============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 17 1.000 -1.895 16.536 2.670 -99.200 -91.000 PHE 60 1.000 3.042 0.898 -6.224 -99.200 -91.000 HIS 72 0.900 13.489 11.192 0.135 -99.200 -91.000 PHE 78 1.000 8.057 8.575 -6.585 -99.200 -91.000 HIS 88 0.900 2.168 9.136 5.852 -99.200 -91.000 PHE 91 1.000 2.971 -0.629 3.837 -99.200 -91.000 PHE 98 1.000 1.528 -9.254 4.797 -99.200 -91.000 TYR 110 0.840 -6.225 10.587 9.181 -99.200 -91.000 PHE 132 1.000 -0.937 9.298 -2.964 -99.200 -91.000 PHE 136 1.000 -1.368 -5.034 3.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb3A9 MET 1 HA 0.01 -0.03 0.10 -0.75 4.52 3.84 2kb3A9 MET 1 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 2kb3A9 MET 1 HB3 0.00 -0.01 0.06 -0.04 2.03 2.05 2kb3A9 MET 1 HG2 0.00 0.00 -0.04 -0.04 2.63 2.55 2kb3A9 MET 1 HG3 0.00 -0.01 -0.13 -0.04 2.56 2.38 2kb3A9 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2kb3A9 SER 2 H 0.01 0.26 0.01 -0.55 8.46 8.19 2kb3A9 SER 2 HA 0.01 0.18 0.91 -0.75 4.49 4.83 2kb3A9 SER 2 HB2 0.01 0.08 0.24 -0.04 3.95 4.23 2kb3A9 SER 2 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 2kb3A9 ASP 3 H 0.01 0.25 -0.02 -0.55 8.40 8.09 2kb3A9 ASP 3 HA 0.01 0.21 1.07 -0.75 4.63 5.17 2kb3A9 ASP 3 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 2kb3A9 ASP 3 HB3 0.01 -0.01 0.20 -0.04 2.70 2.86 2kb3A9 ASN 4 H 0.01 0.59 -0.30 -0.55 8.53 8.28 2kb3A9 ASN 4 HA 0.01 0.17 0.79 -0.75 4.76 4.97 2kb3A9 ASN 4 HB2 0.01 -0.01 -0.14 -0.04 2.88 2.69 2kb3A9 ASN 4 HB3 0.00 0.02 -0.13 -0.04 2.79 2.65 2kb3A9 ASN 4 HD21 0.00 0.01 -0.07 -0.04 7.03 6.92 2kb3A9 ASN 4 HD22 0.00 0.01 -0.06 -0.04 7.74 7.66 2kb3A9 ASN 5 H 0.01 0.17 0.00 -0.55 8.53 8.16 2kb3A9 ASN 5 HA 0.00 0.16 0.74 -0.75 4.76 4.92 2kb3A9 ASN 5 HB2 0.00 0.01 0.06 -0.04 2.88 2.91 2kb3A9 ASN 5 HB3 0.00 -0.01 0.20 -0.04 2.79 2.94 2kb3A9 ASN 5 HD21 0.00 -0.02 0.04 -0.04 7.03 7.00 2kb3A9 ASN 5 HD22 0.00 0.01 -0.01 -0.04 7.74 7.69 2kb3A9 GLY 6 H 0.00 0.48 -0.30 -0.55 8.43 8.07 2kb3A9 GLY 6 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 2kb3A9 GLY 6 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 2kb3A9 THR 7 H 0.00 0.17 0.03 -0.55 8.28 7.94 2kb3A9 THR 7 HA 0.00 0.26 1.01 -0.75 4.39 4.90 2kb3A9 THR 7 HB 0.01 -0.02 0.19 -0.04 4.32 4.45 2kb3A9 THR 7 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 2kb3A9 PRO 8 HA 0.01 0.12 0.80 -0.51 4.44 4.87 2kb3A9 PRO 8 HB2 0.01 0.02 -0.06 -0.04 2.28 2.22 2kb3A9 PRO 8 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 2kb3A9 PRO 8 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2kb3A9 PRO 8 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2kb3A9 PRO 8 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 2kb3A9 PRO 8 HD3 0.00 0.21 -0.07 -0.04 3.65 3.76 2kb3A9 GLU 9 H 0.02 0.20 0.23 -0.55 8.60 8.50 2kb3A9 GLU 9 HA 0.02 0.23 0.98 -0.75 4.29 4.76 2kb3A9 GLU 9 HB2 0.02 -0.04 0.02 -0.04 2.09 2.04 2kb3A9 GLU 9 HB3 0.01 0.03 0.07 -0.04 1.99 2.07 2kb3A9 GLU 9 HG2 0.01 0.02 -0.14 -0.04 2.34 2.18 2kb3A9 GLU 9 HG3 0.01 0.18 -0.11 -0.04 2.34 2.37 2kb3A9 PRO 10 HA 0.07 -0.00 0.43 -0.51 4.44 4.43 2kb3A9 PRO 10 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 2kb3A9 PRO 10 HB3 0.05 0.02 0.04 -0.04 2.02 2.10 2kb3A9 PRO 10 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2kb3A9 PRO 10 HG3 0.03 0.04 0.06 -0.04 2.03 2.13 2kb3A9 PRO 10 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2kb3A9 PRO 10 HD3 0.02 0.20 0.15 -0.04 3.65 3.98 2kb3A9 GLN 11 H 0.08 0.08 0.17 -0.55 8.47 8.25 2kb3A9 GLN 11 HA 0.02 0.15 0.35 -0.75 4.36 4.13 2kb3A9 GLN 11 HB2 0.03 -0.05 0.07 -0.04 2.15 2.15 2kb3A9 GLN 11 HB3 0.02 0.03 -0.03 -0.04 2.02 2.00 2kb3A9 GLN 11 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 2kb3A9 GLN 11 HG3 0.05 0.15 0.01 -0.04 2.39 2.57 2kb3A9 GLN 11 HE21 0.20 0.00 0.02 -0.04 6.97 7.16 2kb3A9 