 3.98 3kaqA1 LEU 46 HB2 -0.01 0.14 0.05 -0.04 1.64 1.77 3kaqA1 LEU 46 HB3 -0.00 -0.08 0.12 -0.04 1.64 1.64 3kaqA1 LEU 46 HG -0.01 -0.02 -0.22 -0.04 1.64 1.34 3kaqA1 LEU 46 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 3kaqA1 LEU 46 HD23 -0.06 -0.03 -0.18 -0.04 0.89 0.58 3kaqA1 ALA 47 H 0.05 0.51 0.00 -0.55 8.40 8.42 3kaqA1 ALA 47 HA 0.22 0.02 0.29 -0.75 4.34 4.12 3kaqA1 ALA 47 HB3 0.07 0.03 -0.13 -0.04 1.41 1.34 3kaqA1 ASP 48 H 0.07 0.31 -0.57 -0.55 8.40 7.66 3kaqA1 ASP 48 HA 0.02 -0.02 0.32 -0.75 4.63 4.19 3kaqA1 ASP 48 HB2 0.01 0.17 0.14 -0.04 2.71 2.99 3kaqA1 ASP 48 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.59 3kaqA1 GLY 49 H -0.04 0.15 0.22 -0.55 8.43 8.22 3kaqA1 GLY 49 HA2 -0.10 -0.04 0.34 -0.51 4.01 3.70 3kaqA1 GLY 49 HA3 -0.22 0.07 0.53 -0.51 4.01 3.88 3kaqA1 TYR 50 H 0.01 0.55 -0.11 -0.55 8.29 8.19 3kaqA1 TYR 50 HA 0.02 0.08 0.82 -0.75 4.56 4.74 3kaqA1 TYR 50 HB2 0.02 0.14 -0.01 -0.04 3.06 3.17 3kaqA1 TYR 50 HB3 0.03 0.01 -0.01 -0.04 2.98 2.97 3kaqA1 TYR 50 HD2 0.03 0.03 -0.36 -0.04 7.15 6.80 3kaqA1 TYR 50 HE2 0.03 0.03 -0.14 -0.04 6.85 6.72 3kaqA1 ASP 51 H 0.16 0.64 0.37 -0.55 8.40 9.02 3kaqA1 ASP 51 HA 0.06 0.18 0.89 -0.75 4.63 5.01 3kaqA1 ASP 51 HB2 0.07 0.05 0.13 -0.04 2.71 2.91 3kaqA1 ASP 51 HB3 0.05 -0.01 0.15 -0.04 2.70 2.85 3kaqA1 ALA 52 H 0.13 0.33 0.21 -0.55 8.40 8.52 3kaqA1 ALA 52 HA 0.04 0.35 0.87 -0.75 4.34 4.85 3kaqA1 ALA 52 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 3kaqA1 VAL 53 H 0.05 0.62 0.30 -0.55 8.24 8.66 3kaqA1 VAL 53 HA -0.01 0.21 0.85 -0.75 4.13 4.43 3kaqA1 VAL 53 HB 0.05 -0.02 0.07 -0.04 2.12 2.17 3kaqA1 VAL 53 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 3kaqA1 VAL 53 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 3kaqA1 LEU 54 H 0.09 0.71 0.29 -0.55 8.37 8.91 3kaqA1 LEU 54 HA 0.21 0.17 1.00 -0.75 4.35 4.97 3kaqA1 LEU 54 HB2 0.29 -0.10 0.15 -0.04 1.64 1.94 3kaqA1 LEU 54 HB3 0.40 -0.03 -0.04 -0.04 1.64 1.93 3kaqA1 LEU 54 HG 0.06 0.08 -0.11 -0.04 1.64 1.63 3kaqA1 LEU 54 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.78 3kaqA1 LEU 54 HD23 0.05 0.00 -0.23 -0.04 0.89 0.67 3kaqA1 MET 55 H 0.13 0.63 0.35 -0.55 8.47 9.03 3kaqA1 MET 55 HA 0.11 0.29 1.05 -0.75 4.52 5.21 3kaqA1 MET 55 HB2 0.09 -0.00 0.05 -0.04 2.15 2.24 3kaqA1 MET 55 HB3 0.23 -0.09 -0.05 -0.04 2.03 2.08 3kaqA1 MET 55 HG2 0.20 -0.01 -0.11 -0.04 2.63 2.67 3kaqA1 MET 55 HG3 0.12 0.05 -0.26 -0.04 2.56 2.43 3kaqA1 MET 55 HE3 0.05 0.02 -0.13 -0.04 2.10 2.00 3kaqA1 GLY 56 H -0.39 0.50 0.37 -0.55 8.43 8.37 3kaqA1 GLY 56 HA2 -0.79 0.13 0.84 -0.51 4.01 3.69 3kaqA1 GLY 56 HA3 -1.88 -0.01 0.29 -0.51 4.01 1.90 3kaqA1 CYS 57 H -0.53 0.39 0.39 -0.55 8.50 8.20 3kaqA1 CYS 57 HA -0.18 0.11 0.56 -0.75 4.58 4.32 3kaqA1 CYS 57 HB2 -0.17 -0.11 0.39 -0.04 2.97 3.03 3kaqA1 CYS 57 HB3 -0.95 0.13 -0.23 -0.04 2.97 1.88 3kaqA1 SER 58 H 0.02 0.12 0.34 -0.55 8.46 8.40 3kaqA1 SER 58 HA -0.22 0.28 0.99 -0.75 4.49 4.79 3kaqA1 SER 58 HB2 -0.35 0.18 0.25 -0.04 3.95 3.99 3kaqA1 SER 58 HB3 -0.03 -0.06 0.29 -0.04 3.93 4.09 3kaqA1 ALA 59 H -0.48 0.23 0.35 -0.55 8.40 7.96 3kaqA1 ALA 59 HA -0.13 0.20 0.94 -0.75 4.34 4.59 3kaqA1 ALA 59 HB3 -0.22 -0.03 0.14 -0.04 1.41 1.27 3kaqA1 TRP 60 H 0.01 0.63 0.38 -0.55 7.97 8.44 3kaqA1 TRP 60 HA -0.14 0.18 0.91 -0.75 4.62 4.82 3kaqA1 TRP 60 HB2 -0.07 0.09 -0.13 -0.04 3.23 3.07 3kaqA1 TRP 60 HB3 -0.06 0.02 0.10 -0.04 3.23 3.25 3kaqA1 TRP 60 HD1 -0.08 0.07 -0.47 -0.04 7.22 6.70 3kaqA1 TRP 60 HE1 -0.06 -0.21 -0.05 -0.04 10.20 9.84 3kaqA1 TRP 60 HE3 -0.08 0.06 0.05 -0.04 7.59 7.58 3kaqA1 TRP 60 HZ2 -0.04 -0.28 0.08 -0.04 7.44 7.15 3kaqA1 TRP 60 HZ3 -0.06 0.05 0.02 -0.04 7.13 7.10 3kaqA1 TRP 60 HH2 -0.04 -0.01 0.01 -0.04 7.19 7.11 3kaqA1 GLY 61 H -0.05 -0.01 0.20 -0.55 8.43 8.03 3kaqA1 GLY 61 HA2 0.06 0.18 0.87 -0.51 4.01 4.61 3kaqA1 GLY 61 HA3 -0.00 0.11 0.24 -0.51 4.01 3.85 3kaqA1 MET 62 H 0.07 0.01 0.09 -0.55 8.47 8.10 3kaqA1 MET 62 HA 0.18 0.21 0.86 -0.75 4.52 5.01 3kaqA1 MET 62 HB2 0.09 -0.11 0.23 -0.04 2.15 2.32 3kaqA1 MET 62 HB3 0.11 0.04 0.12 -0.04 2.03 2.26 3kaqA1 MET 62 HG2 0.21 0.05 -0.28 -0.04 2.63 2.57 3kaqA1 MET 62 HG3 0.13 0.01 -0.00 -0.04 2.56 2.66 3kaqA1 MET 62 HE3 0.11 0.01 -0.01 -0.04 2.10 2.17 3kaqA1 GLU 63 H 0.08 0.10 0.15 -0.55 8.60 8.39 3kaqA1 GLU 63 HA 0.13 0.08 0.22 -0.75 4.29 3.97 3kaqA1 ASP 64 H 0.04 -0.07 -0.26 -0.55 8.40 7.56 3kaqA1 ASP 64 HA -0.03 0.23 0.78 -0.75 4.63 4.86 3kaqA1 ASP 64 HB2 -0.01 -0.10 -0.04 -0.04 2.71 2.52 3kaqA1 ASP 64 HB3 -0.05 0.12 -0.10 -0.04 2.70 2.62 3kaqA1 LEU 65 H -0.31 0.20 0.09 -0.55 8.37 7.80 3kaqA1 LEU 65 HA -0.42 0.10 0.69 -0.75 4.35 3.96 3kaqA1 LEU 65 HB2 -0.47 0.06 0.03 -0.04 1.64 1.22 3kaqA1 LEU 65 HB3 -0.20 0.04 0.08 -0.04 1.64 1.52 3kaqA1 LEU 65 HG -0.19 -0.07 -0.40 -0.04 1.64 0.94 3kaqA1 LEU 65 HD13 -0.16 -0.02 -0.07 -0.04 0.93 0.63 3kaqA1 LEU 65 HD23 -0.16 0.02 -0.18 -0.04 0.89 0.53 3kaqA1 GLU 66 H -0.12 0.10 0.15 -0.55 8.60 8.18 3kaqA1 GLU 66 HA -0.04 0.20 0.75 -0.75 4.29 4.45 3kaqA1 GLU 66 HB2 -0.01 0.03 -0.40 -0.04 2.09 1.67 3kaqA1 GLU 66 HB3 0.05 -0.16 -0.12 -0.04 1.99 1.72 3kaqA1 GLU 66 HG2 0.05 0.09 -0.14 -0.04 2.34 2.30 3kaqA1 GLU 66 HG3 0.02 0.06 -0.06 -0.04 2.34 2.32 3kaqA1 LEU 67 H -0.04 0.21 0.06 -0.55 8.37 8.05 3kaqA1 LEU 67 HA -0.01 0.10 0.55 -0.75 4.35 4.23 3kaqA1 LEU 67 HB2 -0.00 0.03 0.01 -0.04 1.64 1.64 3kaqA1 LEU 67 HB3 0.05 -0.04 0.01 -0.04 1.64 1.62 3kaqA1 LEU 67 HG -0.26 0.03 -0.09 -0.04 1.64 1.28 3kaqA1 LEU 67 HD13 -0.31 -0.02 -0.17 -0.04 0.93 0.40 3kaqA1 LEU 67 HD23 -0.54 0.03 -0.07 -0.04 0.89 0.27 3kaqA1 GLN 68 H 0.13 0.30 0.24 -0.55 8.47 8.60 3kaqA1 GLN 68 HA 0.14 0.06 0.39 -0.75 4.36 4.20 3kaqA1 GLN 68 HB2 0.26 0.20 0.26 -0.04 2.15 2.82 3kaqA1 GLN 68 HB3 0.14 -0.11 0.13 -0.04 2.02 2.14 3kaqA1 GLN 68 HG2 0.11 0.09 0.02 -0.04 2.40 2.58 3kaqA1 GLN 68 HG3 0.24 -0.08 -0.17 -0.04 2.39 2.34 3kaqA1 GLN 68 HE21 -0.04 0.08 -0.07 -0.04 6.97 6.90 3kaqA1 GLN 68 HE22 -0.12 0.08 -0.14 -0.04 7.69 7.48 3kaqA1 ASP 69 H -0.18 0.14 0.15 -0.55 8.40 7.96 3kaqA1 ASP 69 HA -0.03 0.15 0.29 -0.75 4.63 4.29 3kaqA1 ASP 69 HB2 -0.12 -0.10 0.13 -0.04 2.71 2.57 3kaqA1 ASP 69 HB3 -0.08 0.11 0.03 -0.04 2.70 2.73 3kaqA1 ASP 70 H -0.01 -0.05 -0.18 -0.55 8.40 7.61 3kaqA1 ASP 70 HA -0.02 0.23 0.37 -0.75 4.63 4.46 3kaqA1 ASP 70 HB2 0.02 -0.17 0.02 -0.04 2.71 2.54 3kaqA1 ASP 70 HB3 -0.02 0.07 -0.15 -0.04 2.70 2.55 3kaqA1 PHE 71 H 0.17 0.03 -0.20 -0.55 8.34 7.79 3kaqA1 PHE 71 HA -0.02 0.17 0.60 -0.75 4.62 4.63 3kaqA1 PHE 71 HB2 -0.02 -0.15 0.03 -0.04 3.15 2.97 3kaqA1 PHE 71 HB3 -0.01 -0.01 0.06 -0.04 3.06 3.06 3kaqA1 PHE 71 HD2 -0.03 -0.03 -0.28 -0.04 7.28 6.90 3kaqA1 PHE 71 HE2 0.08 0.07 -0.14 -0.04 7.38 7.35 3kaqA1 PHE 71 HZ 0.03 0.08 -0.15 -0.04 7.32 7.25 3kaqA1 ALA 72 H 0.13 0.56 -0.21 -0.55 8.40 8.33 3kaqA1 ALA 72 HA 0.17 -0.07 0.19 -0.75 4.34 3.87 3kaqA1 ALA 72 HB3 0.06 0.04 -0.07 -0.04 1.41 1.40 3kaqA1 PRO 73 HA 0.01 0.03 0.47 -0.51 4.44 4.43 3kaqA1 PRO 73 HB2 -0.04 0.05 -0.05 -0.04 2.28 2.20 3kaqA1 PRO 73 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 3kaqA1 PRO 73 HG2 -0.05 0.11 -0.03 -0.04 2.03 2.02 3kaqA1 PRO 73 HG3 -0.03 0.06 0.03 -0.04 2.03 2.06 3kaqA1 PRO 73 HD2 0.01 0.15 -0.21 -0.04 3.68 3.59 3kaqA1 PRO 73 HD3 0.00 0.09 0.05 -0.04 3.65 3.75 3kaqA1 LEU 74 H -0.14 0.33 -0.25 -0.55 8.37 7.76 3kaqA1 LEU 74 HA -0.14 0.01 0.40 -0.75 4.35 3.86 3kaqA1 LEU 74 HB2 -0.47 0.11 0.10 -0.04 1.64 1.34 3kaqA1 LEU 74 HB3 -0.43 -0.01 -0.13 -0.04 1.64 1.02 3kaqA1 LEU 74 HG -0.16 -0.07 -0.16 -0.04 1.64 1.21 3kaqA1 LEU 74 HD13 -0.11 0.07 -0.08 -0.04 0.93 0.77 3kaqA1 LEU 74 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.50 3kaqA1 PHE 75 H -0.10 0.50 -0.15 -0.55 8.34 8.03 3kaqA1 PHE 75 HA -0.11 0.02 0.30 -0.75 4.62 4.07 3kaqA1 PHE 75 HB2 0.14 -0.09 -0.06 -0.04 3.15 3.10 3kaqA1 PHE 75 HB3 0.02 0.22 0.09 -0.04 3.06 3.35 3kaqA1 PHE 75 HD2 0.14 0.00 -0.13 -0.04 7.28 7.25 3kaqA1 PHE 75 HE2 0.04 0.01 -0.20 -0.04 7.38 7.20 3kaqA1 PHE 75 HZ 0.03 0.05 -0.11 -0.04 7.32 7.25 3kaqA1 ASP 76 H 0.10 0.45 -0.13 -0.55 8.40 8.27 3kaqA1 ASP 76 HA -0.10 0.01 0.44 -0.75 4.63 4.24 3kaqA1 ASP 76 HB2 -0.00 0.18 0.18 -0.04 2.71 3.02 3kaqA1 ASP 76 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.66 3kaqA1 GLU 77 H -0.09 0.44 -0.29 -0.55 8.60 8.11 3kaqA1 GLU 77 HA -0.08 0.10 0.55 -0.75 4.29 4.11 3kaqA1 GLU 77 HB2 -0.08 0.03 0.13 -0.04 2.09 2.13 3kaqA1 GLU 77 HB3 -0.06 -0.10 0.15 -0.04 1.99 1.94 3kaqA1 GLU 77 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.21 3kaqA1 GLU 77 HG3 -0.05 0.12 0.03 -0.04 2.34 2.40 3kaqA1 MET 78 H -0.20 0.48 -0.54 -0.55 8.47 7.67 3kaqA1 MET 78 HA -0.11 0.04 0.24 -0.75 4.52 3.94 3kaqA1 MET 78 HB2 -0.29 0.29 0.14 -0.04 2.15 2.25 3kaqA1 MET 78 HB3 -0.21 0.00 0.01 -0.04 2.03 1.79 3kaqA1 MET 78 HG2 -0.07 -0.04 -0.02 -0.04 2.63 2.46 3kaqA1 MET 78 HG3 -0.07 -0.03 -0.02 -0.04 2.56 2.39 3kaqA1 MET 78 HE3 0.13 -0.02 -0.05 -0.04 2.10 2.12 3kaqA1 GLU 79 H -0.10 0.17 -0.23 -0.55 8.60 7.90 3kaqA1 GLU 79 HA -0.05 0.09 0.49 -0.75 4.29 4.06 3kaqA1 GLU 79 HB2 -0.07 0.03 0.10 -0.04 2.09 2.11 3kaqA1 GLU 79 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.92 3kaqA1 GLU 79 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.23 3kaqA1 GLU 79 HG3 -0.03 0.03 0.08 -0.04 2.34 2.38 3kaqA1 ASN 80 H -0.06 0.48 -0.36 -0.55 8.53 8.04 3kaqA1 ASN 80 HA -0.03 0.11 0.48 -0.75 4.76 4.57 3kaqA1 ASN 80 HB2 -0.04 0.21 -0.08 -0.04 2.88 2.92 3kaqA1 ASN 80 HB3 -0.03 -0.14 0.02 -0.04 2.79 2.60 3kaqA1 ASN 80 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.96 3kaqA1 ASN 80 HD22 -0.03 -0.06 -0.01 -0.04 7.74 7.60 3kaqA1 MET 81 H -0.04 0.34 -0.26 -0.55 8.47 7.96 3kaqA1 MET 81 HA -0.01 0.17 0.69 -0.75 4.52 4.60 3kaqA1 MET 81 HB2 -0.03 0.13 0.08 -0.04 2.15 2.30 3kaqA1 MET 81 HB3 -0.01 -0.09 -0.01 -0.04 2.03 1.88 3kaqA1 MET 81 HG2 -0.04 0.10 0.12 -0.04 2.63 2.77 3kaqA1 MET 81 HG3 -0.06 0.05 0.03 -0.04 2.56 2.54 3kaqA1 MET 81 HE3 -0.16 -0.01 -0.17 -0.04 2.10 1.73 3kaqA1 GLY 82 H -0.01 0.18 -0.16 -0.55 8.43 7.90 3kaqA1 GLY 82 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 3kaqA1 GLY 82 HA3 0.01 0.12 0.50 -0.51 4.01 4.13 3kaqA1 LEU 83 H 0.00 0.07 0.04 -0.55 8.37 7.93 3kaqA1 LEU 83 HA 0.03 0.21 0.41 -0.75 4.35 4.24 3kaqA1 LEU 83 HB2 0.00 0.03 -0.00 -0.04 1.64 1.63 3kaqA1 LEU 83 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.54 3kaqA1 LEU 83 HG 0.02 -0.02 -0.09 -0.04 1.64 1.51 3kaqA1 LEU 83 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.63 3kaqA1 LEU 83 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 3kaqA1 LYS 84 H 0.01 -0.04 -0.17 -0.55 8.42 7.66 3kaqA1 LYS 84 HA 0.01 0.04 0.06 -0.75 4.32 3.67 3kaqA1 LYS 84 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 3kaqA1 LYS 84 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 3kaqA1 LYS 84 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 3kaqA1 LYS 84 HG3 0.00 0.03 0.18 -0.04 1.46 1.63 3kaqA1 LYS 84 HD2 -0.00 0.00 0.04 -0.04 1.69 1.70 3kaqA1 LYS 84 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 3kaqA1 LYS 84 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3kaqA1 LYS 84 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 3kaqA1 GLY 85 