GLN 11 HE22 0.60 -0.02 0.04 -0.04 7.69 8.26 2kb3A9 VAL 12 H 0.01 0.22 0.19 -0.55 8.24 8.11 2kb3A9 VAL 12 HA -0.01 0.16 0.98 -0.75 4.13 4.51 2kb3A9 VAL 12 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 2kb3A9 VAL 12 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 2kb3A9 VAL 12 HG23 0.00 0.05 -0.09 -0.04 0.95 0.87 2kb3A9 GLU 13 H -0.02 0.28 0.17 -0.55 8.60 8.48 2kb3A9 GLU 13 HA -0.01 0.16 0.92 -0.75 4.29 4.61 2kb3A9 GLU 13 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 2kb3A9 GLU 13 HB3 -0.02 0.06 0.03 -0.04 1.99 2.03 2kb3A9 GLU 13 HG2 -0.02 -0.06 -0.45 -0.04 2.34 1.77 2kb3A9 GLU 13 HG3 -0.02 0.00 -0.06 -0.04 2.34 2.22 2kb3A9 THR 14 H -0.01 0.19 0.08 -0.55 8.28 8.00 2kb3A9 THR 14 HA -0.01 0.20 0.65 -0.75 4.39 4.48 2kb3A9 THR 14 HB -0.00 0.01 0.11 -0.04 4.32 4.40 2kb3A9 THR 14 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 2kb3A9 SER 16 H 0.04 0.04 0.10 -0.55 8.46 8.10 2kb3A9 SER 16 HA 0.03 -0.10 0.28 -0.75 4.49 3.95 2kb3A9 SER 16 HB2 0.06 -0.02 0.01 -0.04 3.95 3.95 2kb3A9 SER 16 HB3 0.05 -0.01 0.00 -0.04 3.93 3.92 2kb3A9 VAL 17 H 0.04 0.06 0.11 -0.55 8.24 7.90 2kb3A9 VAL 17 HA 0.02 0.19 0.48 -0.75 4.13 4.06 2kb3A9 VAL 17 HB 0.03 -0.05 0.14 -0.04 2.12 2.20 2kb3A9 VAL 17 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.70 2kb3A9 VAL 17 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.84 2kb3A9 PHE 18 H -0.01 0.32 0.20 -0.55 8.34 8.29 2kb3A9 PHE 18 HA 0.02 0.16 1.00 -0.75 4.62 5.04 2kb3A9 PHE 18 HB2 0.00 -0.05 0.02 -0.04 3.15 3.09 2kb3A9 PHE 18 HB3 0.00 0.04 0.01 -0.04 3.06 3.07 2kb3A9 PHE 18 HD2 -0.00 0.10 0.09 -0.04 7.28 7.42 2kb3A9 PHE 18 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.30 2kb3A9 PHE 18 HZ 0.04 -0.10 0.04 -0.04 7.32 7.26 2kb3A9 ARG 19 H 0.07 0.31 0.08 -0.55 8.46 8.36 2kb3A9 ARG 19 HA -0.08 0.16 1.15 -0.75 4.34 4.82 2kb3A9 ARG 19 HB2 -0.05 -0.03 -0.02 -0.04 1.90 1.76 2kb3A9 ARG 19 HB3 0.06 0.10 -0.15 -0.04 1.80 1.77 2kb3A9 ARG 19 HG2 0.13 0.02 -0.06 -0.04 1.67 1.72 2kb3A9 ARG 19 HG3 0.05 0.06 -0.08 -0.04 1.67 1.67 2kb3A9 ARG 19 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 2kb3A9 ARG 19 HD3 0.02 -0.02 0.14 -0.04 3.22 3.32 2kb3A9 ALA 20 H -0.06 0.10 0.19 -0.55 8.40 8.09 2kb3A9 ALA 20 HA -0.02 0.13 0.44 -0.75 4.34 4.13 2kb3A9 ALA 20 HB3 0.02 0.07 0.02 -0.04 1.41 1.48 2kb3A9 ASP 21 H -0.01 0.19 0.18 -0.55 8.40 8.21 2kb3A9 ASP 21 HA -0.02 0.07 0.39 -0.75 4.63 4.32 2kb3A9 ASP 21 HB2 -0.04 0.11 0.18 -0.04 2.71 2.92 2kb3A9 ASP 21 HB3 -0.03 0.08 0.09 -0.04 2.70 2.80 2kb3A9 LEU 22 H -0.12 0.02 -0.61 -0.55 8.37 7.10 2kb3A9 LEU 22 HA -0.13 0.10 0.37 -0.75 4.35 3.94 2kb3A9 LEU 22 HB2 -0.15 -0.00 0.02 -0.04 1.64 1.47 2kb3A9 LEU 22 HB3 -0.15 0.08 -0.01 -0.04 1.64 1.52 2kb3A9 LEU 22 HG -0.50 0.00 -0.04 -0.04 1.64 1.06 2kb3A9 LEU 22 HD13 -0.45 -0.02 -0.05 -0.04 0.93 0.37 2kb3A9 LEU 22 HD23 -0.51 0.04 -0.03 -0.04 0.89 0.36 2kb3A9 LEU 23 H -0.06 0.41 -0.05 -0.55 8.37 8.13 2kb3A9 LEU 23 HA -0.03 0.13 0.53 -0.75 4.35 4.22 2kb3A9 LEU 23 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 2kb3A9 LEU 23 HB3 -0.02 0.07 0.11 -0.04 1.64 1.75 2kb3A9 LEU 23 HG -0.02 0.00 -0.14 -0.04 1.64 1.44 2kb3A9 LEU 23 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 2kb3A9 LEU 23 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2kb3A9 LYS 24 H -0.03 0.13 -0.18 -0.55 8.42 7.78 2kb3A9 LYS 24 HA -0.01 0.08 0.32 -0.75 4.32 3.96 2kb3A9 LYS 24 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 2kb3A9 LYS 24 HB3 -0.02 0.09 0.15 -0.04 1.79 1.96 2kb3A9 LYS 24 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2kb3A9 LYS 24 HG3 -0.01 0.05 -0.09 -0.04 1.46 1.37 2kb3A9 LYS 24 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 2kb3A9 LYS 24 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2kb3A9 LYS 24 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2kb3A9 