H 0.01 0.72 0.23 -0.55 8.43 8.85 3kaqA1 GLY 85 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 3kaqA1 GLY 85 HA3 0.01 -0.03 0.46 -0.51 4.01 3.95 3kaqA1 LYS 86 H 0.02 0.58 -0.11 -0.55 8.42 8.35 3kaqA1 LYS 86 HA 0.03 0.18 0.72 -0.75 4.32 4.50 3kaqA1 LYS 86 HB2 0.03 0.18 0.05 -0.04 1.87 2.09 3kaqA1 LYS 86 HB3 0.04 -0.08 -0.09 -0.04 1.79 1.63 3kaqA1 LYS 86 HG2 0.07 -0.08 -0.14 -0.04 1.46 1.28 3kaqA1 LYS 86 HG3 0.06 0.07 -0.04 -0.04 1.46 1.51 3kaqA1 LYS 86 HD2 0.03 0.02 -0.31 -0.04 1.69 1.39 3kaqA1 LYS 86 HD3 0.04 0.11 -0.06 -0.04 1.68 1.73 3kaqA1 LYS 86 HE2 0.04 0.04 0.07 -0.04 2.99 3.10 3kaqA1 LYS 86 HE3 0.03 -0.11 -0.03 -0.04 2.99 2.83 3kaqA1 LYS 87 H 0.03 0.48 0.36 -0.55 8.42 8.74 3kaqA1 LYS 87 HA 0.02 0.28 0.93 -0.75 4.32 4.79 3kaqA1 LYS 87 HB2 0.02 -0.00 0.26 -0.04 1.87 2.10 3kaqA1 LYS 87 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 3kaqA1 LYS 87 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 3kaqA1 LYS 87 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 3kaqA1 LYS 87 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 3kaqA1 LYS 87 HD3 -0.00 0.04 0.05 -0.04 1.68 1.72 3kaqA1 LYS 87 HE2 0.01 -0.02 0.07 -0.04 2.99 3.01 3kaqA1 LYS 87 HE3 0.01 -0.09 0.10 -0.04 2.99 2.97 3kaqA1 LEU 88 H 0.03 0.52 0.40 -0.55 8.37 8.77 3kaqA1 LEU 88 HA 0.06 0.25 1.01 -0.75 4.35 4.92 3kaqA1 LEU 88 HB2 0.05 0.05 -0.32 -0.04 1.64 1.38 3kaqA1 LEU 88 HB3 0.05 -0.05 -0.17 -0.04 1.64 1.42 3kaqA1 LEU 88 HG 0.09 0.15 0.11 -0.04 1.64 1.94 3kaqA1 LEU 88 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 3kaqA1 LEU 88 HD23 0.07 -0.06 -0.35 -0.04 0.89 0.52 3kaqA1 ALA 89 H 0.12 0.50 0.39 -0.55 8.40 8.86 3kaqA1 ALA 89 HA 0.14 0.13 0.68 -0.75 4.34 4.53 3kaqA1 ALA 89 HB3 0.21 0.02 -0.04 -0.04 1.41 1.56 3kaqA1 ALA 90 H 0.19 0.18 0.19 -0.55 8.40 8.41 3kaqA1 ALA 90 HA 0.00 0.55 1.11 -0.75 4.34 5.24 3kaqA1 ALA 90 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 3kaqA1 PHE 91 H -0.46 0.49 0.45 -0.55 8.34 8.26 3kaqA1 PHE 91 HA -0.31 0.23 0.69 -0.75 4.62 4.48 3kaqA1 PHE 91 HB2 -0.24 -0.06 0.04 -0.04 3.15 2.84 3kaqA1 PHE 91 HB3 -0.36 0.09 -0.05 -0.04 3.06 2.70 3kaqA1 PHE 91 HD2 -0.00 -0.02 -0.36 -0.04 7.28 6.85 3kaqA1 PHE 91 HE2 0.05 0.06 -0.38 -0.04 7.38 7.06 3kaqA1 PHE 91 HZ 0.14 0.03 -0.31 -0.04 7.32 7.13 3kaqA1 ALA 92 H -0.06 0.41 0.18 -0.55 8.40 8.39 3kaqA1 ALA 92 HA -0.15 -0.05 0.38 -0.75 4.34 3.77 3kaqA1 ALA 92 HB3 -0.24 0.03 0.16 -0.04 1.41 1.32 3kaqA1 SER 93 H -0.09 0.06 0.14 -0.55 8.46 8.03 3kaqA1 SER 93 HA -0.07 0.38 0.90 -0.75 4.49 4.95 3kaqA1 SER 93 HB2 -0.02 0.05 -0.09 -0.04 3.95 3.86 3kaqA1 SER 93 HB3 -0.04 -0.25 0.10 -0.04 3.93 3.69 3kaqA1 GLY 94 H -0.04 0.66 0.45 -0.55 8.43 8.96 3kaqA1 GLY 94 HA2 -0.20 0.10 0.77 -0.51 4.01 4.17 3kaqA1 GLY 94 HA3 -0.17 -0.06 0.39 -0.51 4.01 3.66 3kaqA1 ASP 95 H 0.15 0.34 0.21 -0.55 8.40 8.54 3kaqA1 ASP 95 HA 0.10 0.08 0.74 -0.75 4.63 4.80 3kaqA1 ASP 95 HB2 0.03 0.06 -0.07 -0.04 2.71 2.69 3kaqA1 ASP 95 HB3 0.14 0.05 0.13 -0.04 2.70 2.97 3kaqA1 MET 96 H -0.11 0.18 0.13 -0.55 8.47 8.13 3kaqA1 MET 96 HA -0.35 0.13 0.39 -0.75 4.52 3.94 3kaqA1 MET 96 HB2 -0.25 -0.02 0.08 -0.04 2.15 1.92 3kaqA1 MET 96 HB3 -0.28 0.09 0.04 -0.04 2.03 1.84 3kaqA1 MET 96 HG2 -1.18 0.06 -0.01 -0.04 2.63 1.46 3kaqA1 MET 96 HG3 -1.31 -0.12 -0.06 -0.04 2.56 1.03 3kaqA1 MET 96 HE3 -0.20 0.02 -0.01 -0.04 2.10 1.86 3kaqA1 GLU 97 H -0.01 -0.04 -0.22 -0.55 8.60 7.78 3kaqA1 GLU 97 HA -0.10 0.12 0.56 -0.75 4.29 4.12 3kaqA1 GLU 97 HB2 -0.16 -0.04 -0.04 -0.04 2.09 1.81 3kaqA1 GLU 97 HB3 -0.25 0.04 0.03 -0.04 1.99 1.77 3kaqA1 GLU 97 HG2 -0.05 -0.11 0.04 -0.04 2.34 2.18 3kaqA1 GLU 97 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 3kaqA1 TYR 98 H 0.21 0.28 -0.32 -0.55 8.29 7.91 3kaqA1 TYR 98 HA -0.01 0.09 0.73 -0.75 4.56 4.61 3kaqA1 TYR 98 HB2 -0.02 0.00 0.10 -0.04 3.06 3.09 3kaqA1 TYR 98 HB3 -0.01 0.18 0.09 -0.04 2.98 3.20 3kaqA1 TYR 98 HD2 -0.03 -0.02 -0.02 -0.04 7.15 7.03 3kaqA1 TYR 98 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 3kaqA1 GLU 99 H 0.12 0.06 0.13 -0.55 8.60 8.37 3kaqA1 GLU 99 HA -0.01 0.08 0.54 -0.75 4.29 4.14 3kaqA1 GLU 99 HB2 0.12 0.15 -0.05 -0.04 2.09 2.28 3kaqA1 GLU 99 HB3 -0.11 -0.01 0.04 -0.04 1.99 1.87 3kaqA1 GLU 99 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 3kaqA1 GLU 99 HG3 0.02 -0.03 0.05 -0.04 2.34 2.33 3kaqA1 HIS 100 H -0.27 0.14 0.07 -0.55 8.41 7.81 3kaqA1 HIS 100 HA 0.00 0.05 0.24 -0.75 4.63 4.17 3kaqA1 HIS 100 HB2 -0.03 0.24 -0.06 -0.04 3.26 3.37 3kaqA1 HIS 100 HB3 -0.05 -0.20 0.12 -0.04 3.20 3.02 3kaqA1 HIS 100 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.86 3kaqA1 HIS 100 HE1 0.01 0.62 -0.23 -0.04 7.75 8.10 3kaqA1 TYR 101 H 0.13 0.13 -0.25 -0.55 8.29 7.76 3kaqA1 TYR 101 HA -0.04 -0.01 0.31 -0.75 4.56 4.07 3kaqA1 TYR 101 HB2 -0.02 0.21 0.05 -0.04 3.06 3.26 3kaqA1 TYR 101 HB3 -0.03 0.00 0.05 -0.04 2.98 2.95 3kaqA1 TYR 101 HD2 -0.04 0.04 -0.25 -0.04 7.15 6.86 3kaqA1 TYR 101 HE2 -0.04 -0.01 -0.35 -0.04 6.85 6.41 3kaqA1 CYS 102 H -0.35 0.04 0.20 -0.55 8.50 7.84 3kaqA1 CYS 102 HA -0.33 -0.04 0.32 -0.75 4.58 3.78 3kaqA1 CYS 102 HB2 -0.59 0.20 -0.17 -0.04 2.97 2.36 3kaqA1 CYS 102 HB3 -0.34 -0.02 0.14 -0.04 2.97 2.72 3kaqA1 GLY 103 H -0.13 0.46 -0.16 -0.55 8.43 8.05 3kaqA1 GLY 103 HA2 -0.04 0.11 0.17 -0.51 4.01 3.74 3kaqA1 GLY 103 HA3 -0.05 0.04 0.19 -0.51 4.01 3.69 3kaqA1 ALA 104 H -0.20 0.04 -0.37 -0.55 8.40 7.32 3kaqA1 ALA 104 HA -0.24 0.05 0.29 -0.75 4.34 3.69 3kaqA1 ALA 104 HB3 -0.31 0.02 0.00 -0.04 1.41 1.08 3kaqA1 VAL 105 H -0.17 0.30 -0.23 -0.55 8.24 7.59 3kaqA1 VAL 105 HA -0.10 -0.03 0.27 -0.75 4.13 3.51 3kaqA1 VAL 105 HB -0.11 0.21 0.08 -0.04 2.12 2.25 3kaqA1 VAL 105 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.72 3kaqA1 VAL 105 HG23 -0.18 -0.01 -0.18 -0.04 0.95 0.54 3kaqA1 PRO 106 HA 0.01 0.03 0.41 -0.51 4.44 4.39 3kaqA1 PRO 106 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 3kaqA1 PRO 106 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 3kaqA1 PRO 106 HG2 -0.01 0.11 0.03 -0.04 2.03 2.11 3kaqA1 PRO 106 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.02 3kaqA1 PRO 106 HD2 -0.08 0.19 -0.04 -0.04 3.68 3.71 3kaqA1 PRO 106 HD3 -0.05 0.11 0.06 -0.04 3.65 3.73 3kaqA1 ALA 107 H -0.02 0.35 -0.35 -0.55 8.40 7.84 3kaqA1 ALA 107 HA 0.10 0.04 0.41 -0.75 4.34 4.13 3kaqA1 ALA 107 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 3kaqA1 ILE 108 H 0.05 0.61 -0.02 -0.55 8.25 8.34 3kaqA1 ILE 108 HA 0.38 0.02 0.38 -0.75 4.18 4.21 3kaqA1 ILE 108 HB 0.02 0.09 0.13 -0.04 1.89 2.09 3kaqA1 ILE 108 HG12 0.40 -0.01 -0.06 -0.04 1.49 1.78 3kaqA1 ILE 108 HG13 0.05 0.02 -0.01 -0.04 1.21 1.23 3kaqA1 ILE 108 HG23 0.12 0.00 -0.19 -0.04 0.93 0.82 3kaqA1 ILE 108 HD13 -0.31 -0.04 -0.18 -0.04 0.88 0.31 3kaqA1 GLU 109 H 0.05 0.60 0.03 -0.55 8.60 8.73 3kaqA1 GLU 109 HA 0.06 0.01 0.35 -0.75 4.29 3.95 3kaqA1 GLU 109 HB2 0.04 0.04 0.15 -0.04 2.09 2.27 3kaqA1 GLU 109 HB3 0.04 0.02 -0.04 -0.04 1.99 1.97 3kaqA1 GLU 109 HG2 0.05 0.05 0.04 -0.04 2.34 2.44 3kaqA1 GLU 109 HG3 0.04 -0.05 0.06 -0.04 2.34 2.36 3kaqA1 GLU 110 H 0.06 0.65 -0.20 -0.55 8.60 8.57 3kaqA1 GLU 110 HA 0.04 0.01 0.43 -0.75 4.29 4.01 3kaqA1 GLU 110 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 3kaqA1 GLU 110 HB3 0.06 0.39 0.26 -0.04 1.99 2.67 3kaqA1 GLU 110 HG2 0.06 0.04 -0.28 -0.04 2.34 2.12 3kaqA1 GLU 110 HG3 0.05 -0.05 -0.03 -0.04 2.34 2.27 3kaqA1 LYS 111 H 0.10 0.55 -0.10 -0.55 8.42 8.41 3kaqA1 LYS 111 