LYS 24 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kb3A9 GLU 25 H -0.03 0.66 -0.16 -0.55 8.60 8.52 2kb3A9 GLU 25 HA -0.01 0.09 0.54 -0.75 4.29 4.15 2kb3A9 GLU 25 HB2 -0.02 -0.00 0.03 -0.04 2.09 2.06 2kb3A9 GLU 25 HB3 -0.04 0.13 0.13 -0.04 1.99 2.17 2kb3A9 GLU 25 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.18 2kb3A9 GLU 25 HG3 -0.00 -0.02 -0.11 -0.04 2.34 2.17 2kb3A9 MET 26 H -0.03 0.46 -0.19 -0.55 8.47 8.17 2kb3A9 MET 26 HA -0.01 -0.01 0.35 -0.75 4.52 4.09 2kb3A9 MET 26 HB2 -0.03 0.10 0.17 -0.04 2.15 2.34 2kb3A9 MET 26 HB3 -0.02 0.04 0.20 -0.04 2.03 2.21 2kb3A9 MET 26 HG2 -0.01 0.02 -0.15 -0.04 2.63 2.44 2kb3A9 MET 26 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.51 2kb3A9 MET 26 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.00 2kb3A9 GLU 27 H -0.01 0.52 -0.36 -0.55 8.60 8.20 2kb3A9 GLU 27 HA -0.01 0.01 0.36 -0.75 4.29 3.89 2kb3A9 GLU 27 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 2kb3A9 GLU 27 HB3 -0.01 0.17 0.06 -0.04 1.99 2.17 2kb3A9 GLU 27 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2kb3A9 GLU 27 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2kb3A9 SER 28 H -0.01 0.28 -0.52 -0.55 8.46 7.67 2kb3A9 SER 28 HA -0.00 0.14 0.72 -0.75 4.49 4.58 2kb3A9 SER 28 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2kb3A9 SER 28 HB3 -0.00 0.05 0.15 -0.04 3.93 4.08 2kb3A9 SER 29 H -0.00 0.55 0.11 -0.55 8.46 8.56 2kb3A9 SER 29 HA 0.00 0.05 0.37 -0.75 4.49 4.17 2kb3A9 SER 29 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 2kb3A9 SER 29 HB3 0.01 -0.07 0.00 -0.04 3.93 3.83 2kb3A9 THR 30 H -0.00 0.34 -0.30 -0.55 8.28 7.77 2kb3A9 THR 30 HA 0.00 -0.06 0.46 -0.75 4.39 4.04 2kb3A9 THR 30 HB -0.00 0.08 0.08 -0.04 4.32 4.44 2kb3A9 THR 30 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.04 2kb3A9 GLY 31 H 0.00 0.15 0.00 -0.55 8.43 8.04 2kb3A9 GLY 31 HA2 0.00 -0.04 0.32 -0.51 4.01 3.78 2kb3A9 GLY 31 HA3 0.00 0.15 0.60 -0.51 4.01 4.25 2kb3A9 THR 32 H 0.00 0.34 0.05 -0.55 8.28 8.13 2kb3A9 THR 32 HA 0.00 0.15 1.06 -0.75 4.39 4.85 2kb3A9 THR 32 HB 0.01 0.07 -0.01 -0.04 4.32 4.34 2kb3A9 THR 32 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2kb3A9 ALA 33 H 0.01 0.12 0.18 -0.55 8.40 8.16 2kb3A9 ALA 33 HA 0.01 0.22 0.90 -0.75 4.34 4.72 2kb3A9 ALA 33 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 2kb3A9 PRO 34 HA 0.01 0.01 0.42 -0.51 4.44 4.37 2kb3A9 PRO 34 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 2kb3A9 PRO 34 HB3 0.02 -0.03 0.10 -0.04 2.02 2.08 2kb3A9 PRO 34 HG2 0.03 0.15 0.10 -0.04 2.03 2.27 2kb3A9 PRO 34 HG3 0.03 0.01 0.06 -0.04 2.03 2.08 2kb3A9 PRO 34 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2kb3A9 PRO 34 HD3 0.02 0.18 0.22 -0.04 3.65 4.03 2kb3A9 ALA 35 H 0.01 0.08 0.17 -0.55 8.40 8.11 2kb3A9 ALA 35 HA 0.01 0.19 0.70 -0.75 4.34 4.49 2kb3A9 ALA 35 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 2kb3A9 SER 36 H 0.01 0.19 0.11 -0.55 8.46 8.22 2kb3A9 SER 36 HA 0.02 0.11 0.80 -0.75 4.49 4.67 2kb3A9 SER 36 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 2kb3A9 SER 36 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2kb3A9 THR 37 H 0.01 0.24 0.13 -0.55 8.28 8.11 2kb3A9 THR 37 HA 0.01 0.22 0.63 -0.75 4.39 4.49 2kb3A9 THR 37 HB -0.00 -0.12 0.21 -0.04 4.32 4.37 2kb3A9 THR 37 HG23 -0.00 0.06 -0.04 -0.04 1.22 1.20 2kb3A9 GLY 38 H 0.01 0.23 0.17 -0.55 8.43 8.29 2kb3A9 GLY 38 HA2 0.01 0.19 0.44 -0.51 4.01 4.14 2kb3A9 GLY 38 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 2kb3A9 ALA 39 H 0.01 0.01 -0.71 -0.55 8.40 7.17 2kb3A9 ALA 39 HA 0.02 0.11 0.40 -0.75 4.34 4.12 2kb3A9 ALA 39 HB3 0.00 0.00 0.18 -0.04 1.41 1.56 2kb3A9 GLU 40 H 0.03 0.33 -0.40 -0.55 8.60 8.02 2kb3A9 GLU 40 HA 0.07 0.04 0.38 -0.75 4.29 4.02 2kb3A9 GLU 40 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 2kb3A9 GLU 40 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 2kb3A9 GLU 40 HG2 0.03 0.17 0.06 -0.04 2.34 2.55 2kb3A9 GLU 40 HG3 0.03 0.02 -0.24 -0.04 2.34 2.10 2kb3A9 ASN 41 H 0.04 0.21 -0.72 -0.55 8.53 7.52 2kb3A9 ASN 41 HA 0.03 0.16 0.65 -0.75 4.76 4.84 2kb3A9 ASN 41 HB2 0.02 -0.07 -0.00 -0.04 2.88 2.79 2kb3A9 ASN 41 HB3 0.02 0.13 0.02 -0.04 2.79 2.92 2kb3A9 ASN 41 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 2kb3A9 ASN 41 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2kb3A9 LEU 42 H 0.06 0.22 -0.32 -0.55 8.37 7.79 2kb3A9 LEU 42 HA 0.11 -0.00 0.36 -0.75 4.35 4.06 2kb3A9 LEU 42 HB2 0.04 0.28 0.33 -0.04 1.64 2.25 2kb3A9 LEU 42 HB3 0.07 -0.06 0.14 -0.04 1.64 1.75 2kb3A9 LEU 42 HG 0.09 -0.00 -0.27 -0.04 1.64 1.41 2kb3A9 LEU 42 HD13 0.00 0.03 -0.05 -0.04 0.93 0.87 2kb3A9 LEU 42 HD23 0.29 0.02 0.05 -0.04 0.89 1.21 2kb3A9 PRO 43 HA 0.02 0.15 0.27 -0.51 4.44 4.37 2kb3A9 PRO 43 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.21 2kb3A9 PRO 43 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 2kb3A9 PRO 43 HG2 0.02 -0.02 -0.15 -0.04 2.03 1.84 2kb3A9 PRO 43 HG3 0.01 0.03 -0.10 -0.04 2.03 1.93 2kb3A9 PRO 43 HD2 0.06 0.09 0.12 -0.04 3.68 3.91 2kb3A9 PRO 43 HD3 0.04 0.13 0.18 -0.04 3.65 3.95 2kb3A9 ALA 44 H 0.04 0.11 -0.04 -0.55 8.40 7.97 2kb3A9 ALA 44 HA 0.02 0.18 0.54 -0.75 4.34 4.33 2kb3A9 ALA 44 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 2kb3A9 GLY 45 H 0.09 0.01 -0.27 -0.55 8.43 7.71 2kb3A9 GLY 45 HA2 0.07 0.07 0.25 -0.51 4.01 3.89 2kb3A9 GLY 45 HA3 0.05 0.17 0.61 -0.51 4.01 4.33 2kb3A9 SER 46 H 0.11 -0.02 -0.38 -0.55 8.46 7.63 2kb3A9 SER 46 HA 0.27 0.29 0.91 -0.75 4.49 5.21 2kb3A9 SER 46 HB2 0.03 -0.02 -0.05 -0.04 3.95 3.87 2kb3A9 SER 46 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 2kb3A9 ALA 47 H -0.11 0.62 0.33 -0.55 8.40 8.69 2kb3A9 ALA 47 HA -0.33 -0.12 1.17 -0.75 4.34 4.30 2kb3A9 ALA 47 HB3 -1.23 0.05 -0.07 -0.04 1.41 0.11 2kb3A9 LEU 48 H -0.49 0.79 0.35 -0.55 8.37 8.47 2kb3A9 LEU 48 HA -0.26 0.22 1.02 -0.75 4.35 4.58 2kb3A9 LEU 48 HB2 -0.15 0.05 -0.09 -0.04 1.64 1.41 2kb3A9 LEU 48 HB3 -0.15 0.01 -0.13 -0.04 1.64 1.33 2kb3A9 LEU 48 HG -0.18 -0.06 -0.19 -0.04 1.64 1.17 2kb3A9 LEU 48 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.59 2kb3A9 LEU 48 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 2kb3A9 LEU 49 H -0.16 0.79 0.35 -0.55 8.37 8.81 2kb3A9 LEU 49 HA -0.14 0.32 1.25 -0.75 4.35 5.03 2kb3A9 LEU 49 HB2 0.09 -0.01 -0.13 -0.04 1.64 1.54 2kb3A9 LEU 49 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.49 2kb3A9 LEU 49 HG -0.12 0.08 -0.03 -0.04 1.64 1.52 2kb3A9 LEU 49 HD13 0.17 -0.04 -0.12 -0.04 0.93 0.89 2kb3A9 LEU 49 HD23 -0.19 -0.01 -0.18 -0.04 0.89 0.47 2kb3A9 VAL 50 H -0.01 0.75 0.33 -0.55 8.24 8.77 2kb3A9 VAL 50 HA -0.05 0.30 1.22 -0.75 4.13 4.85 2kb3A9 VAL 50 HB -0.06 -0.02 -0.11 -0.04 2.12 1.89 2kb3A9 VAL 50 HG13 -0.01 0.01 0.02 -0.04 0.97 0.94 2kb3A9 VAL 50 HG23 -0.04 0.05 -0.26 -0.04 0.95 0.66 2kb3A9 VAL 51 H 0.02 0.73 0.26 -0.55 8.24 8.70 2kb3A9 VAL 51 HA 0.12 0.04 0.88 -0.75 4.13 4.42 2kb3A9 VAL 51 HB 0.13 0.20 -0.14 -0.04 2.12 2.27 2kb3A9 VAL 51 HG13 0.29 -0.07 -0.33 -0.04 0.97 0.82 2kb3A9 VAL 51 HG23 0.25 0.01 -0.09 -0.04 0.95 1.08 2kb3A9 LYS 52 H 0.10 0.67 0.52 -0.55 8.42 9.15 2kb3A9 LYS 52 HA 0.04 0.16 0.87 -0.75 4.32 4.63 2kb3A9 LYS 52 HB2 0.04 -0.02 -0.03 -0.04 1.87 1.82 2kb3A9 LYS 52 HB3 0.05 0.01 0.02 -0.04 1.79 1.83 2kb3A9 LYS 52 HG2 0.02 0.00 -0.11 -0.04 1.46 1.34 2kb3A9 LYS 52 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 2kb3A9 LYS 52 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 2kb3A9 LYS 52 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.58 2kb3A9 LYS 52 HE2 0.04 -0.05 -0.13 -0.04 2.99 2.81 2kb3A9 LYS 52 HE3 0.03 -0.00 -0.10 -0.04 2.99 2.88 2kb3A9 ARG 53 H 0.10 0.39 0.31 -0.55 8.46 8.71 2kb3A9 