HA -0.01 0.01 0.35 -0.75 4.32 3.92 3kaqA1 LYS 111 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 3kaqA1 LYS 111 HB3 0.00 0.06 0.15 -0.04 1.79 1.96 3kaqA1 LYS 111 HG2 -0.19 -0.02 -0.10 -0.04 1.46 1.10 3kaqA1 LYS 111 HG3 -0.13 -0.03 0.05 -0.04 1.46 1.31 3kaqA1 LYS 111 HD2 -0.35 -0.04 -0.00 -0.04 1.69 1.25 3kaqA1 LYS 111 HD3 -1.16 -0.01 -0.02 -0.04 1.68 0.46 3kaqA1 LYS 111 HE2 -0.35 -0.10 0.03 -0.04 2.99 2.53 3kaqA1 LYS 111 HE3 -0.23 -0.04 0.02 -0.04 2.99 2.70 3kaqA1 ALA 112 H 0.05 0.64 -0.15 -0.55 8.40 8.39 3kaqA1 ALA 112 HA 0.00 0.01 0.27 -0.75 4.34 3.87 3kaqA1 ALA 112 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.36 3kaqA1 ARG 113 H 0.03 0.51 -0.19 -0.55 8.46 8.25 3kaqA1 ARG 113 HA 0.02 0.19 0.38 -0.75 4.34 4.17 3kaqA1 ARG 113 HB2 0.03 0.34 0.26 -0.04 1.90 2.49 3kaqA1 ARG 113 HB3 0.02 0.02 0.17 -0.04 1.80 1.97 3kaqA1 ARG 113 HG2 0.02 -0.03 0.02 -0.04 1.67 1.63 3kaqA1 ARG 113 HG3 0.02 0.01 0.10 -0.04 1.67 1.76 3kaqA1 ARG 113 HD2 0.03 0.07 -0.01 -0.04 3.22 3.26 3kaqA1 ARG 113 HD3 0.02 -0.05 0.01 -0.04 3.22 3.15 3kaqA1 GLY 114 H 0.01 0.45 -0.16 -0.55 8.43 8.18 3kaqA1 GLY 114 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 3kaqA1 GLY 114 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 3kaqA1 LEU 115 H -0.01 0.32 -0.49 -0.55 8.37 7.64 3kaqA1 LEU 115 HA -0.01 0.10 0.71 -0.75 4.35 4.39 3kaqA1 LEU 115 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 3kaqA1 LEU 115 HB3 -0.02 -0.12 0.15 -0.04 1.64 1.61 3kaqA1 LEU 115 HG -0.04 0.23 -0.02 -0.04 1.64 1.77 3kaqA1 LEU 115 HD13 -0.06 -0.03 -0.25 -0.04 0.93 0.55 3kaqA1 LEU 115 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 3kaqA1 GLY 116 H 0.00 0.57 -0.29 -0.55 8.43 8.17 3kaqA1 GLY 116 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 3kaqA1 GLY 116 HA3 0.00 0.02 0.72 -0.51 4.01 4.24 3kaqA1 ALA 117 H 0.01 0.39 -0.12 -0.55 8.40 8.13 3kaqA1 ALA 117 HA 0.02 0.14 0.58 -0.75 4.34 4.32 3kaqA1 ALA 117 HB3 0.02 -0.05 -0.20 -0.04 1.41 1.14 3kaqA1 GLU 118 H 0.02 0.94 0.25 -0.55 8.60 9.26 3kaqA1 GLU 118 HA 0.02 0.07 0.62 -0.75 4.29 4.25 3kaqA1 GLU 118 HB2 0.02 0.01 -0.05 -0.04 2.09 2.03 3kaqA1 GLU 118 HB3 0.02 0.08 0.10 -0.04 1.99 2.15 3kaqA1 GLU 118 HG2 0.01 0.00 -0.23 -0.04 2.34 2.09 3kaqA1 GLU 118 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.26 3kaqA1 VAL 119 H 0.03 0.17 0.07 -0.55 8.24 7.95 3kaqA1 VAL 119 HA 0.04 0.20 0.97 -0.75 4.13 4.59 3kaqA1 VAL 119 HB 0.06 -0.03 0.06 -0.04 2.12 2.16 3kaqA1 VAL 119 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.93 3kaqA1 VAL 119 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.91 3kaqA1 ILE 120 H 0.03 0.41 0.33 -0.55 8.25 8.47 3kaqA1 ILE 120 HA 0.01 0.15 0.54 -0.75 4.18 4.12 3kaqA1 ILE 120 HB -0.03 0.02 0.01 -0.04 1.89 1.86 3kaqA1 ILE 120 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.40 3kaqA1 ILE 120 HG13 -0.02 -0.07 -0.12 -0.04 1.21 0.96 3kaqA1 ILE 120 HG23 0.00 0.05 -0.02 -0.04 0.93 0.92 3kaqA1 ILE 120 HD13 -0.06 0.00 -0.15 -0.04 0.88 0.63 3kaqA1 CYS 121 H 0.05 0.25 0.04 -0.55 8.50 8.30 3kaqA1 CYS 121 HA 0.04 0.10 0.33 -0.75 4.58 4.28 3kaqA1 CYS 121 HB2 0.05 -0.09 0.13 -0.04 2.97 3.03 3kaqA1 CYS 121 HB3 -0.02 0.21 0.05 -0.04 2.97 3.17 3kaqA1 GLU 122 H 0.09 0.16 0.11 -0.55 8.60 8.42 3kaqA1 GLU 122 HA 0.08 0.00 0.59 -0.75 4.29 4.20 3kaqA1 GLY 123 H 0.07 0.05 0.16 -0.55 8.43 8.15 3kaqA1 GLY 123 HA2 0.13 0.18 0.46 -0.51 4.01 4.27 3kaqA1 GLY 123 HA3 -0.01 -0.09 0.27 -0.51 4.01 3.67 3kaqA1 LEU 124 H -0.55 0.45 0.38 -0.55 8.37 8.10 3kaqA1 LEU 124 HA -0.28 0.14 0.65 -0.75 4.35 4.11 3kaqA1 LEU 124 HB2 -1.64 0.11 0.09 -0.04 1.64 0.16 3kaqA1 LEU 124 HB3 -0.71 -0.11 0.24 -0.04 1.64 1.02 3kaqA1 LEU 124 HG -0.20 -0.07 -0.31 -0.04 1.64 1.02 3kaqA1 