ARG 53 HA 0.02 0.23 0.99 -0.75 4.34 4.83 2kb3A9 ARG 53 HB2 0.02 0.07 -0.10 -0.04 1.90 1.85 2kb3A9 ARG 53 HB3 0.04 -0.15 0.20 -0.04 1.80 1.85 2kb3A9 ARG 53 HG2 -0.05 -0.01 -0.13 -0.04 1.67 1.44 2kb3A9 ARG 53 HG3 -0.02 0.04 0.06 -0.04 1.67 1.72 2kb3A9 ARG 53 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 2kb3A9 ARG 53 HD3 -0.01 0.13 -0.02 -0.04 3.22 3.28 2kb3A9 GLY 54 H -0.02 0.30 0.17 -0.55 8.43 8.33 2kb3A9 GLY 54 HA2 -0.29 0.07 0.32 -0.51 4.01 3.60 2kb3A9 GLY 54 HA3 -0.17 0.12 0.82 -0.51 4.01 4.27 2kb3A9 PRO 55 HA 0.03 0.12 0.52 -0.51 4.44 4.61 2kb3A9 PRO 55 HB2 0.13 0.05 0.11 -0.04 2.28 2.52 2kb3A9 PRO 55 HB3 0.06 0.04 0.12 -0.04 2.02 2.19 2kb3A9 PRO 55 HG2 0.03 0.24 0.23 -0.04 2.03 2.49 2kb3A9 PRO 55 HG3 -0.04 -0.00 0.12 -0.04 2.03 2.07 2kb3A9 PRO 55 HD2 -0.05 0.15 0.32 -0.04 3.68 4.06 2kb3A9 PRO 55 HD3 -0.34 0.05 0.25 -0.04 3.65 3.57 2kb3A9 ASN 56 H 0.30 0.08 -0.16 -0.55 8.53 8.20 2kb3A9 ASN 56 HA 0.15 0.19 0.44 -0.75 4.76 4.79 2kb3A9 ASN 56 HB2 0.30 -0.06 0.01 -0.04 2.88 3.10 2kb3A9 ASN 56 HB3 0.32 0.04 0.14 -0.04 2.79 3.25 2kb3A9 ASN 56 HD21 0.29 0.03 0.05 -0.04 7.03 7.36 2kb3A9 ASN 56 HD22 0.19 -0.00 -0.00 -0.04 7.74 7.89 2kb3A9 ALA 57 H 0.11 0.26 -0.94 -0.55 8.40 7.28 2kb3A9 ALA 57 HA 0.09 0.02 0.17 -0.75 4.34 3.86 2kb3A9 ALA 57 HB3 0.05 -0.01 -0.24 -0.04 1.41 1.16 2kb3A9 GLY 58 H 0.02 0.73 0.29 -0.55 8.43 8.92 2kb3A9 GLY 58 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.83 2kb3A9 GLY 58 HA3 -0.01 0.18 0.85 -0.51 4.01 4.51 2kb3A9 ALA 59 H -0.03 0.43 -0.24 -0.55 8.40 8.01 2kb3A9 ALA 59 HA -0.19 0.09 0.68 -0.75 4.34 4.17 2kb3A9 ALA 59 HB3 -0.26 0.03 0.07 -0.04 1.41 1.21 2kb3A9 ARG 60 H -0.34 0.20 0.24 -0.55 8.46 8.01 2kb3A9 ARG 60 HA -0.28 0.26 1.22 -0.75 4.34 4.79 2kb3A9 ARG 60 HB2 -0.14 0.01 -0.10 -0.04 1.90 1.62 2kb3A9 ARG 60 HB3 -0.13 -0.03 -0.08 -0.04 1.80 1.52 2kb3A9 ARG 60 HG2 -0.10 -0.01 -0.06 -0.04 1.67 1.46 2kb3A9 ARG 60 HG3 -0.14 0.02 0.07 -0.04 1.67 1.58 2kb3A9 ARG 60 HD2 -0.16 -0.02 0.01 -0.04 3.22 3.01 2kb3A9 ARG 60 HD3 -0.11 -0.01 -0.20 -0.04 3.22 2.85 2kb3A9 PHE 61 H -0.06 0.71 0.37 -0.55 8.34 8.81 2kb3A9 PHE 61 HA -0.05 0.20 0.97 -0.75 4.62 4.99 2kb3A9 PHE 61 HB2 -0.10 -0.05 0.01 -0.04 3.15 2.98 2kb3A9 PHE 61 HB3 -0.06 0.03 0.02 -0.04 3.06 3.00 2kb3A9 PHE 61 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 2kb3A9 PHE 61 HE2 0.02 0.00 -0.07 -0.04 7.38 7.30 2kb3A9 PHE 61 HZ 0.04 0.07 -0.02 -0.04 7.32 7.37 2kb3A9 LEU 62 H 0.07 0.19 0.17 -0.55 8.37 8.25 2kb3A9 LEU 62 HA -0.11 0.25 1.29 -0.75 4.35 5.02 2kb3A9 LEU 62 HB2 -0.05 0.08 -0.04 -0.04 1.64 1.58 2kb3A9 LEU 62 HB3 -0.06 -0.00 -0.06 -0.04 1.64 1.48 2kb3A9 LEU 62 HG -0.02 0.04 -0.05 -0.04 1.64 1.57 2kb3A9 LEU 62 HD13 0.01 -0.00 0.07 -0.04 0.93 0.96 2kb3A9 LEU 62 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2kb3A9 LEU 63 H -0.17 0.83 0.28 -0.55 8.37 8.76 2kb3A9 LEU 63 HA -0.04 0.08 0.90 -0.75 4.35 4.54 2kb3A9 LEU 63 HB2 -0.19 -0.05 0.14 -0.04 1.64 1.50 2kb3A9 LEU 63 HB3 0.04 0.06 -0.03 -0.04 1.64 1.68 2kb3A9 LEU 63 HG -0.17 -0.00 -0.14 -0.04 1.64 1.28 2kb3A9 LEU 63 HD13 -0.44 0.01 -0.20 -0.04 0.93 0.27 2kb3A9 LEU 63 HD23 -0.38 -0.02 -0.26 -0.04 0.89 0.19 2kb3A9 ASP 64 H 0.03 0.14 0.13 -0.55 8.40 8.15 2kb3A9 ASP 64 HA 0.08 0.20 0.76 -0.75 4.63 4.91 2kb3A9 ASP 64 HB2 0.02 -0.01 -0.26 -0.04 2.71 2.41 2kb3A9 ASP 64 HB3 0.02 0.02 -0.07 -0.04 2.70 2.63 2kb3A9 GLN 65 H 0.06 -0.05 0.13 -0.55 8.47 8.07 2kb3A9 GLN 65 HA 0.04 0.29 0.93 -0.75 4.36 4.87 2kb3A9 GLN 65 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 2kb3A9 GLN 65 HB3 0.03 0.03 0.03 -0.04 2.02 2.08 2kb3A9 GLN 65 HG2 0.04 -0.15 0.08 -0.04 2.40 2.33 2kb3A9 GLN 65 HG3 0.06 -0.01 -0.37 -0.04 2.39 2.03 2kb3A9 GLN 65 HE21 0.03 -0.04 0.13 -0.04 6.97 7.05 2kb3A9 GLN 65 HE22 0.04 0.37 0.19 -0.04 7.69 8.25 2kb3A9 PRO 66 HA 0.05 0.12 0.42 -0.51 