LEU 124 HD13 -0.12 0.02 -0.13 -0.04 0.93 0.66 3kaqA1 LEU 124 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.50 3kaqA1 LYS 125 H -0.11 0.29 0.14 -0.55 8.42 8.19 3kaqA1 LYS 125 HA -0.20 0.12 0.84 -0.75 4.32 4.32 3kaqA1 LYS 125 HB2 -0.04 0.02 0.08 -0.04 1.87 1.89 3kaqA1 LYS 125 HB3 -0.29 -0.05 -0.09 -0.04 1.79 1.33 3kaqA1 LYS 125 HG2 -0.21 -0.00 -0.15 -0.04 1.46 1.06 3kaqA1 LYS 125 HG3 -0.11 0.09 -0.39 -0.04 1.46 1.01 3kaqA1 LYS 125 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.55 3kaqA1 LYS 125 HD3 -0.17 -0.02 -0.13 -0.04 1.68 1.32 3kaqA1 LYS 125 HE2 -0.13 0.10 -0.05 -0.04 2.99 2.86 3kaqA1 LYS 125 HE3 -0.07 -0.02 -0.12 -0.04 2.99 2.75 3kaqA1 ILE 126 H -0.11 0.48 0.21 -0.55 8.25 8.28 3kaqA1 ILE 126 HA 0.05 0.10 0.69 -0.75 4.18 4.27 3kaqA1 ILE 126 HB -0.05 0.00 -0.13 -0.04 1.89 1.68 3kaqA1 ILE 126 HG12 0.00 -0.01 0.07 -0.04 1.49 1.51 3kaqA1 ILE 126 HG13 -0.02 0.25 -0.20 -0.04 1.21 1.20 3kaqA1 ILE 126 HG23 -0.01 0.01 -0.34 -0.04 0.93 0.54 3kaqA1 ILE 126 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 3kaqA1 GLU 127 H 0.08 0.22 0.10 -0.55 8.60 8.45 3kaqA1 GLU 127 HA 0.12 0.21 0.94 -0.75 4.29 4.81 3kaqA1 GLU 127 HB2 0.04 0.04 0.16 -0.04 2.09 2.29 3kaqA1 GLU 127 HB3 0.03 0.02 0.00 -0.04 1.99 2.01 3kaqA1 GLU 127 HG2 0.12 0.02 0.02 -0.04 2.34 2.46 3kaqA1 GLU 127 HG3 0.10 0.01 -0.10 -0.04 2.34 2.31 3kaqA1 GLY 128 H 0.02 0.25 0.25 -0.55 8.43 8.40 3kaqA1 GLY 128 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 3kaqA1 GLY 128 HA3 0.01 0.14 0.55 -0.51 4.01 4.20 3kaqA1 ASP 129 H 0.00 0.12 0.16 -0.55 8.40 8.14 3kaqA1 ASP 129 HA -0.01 0.25 0.87 -0.75 4.63 4.98 3kaqA1 ASP 129 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.81 3kaqA1 ASP 129 HB3 0.00 -0.01 0.01 -0.04 2.70 2.67 3kaqA1 ALA 130 H -0.03 0.15 0.05 -0.55 8.40 8.02 3kaqA1 ALA 130 HA -0.03 0.09 0.13 -0.75 4.34 3.77 3kaqA1 ALA 130 HB3 -0.05 0.02 -0.15 -0.04 1.41 1.20 3kaqA1 SER 131 H -0.02 0.03 -0.24 -0.55 8.46 7.69 3kaqA1 SER 131 HA -0.01 0.17 0.58 -0.75 4.49 4.47 3kaqA1 SER 131 HB2 -0.01 0.07 0.09 -0.04 3.95 4.07 3kaqA1 SER 131 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 3kaqA1 SER 132 H -0.01 0.38 -0.31 -0.55 8.46 7.98 3kaqA1 SER 132 HA -0.00 0.11 0.57 -0.75 4.49 4.42 3kaqA1 SER 132 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 3kaqA1 SER 132 HB3 0.00 -0.16 0.13 -0.04 3.93 3.87 3kaqA1 ASP 133 H -0.01 0.23 -0.36 -0.55 8.40 7.72 3kaqA1 ASP 133 HA 0.00 0.18 0.74 -0.75 4.63 4.79 3kaqA1 ASP 133 HB2 0.00 0.05 -0.25 -0.04 2.71 2.48 3kaqA1 ASP 133 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.73 3kaqA1 PRO 134 HA -0.01 0.09 0.24 -0.51 4.44 4.25 3kaqA1 PRO 134 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 3kaqA1 PRO 134 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 3kaqA1 PRO 134 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 3kaqA1 PRO 134 HG3 -0.00 0.11 0.05 -0.04 2.03 2.15 3kaqA1 PRO 134 HD2 -0.00 0.13 0.02 -0.04 3.68 3.80 3kaqA1 PRO 134 HD3 -0.00 0.32 -0.24 -0.04 3.65 3.68 3kaqA1 ASP 135 H 0.00 0.15 -0.19 -0.55 8.40 7.81 3kaqA1 ASP 135 HA 0.01 0.11 0.29 -0.75 4.63 4.28 3kaqA1 ASP 135 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.67 3kaqA1 ASP 135 HB3 0.01 0.04 -0.03 -0.04 2.70 2.68 3kaqA1 ALA 136 H 0.01 0.19 -0.11 -0.55 8.40 7.95 3kaqA1 ALA 136 HA 0.04 0.09 0.54 -0.75 4.34 4.25 3kaqA1 ALA 136 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3kaqA1 VAL 137 H 0.01 0.34 -0.20 -0.55 8.24 7.84 3kaqA1 VAL 137 HA 0.03 0.03 0.35 -0.75 4.13 3.79 3kaqA1 VAL 137 HB -0.01 0.11 0.06 -0.04 2.12 2.24 3kaqA1 VAL 137 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3kaqA1 VAL 137 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 3kaqA1 SER 138 H 0.02 0.54 -0.03 -0.55 8.46 8.45 3kaqA1 SER 138 HA 0.02 0.04 0.48 -0.75 4.49 4.26 3kaqA1 SER 138 HB2 0.01 0.06 0.20 -0.04 3.95 4.19 3kaqA1 SER 138 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 3kaqA1 ALA 139 H 0.04 0.61 -0.13 -0.55 8.40 8.38 3kaqA1 ALA 139 HA 0.02 0.02 0.33 -0.75 4.34 3.96 3kaqA1 ALA 139 HB3 0.05 0.01 0.13 -0.04 1.41 1.55 3kaqA1 PHE 140 H 0.19 0.56 -0.12 -0.55 8.34 8.41 3kaqA1 PHE 140 HA -0.00 0.03 0.37 -0.75 4.62 4.26 3kaqA1 PHE 140 HB2 -0.00 -0.01 0.11 -0.04 3.15 3.21 3kaqA1 PHE 140 HB3 -0.02 0.08 0.14 -0.04 3.06 3.22 3kaqA1 PHE 140 HD2 -0.03 0.07 -0.09 -0.04 7.28 7.19 3kaqA1 PHE 140 HE2 0.01 0.04 -0.17 -0.04 7.38 7.22 3kaqA1 PHE 140 HZ 0.11 -0.07 -0.16 -0.04 7.32 7.16 3kaqA1 ALA 141 H 0.07 0.43 -0.34 -0.55 8.40 8.01 3kaqA1 ALA 141 HA -0.20 -0.01 0.29 -0.75 4.34 3.66 3kaqA1 ALA 141 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3kaqA1 GLU 142 H -0.03 0.58 -0.06 -0.55 8.60 8.55 3kaqA1 GLU 142 HA -0.03 0.02 0.38 -0.75 4.29 3.90 3kaqA1 GLU 142 HB2 -0.01 0.17 0.20 -0.04 2.09 2.41 3kaqA1 GLU 142 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 3kaqA1 GLU 142 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 3kaqA1 GLU 142 HG3 -0.01 0.12 0.06 -0.04 2.34 2.47 3kaqA1 ASP 143 H -0.08 0.53 -0.22 -0.55 8.40 8.08 3kaqA1 ASP 143 HA -0.06 -0.01 0.31 -0.75 4.63 4.11 3kaqA1 ASP 143 HB2 -0.25 0.26 0.14 -0.04 2.71 2.82 3kaqA1 ASP 143 HB3 -0.10 -0.06 -0.01 -0.04 2.70 2.49 3kaqA1 VAL 144 H -0.29 0.42 -0.16 -0.55 8.24 7.66 3kaqA1 VAL 144 HA -0.18 0.06 0.40 -0.75 4.13 3.66 3kaqA1 VAL 144 HB -0.19 -0.05 -0.06 -0.04 2.12 1.79 3kaqA1 VAL 144 HG13 -0.62 0.03 -0.07 -0.04 0.97 0.27 3kaqA1 VAL 144 HG23 -0.19 0.02 -0.16 -0.04 0.95 0.59 3kaqA1 LEU 145 H -0.12 0.57 -0.07 -0.55 8.37 8.21 3kaqA1 LEU 145 HA -0.10 0.02 0.39 -0.75 4.35 3.91 3kaqA1 LEU 145 HB2 -0.05 0.11 0.18 -0.04 1.64 1.84 3kaqA1 LEU 145 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 3kaqA1 LEU 145 HG 0.09 0.04 0.04 -0.04 1.64 1.76 3kaqA1 LEU 145 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 3kaqA1 LEU 145 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 3kaqA1 LYS 146 H -0.05 0.39 -0.22 -0.55 8.42 7.99 3kaqA1 LYS 146 HA -0.00 0.06 0.47 -0.75 4.32 4.09 3kaqA1 LYS 146 HB2 -0.03 0.08 0.03 -0.04 1.87 1.91 3kaqA1 LYS 146 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.70 3kaqA1 LYS 146 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.40 3kaqA1 LYS 146 HG3 -0.01 0.04 0.00 -0.04 1.46 1.45 3kaqA1 LYS 146 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.54 3kaqA1 LYS 146 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.58 3kaqA1 LYS 146 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 3kaqA1 LYS 146 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3kaqA1 LYS 147 H -0.06 0.23 -0.46 -0.55 8.42 7.57 3kaqA1 LYS 147 HA -0.02 0.14 0.80 -0.75 4.32 4.49 3kaqA1 LYS 147 HB2 -0.06 0.00 0.00 -0.04 1.87 1.77 3kaqA1 LYS 147 HB3 -0.03 -0.09 0.07 -0.04 1.79 1.71 3kaqA1 LYS 147 HG2 -0.04 0.10 0.02 -0.04 1.46 1.50 3kaqA1 LYS 147 HG3 -0.04 0.06 0.02 -0.04 1.46 1.46 3kaqA1 LYS 147 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.68 3kaqA1 LYS 147 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 3kaqA1 LYS 147 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3kaqA1 LYS 147 HE3 -0.01 0.03 0.05 -0.04 2.99 3.01 3kaqA1 LEU 148 H -0.05 0.26 -0.25 -0.55 8.37 7.78 3kaqA1 LEU 148 HA -0.03 0.04 0.35 -0.75 4.35 3.96 3kaqA1 LEU 148 HB2 -0.05 0.16 0.05 -0.04 1.64 1.75 3kaqA1 LEU 148 HB3 -0.05 -0.00 0.00 -0.04 1.64 1.54 3kaqA1 LEU 148 HG -0.17 0.32 -0.10 -0.04 1.64 1.65 3kaqA1 LEU 148 HD13 -0.60 -0.02 -0.13 -0.04 0.93 0.14 3kaqA1 LEU 148 HD23 -0.09 -0.04 -0.12 -0.04 0.89 0.60