4.44 4.53 2kb3A9 PRO 66 HB2 0.03 0.01 0.06 -0.04 2.28 2.35 2kb3A9 PRO 66 HB3 0.03 0.07 0.17 -0.04 2.02 2.24 2kb3A9 PRO 66 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 2kb3A9 PRO 66 HG3 0.03 0.06 0.12 -0.04 2.03 2.19 2kb3A9 PRO 66 HD2 0.03 0.09 0.23 -0.04 3.68 4.00 2kb3A9 PRO 66 HD3 0.03 0.20 0.26 -0.04 3.65 4.10 2kb3A9 THR 67 H 0.06 0.12 -0.33 -0.55 8.28 7.58 2kb3A9 THR 67 HA 0.09 0.32 0.94 -0.75 4.39 4.99 2kb3A9 THR 67 HB 0.04 -0.03 0.04 -0.04 4.32 4.34 2kb3A9 THR 67 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.03 2kb3A9 THR 68 H 0.16 0.84 0.27 -0.55 8.28 9.00 2kb3A9 THR 68 HA 0.07 0.18 1.02 -0.75 4.39 4.91 2kb3A9 THR 68 HB 0.17 -0.07 0.17 -0.04 4.32 4.54 2kb3A9 THR 68 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 2kb3A9 THR 69 H 0.07 0.22 0.19 -0.55 8.28 8.21 2kb3A9 THR 69 HA 0.08 0.11 0.83 -0.75 4.39 4.65 2kb3A9 THR 69 HB 0.05 0.02 0.19 -0.04 4.32 4.54 2kb3A9 THR 69 HG23 0.05 0.01 -0.17 -0.04 1.22 1.08 2kb3A9 ALA 70 H 0.07 0.71 0.47 -0.55 8.40 9.10 2kb3A9 ALA 70 HA 0.01 0.26 1.06 -0.75 4.34 4.91 2kb3A9 ALA 70 HB3 0.15 -0.01 -0.02 -0.04 1.41 1.49 2kb3A9 GLY 71 H -0.06 0.51 0.32 -0.55 8.43 8.66 2kb3A9 GLY 71 HA2 -0.05 -0.05 0.29 -0.51 4.01 3.69 2kb3A9 GLY 71 HA3 0.01 0.14 0.51 -0.51 4.01 4.16 2kb3A9 ARG 72 H -0.02 0.82 0.24 -0.55 8.46 8.94 2kb3A9 ARG 72 HA -0.29 0.18 1.06 -0.75 4.34 4.53 2kb3A9 ARG 72 HB2 -0.19 0.04 0.04 -0.04 1.90 1.75 2kb3A9 ARG 72 HB3 -0.02 -0.28 0.19 -0.04 1.80 1.64 2kb3A9 ARG 72 HG2 0.12 -0.03 -0.18 -0.04 1.67 1.53 2kb3A9 ARG 72 HG3 -0.42 0.10 0.14 -0.04 1.67 1.45 2kb3A9 ARG 72 HD2 -0.03 -0.21 0.08 -0.04 3.22 3.02 2kb3A9 ARG 72 HD3 0.03 0.09 0.10 -0.04 3.22 3.40 2kb3A9 HIS 73 H 0.58 0.33 0.11 -0.55 8.41 8.88 2kb3A9 HIS 73 HA 0.15 0.09 0.47 -0.75 4.63 4.59 2kb3A9 HIS 73 HB2 0.07 0.30 -0.46 -0.04 3.26 3.13 2kb3A9 HIS 73 HB3 0.08 -0.15 -0.16 -0.04 3.20 2.92 2kb3A9 HIS 73 HD2 0.06 0.01 0.13 -0.04 6.97 7.13 2kb3A9 HIS 73 HE1 0.02 -0.02 0.02 -0.04 7.75 7.73 2kb3A9 PRO 74 HA -0.12 0.13 0.44 -0.51 4.44 4.38 2kb3A9 PRO 74 HB2 -0.13 0.07 -0.01 -0.04 2.28 2.17 2kb3A9 PRO 74 HB3 -0.12 0.03 0.11 -0.04 2.02 2.00 2kb3A9 PRO 74 HG2 -0.38 0.04 0.03 -0.04 2.03 1.68 2kb3A9 PRO 74 HG3 -0.16 0.06 0.06 -0.04 2.03 1.95 2kb3A9 PRO 74 HD2 -0.54 0.11 0.23 -0.04 3.68 3.44 2kb3A9 PRO 74 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 2kb3A9 GLU 75 H -0.15 -0.00 -0.54 -0.55 8.60 7.36 2kb3A9 GLU 75 HA -0.03 0.18 0.55 -0.75 4.29 4.23 2kb3A9 GLU 75 HB2 0.12 0.02 -0.06 -0.04 2.09 2.13 2kb3A9 GLU 75 HB3 0.04 -0.00 0.03 -0.04 1.99 2.01 2kb3A9 GLU 75 HG2 -0.07 0.05 -0.09 -0.04 2.34 2.19 2kb3A9 GLU 75 HG3 -0.29 -0.07 -0.07 -0.04 2.34 1.87 2kb3A9 SER 76 H 0.12 0.25 -0.44 -0.55 8.46 7.85 2kb3A9 SER 76 HA 0.07 -0.01 0.34 -0.75 4.49 4.14 2kb3A9 SER 76 HB2 0.22 0.05 -0.09 -0.04 3.95 4.08 2kb3A9 SER 76 HB3 0.06 0.09 -0.04 -0.04 3.93 3.99 2kb3A9 ASP 77 H 0.03 0.35 0.28 -0.55 8.40 8.52 2kb3A9 ASP 77 HA 0.01 0.15 0.57 -0.75 4.63 4.61 2kb3A9 ASP 77 HB2 0.02 -0.02 0.23 -0.04 2.71 2.90 2kb3A9 ASP 77 HB3 0.01 -0.06 0.18 -0.04 2.70 2.79 2kb3A9 ILE 78 H -0.05 0.26 0.11 -0.55 8.25 8.02 2kb3A9 ILE 78 HA -0.23 0.21 0.96 -0.75 4.18 4.37 2kb3A9 ILE 78 HB -1.03 0.02 -0.05 -0.04 1.89 0.79 2kb3A9 ILE 78 HG12 -0.10 0.05 -0.01 -0.04 1.49 1.38 2kb3A9 ILE 78 HG13 -0.21 -0.07 0.07 -0.04 1.21 0.95 2kb3A9 ILE 78 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 2kb3A9 ILE 78 HD13 -0.18 -0.01 -0.15 -0.04 0.88 0.50 2kb3A9 PHE 79 H -0.12 0.19 0.05 -0.55 8.34 7.91 2kb3A9 PHE 79 HA -0.11 0.26 0.82 -0.75 4.62 4.83 2kb3A9 PHE 79 HB2 -0.04 0.13 -0.07 -0.04 3.15 3.13 2kb3A9 PHE 79 HB3 -0.02 -0.04 0.09 -0.04 3.06 3.05 2kb3A9 PHE 79 HD2 0.02 0.06 -0.06 -0.04 7.28 7.26 2kb3A9 PHE 79 HE2 0.05 -0.10 -0.11 -0.04 7.38 7.18 2kb3A9 PHE 79 HZ 0.05 -0.02 -0.08 -0.04 7.32 7.23 2kb3A9 LEU 80 H -0.46 0.57 0.31 -0.55 8.37 8.25 2kb3A9 LEU 80 HA -0.21 0.10 0.79 -0.75 4.35 4.28 2kb3A9 LEU 80 HB2 -0.49 -0.02 -0.06 -0.04 1.64 1.03 2kb3A9 LEU 80 HB3 -0.95 -0.03 -0.03 -0.04 1.64 0.58 2kb3A9 LEU 80 HG -0.35 0.05 -0.20 -0.04 1.64 1.09 2kb3A9 LEU 80 HD13 -0.49 -0.02 -0.12 -0.04 0.93 0.26 2kb3A9 LEU 80 HD23 -0.17 0.03 -0.14 -0.04 0.89 0.57 2kb3A9 ASP 81 H 0.02 0.16 0.13 -0.55 8.40 8.17 2kb3A9 ASP 81 HA -0.24 0.21 0.97 -0.75 4.63 4.82 2kb3A9 ASP 81 HB2 -0.11 0.04 -0.18 -0.04 2.71 2.42 2kb3A9 ASP 81 HB3 0.09 -0.03 0.01 -0.04 2.70 2.73 2kb3A9 ASP 82 H 0.05 0.39 0.16 -0.55 8.40 8.46 2kb3A9 ASP 82 HA 0.04 0.12 0.54 -0.75 4.63 4.59 2kb3A9 ASP 82 HB2 0.37 0.06 -0.33 -0.04 2.71 2.77 2kb3A9 ASP 82 HB3 0.17 0.02 -0.01 -0.04 2.70 2.83 2kb3A9 VAL 83 H -0.02 0.08 0.16 -0.55 8.24 7.92 2kb3A9 VAL 83 HA -0.01 0.18 0.64 -0.75 4.13 4.19 2kb3A9 VAL 83 HB -0.10 -0.04 0.11 -0.04 2.12 2.05 2kb3A9 VAL 83 HG13 -0.06 0.01 -0.02 -0.04 0.97 0.86 2kb3A9 VAL 83 HG23 -0.04 0.00 0.03 -0.04 0.95 0.90 2kb3A9 THR 84 H -0.02 -0.09 0.01 -0.55 8.28 7.62 2kb3A9 THR 84 HA -0.08 0.13 0.38 -0.75 4.39 4.07 2kb3A9 THR 84 HB -0.28 0.02 0.05 -0.04 4.32 4.06 2kb3A9 THR 84 HG23 0.21 -0.03 -0.09 -0.04 1.22 1.27 2kb3A9 VAL 85 H -0.02 0.18 0.06 -0.55 8.24 7.91 2kb3A9 VAL 85 HA 0.02 0.22 0.94 -0.75 4.13 4.55 2kb3A9 VAL 85 HB -0.01 -0.03 0.19 -0.04 2.12 2.23 2kb3A9 VAL 85 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 2kb3A9 VAL 85 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2kb3A9 SER 86 H 0.00 0.28 -0.09 -0.55 8.46 8.11 2kb3A9 SER 86 HA -0.04 0.19 0.84 -0.75 4.49 4.73 2kb3A9 SER 86 HB2 -0.01 -0.10 0.17 -0.04 3.95 3.97 2kb3A9 SER 86 HB3 -0.03 0.00 -0.00 -0.04 3.93 3.86 2kb3A9 ARG 87 H -0.09 0.27 -0.11 -0.55 8.46 7.98 2kb3A9 ARG 87 HA -0.35 0.18 0.27 -0.75 4.34 3.69 2kb3A9 ARG 87 HB2 -0.48 0.01 0.02 -0.04 1.90 1.42 2kb3A9 ARG 87 HB3 -0.35 0.01 0.08 -0.04 1.80 1.49 2kb3A9 ARG 87 HG2 -0.10 -0.02 0.14 -0.04 1.67 1.65 2kb3A9 ARG 87 HG3 -0.10 0.02 0.08 -0.04 1.67 1.63 2kb3A9 ARG 87 HD2 -0.09 0.09 0.11 -0.04 3.22 3.29 2kb3A9 ARG 87 HD3 -0.10 -0.02 0.07 -0.04 3.22 3.13 2kb3A9 ARG 88 H -0.05 0.17 -0.22 -0.55 8.46 7.81 2kb3A9 ARG 88 HA 0.03 0.09 0.30 -0.75 4.34 4.01 2kb3A9 ARG 88 HB2 0.00 0.05 -0.01 -0.04 1.90 1.91 2kb3A9 ARG 88 HB3 0.02 -0.04 -0.14 -0.04 1.80 1.60 2kb3A9 ARG 88 HG2 0.07 0.03 -0.02 -0.04 1.67 1.71 2kb3A9 ARG 88 HG3 0.05 -0.01 -0.36 -0.04 1.67 1.31 2kb3A9 ARG 88 HD2 0.04 -0.04 -0.10 -0.04 3.22 3.07 2kb3A9 ARG 88 HD3 0.07 0.00 -0.10 -0.04 3.22 3.15 2kb3A9 HIS 89 H 0.08 0.49 0.18 -0.55 8.41 8.62 2kb3A9 HIS 89 HA -0.04 0.30 0.93 -0.75 4.63 5.06 2kb3A9 HIS 89 HB2 -0.03 -0.04 -0.01 -0.04 3.26 3.14 2kb3A9 HIS 89 HB3 -0.05 0.06 0.08 -0.04 3.20 3.25 2kb3A9 HIS 89 HD2 -0.06 -0.02 -0.26 -0.04 6.97 6.59 2kb3A9 HIS 89 HE1 -0.02 0.17 -0.20 -0.04 7.75 7.65 2kb3A9 ALA 90 H -0.02 0.52 0.27 -0.55 8.40 8.62 2kb3A9 ALA 90 HA -0.14 0.08 0.91 -0.75 4.34 4.44 2kb3A9 ALA 90 HB3 -0.39 0.01 -0.23 -0.04 1.41 0.76 2kb3A9 GLU 91 H -0.18 0.85 0.36 -0.55 8.60 9.08 2kb3A9 GLU 91 HA 0.02 0.22 1.01 -0.75 4.29 4.78 2kb3A9 GLU 91 HB2 0.05 0.02 -0.17 -0.04 2.09 1.95 2kb3A9 GLU 91 HB3 0.01 -0.05 -0.08 -0.04 1.99 1.83 2kb3A9 GLU 91 HG2 -0.04 0.03 -0.07 -0.04 2.34 2.21 2kb3A9 GLU 91 HG3 -0.02 -0.01 -0.14 -0.04 2.34 2.12 2kb3A9 PHE 92 H 0.30 0.79 0.33 -0.55 8.34 9.20 2kb3A9 PHE 92 HA 0.01 0.29 0.97 -0.75 4.62 5.13 2kb3A9 PHE 92 HB2 0.07 -0.06 0.18 -0.04 3.15 3.30 2kb3A9 PHE 92 HB3 0.11 0.03 -0.10 -0.04 3.06 3.07 2kb3A9 PHE 92 HD2 -0.02 0.13 -0.12 -0.04 7.28 7.23 2kb3A9 PHE 92 HE2 -0.07 -0.01 -0.19 -0.04 7.38 7.07 2kb3A9 PHE 92 HZ -0.00 -0.03 -0.20 -0.04 7.32 7.05 2kb3A9 ARG 93 H 0.09 0.78 0.41 -0.55 8.46 9.19 2kb3A9 ARG 93 HA 0.10 0.30 1.23 -0.75 4.34 5.23 2kb3A9 ARG 93 HB2 0.03 -0.06 0.01 -0.04 1.90 1.83 2kb3A9 ARG 93 HB3 0.03 -0.06 0.11 -0.04 1.80 1.84 2kb3A9 ARG 93 HG2 0.03 0.09 -0.09 -0.04 1.67 1.67 2kb3A9 ARG 93 HG3 0.04 0.04 0.11 -0.04 1.67 1.82 2kb3A9 ARG 93 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2kb3A9 ARG 93 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2kb3A9 ILE 94 H 0.09 0.80 0.33 -0.55 8.25 8.92 2kb3A9 ILE 94 HA 0.04 0.33 1.05 -0.75 4.18 4.84 2kb3A9 ILE 94 HB 0.08 -0.03 -0.04 -0.04 1.89 1.86 2kb3A9 ILE 94 HG12 0.48 -0.05 -0.37 -0.04 1.49 1.51 2kb3A9 ILE 94 HG13 0.22 0.05 -0.31 -0.04 1.21 1.13 2kb3A9 ILE 94 HG23 -0.10 -0.02 -0.34 -0.04 0.93 0.42 2kb3A9 ILE 94 HD13 0.31 0.00 -0.32 -0.04 0.88 0.83 2kb3A9 ASN 95 H -0.08 0.78 0.22 -0.55 8.53 8.91 2kb3A9 ASN 95 HA -0.03 0.10 0.69 -0.75 4.76 4.76 2kb3A9 ASN 95 HB2 -0.01 0.06 -0.05 -0.04 2.88 2.83 2kb3A9 ASN 95 HB3 -0.03 0.02 0.08 -0.04 2.79 2.81 2kb3A9 ASN 95 HD21 -0.01 0.05 0.07 -0.04 7.03 7.10 2kb3A9 ASN 95 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68 2kb3A9 GLU 96 H -0.04 0.19 0.09 -0.55 8.60 8.30 2kb3A9 GLU 96 HA -0.04 0.06 0.31 -0.75 4.29 3.86 2kb3A9 GLU 96 HB2 -0.05 0.13 -0.10 -0.04 2.09 2.03 2kb3A9 GLU 96 HB3 -0.04 0.04 0.21 -0.04 1.99 2.16 2kb3A9 GLU 96 HG2 -0.02 0.03 0.05 -0.04 2.34 2.35 2kb3A9 GLU 96 HG3 -0.03 -0.07 -0.08 -0.04 2.34 2.12 2kb3A9 GLY 97 H -0.13 0.04 -0.29 -0.55 8.43 7.51 2kb3A9 GLY 97 HA2 -0.25 0.15 0.27 -0.51 4.01 3.67 2kb3A9 GLY 97 HA3 -0.16 0.15 0.55 -0.51 4.01 4.05 2kb3A9 GLU 98 H -0.23 0.42 -0.51 -0.55 8.60 7.73 2kb3A9 GLU 98 HA -0.41 0.20 1.01 -0.75 4.29 4.33 2kb3A9 GLU 98 HB2 -0.10 0.06 0.08 -0.04 2.09 2.08 2kb3A9 GLU 98 HB3 -0.07 -0.03 -0.03 -0.04 1.99 1.82 2kb3A9 GLU 98 HG2 -0.09 0.05 -0.16 -0.04 2.34 2.09 2kb3A9 GLU 98 HG3 -0.09 0.11 -0.10 -0.04 2.34 2.22 2kb3A9 PHE 99 H -0.04 0.27 0.14 -0.55 8.34 8.16 2kb3A9 PHE 99 HA 0.09 0.23 0.67 -0.75 4.62 4.86 2kb3A9 PHE 99 HB2 0.07 -0.00 0.04 -0.04 3.15 3.22 2kb3A9 PHE 99 HB3 0.24 -0.02 -0.13 -0.04 3.06 3.10 2kb3A9 PHE 99 HD2 0.21 0.05 -0.12 -0.04 7.28 7.38 2kb3A9 PHE 99 HE2 0.10 0.02 -0.10 -0.04 7.38 7.36 2kb3A9 PHE 99 HZ 0.05 -0.08 -0.55 -0.04 7.32 6.70 2kb3A9 GLU 100 H 0.12 0.87 0.39 -0.55 8.60 9.44 2kb3A9 GLU 100 HA -0.01 0.11 1.21 -0.75 4.29 4.86 2kb3A9 GLU 100 HB2 -0.03 -0.03 -0.08 -0.04 2.09 1.91 2kb3A9 GLU 100 HB3 -0.00 0.01 -0.10 -0.04 1.99 1.85 2kb3A9 GLU 100 HG2 0.02 0.29 0.15 -0.04 2.34 2.76 2kb3A9 GLU 100 HG3 -0.01 -0.09 -0.04 -0.04 2.34 2.16 2kb3A9 VAL 101 H -0.11 0.79 0.32 -0.55 8.24 8.69 2kb3A9 VAL 101 HA -0.35 0.26 1.04 -0.75 4.13 4.33 2kb3A9 VAL 101 HB -0.25 -0.04 0.10 -0.04 2.12 1.89 2kb3A9 VAL 101 HG13 -0.64 -0.01 -0.26 -0.04 0.97 0.01 2kb3A9 VAL 101 HG23 -0.32 0.01 -0.14 -0.04 0.95 0.46 2kb3A9 VAL 102 H -0.21 0.83 0.39 -0.55 8.24 8.69 2kb3A9 VAL 102 HA -0.12 0.19 1.16 -0.75 4.13 4.60 2kb3A9 VAL 102 HB -0.07 -0.01 0.10 -0.04 2.12 2.09 2kb3A9 VAL 102 HG13 -0.05 0.06 0.01 -0.04 0.97 0.95 2kb3A9 VAL 102 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.68 2kb3A9 ASP 103 H -0.11 0.78 0.40 -0.55 8.40 8.92 2kb3A9 ASP 103 HA -0.14 0.09 0.84 -0.75 4.63 4.66 2kb3A9 ASP 103 HB2 -0.06 -0.02 0.21 -0.04 2.71 2.80 2kb3A9 ASP 103 HB3 -0.11 0.12 0.28 -0.04 2.70 2.96 2kb3A9 VAL 104 H -0.03 0.73 0.19 -0.55 8.24 8.58 2kb3A9 VAL 104 HA -0.02 0.15 0.58 -0.75 4.13 4.09 2kb3A9 VAL 104 HB -0.00 0.02 0.09 -0.04 2.12 2.18 2kb3A9 VAL 104 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 2kb3A9 VAL 104 HG23 -0.01 -0.02 -0.46 -0.04 0.95 0.43 2kb3A9 GLY 105 H 0.02 -0.03 0.10 -0.55 8.43 7.97 2kb3A9 GLY 105 HA2 0.01 0.03 0.45 -0.51 4.01 3.98 2kb3A9 GLY 105 HA3 0.02 0.45 0.71 -0.51 4.01 4.68 2kb3A9 SER 106 H 0.02 0.17 0.20 -0.55 8.46 8.31 2kb3A9 SER 106 HA 0.23 0.09 0.43 -0.75 4.49 4.49 2kb3A9 SER 106 HB2 -0.02 0.02 0.26 -0.04 3.95 4.16 2kb3A9 SER 106 HB3 -0.02 0.06 0.14 -0.04 3.93 4.07 2kb3A9 LEU 107 H -0.01 0.16 -1.25 -0.55 8.37 6.72 2kb3A9 LEU 107 HA -0.03 0.06 0.30 -0.75 4.35 3.94 2kb3A9 LEU 107 HB2 -0.04 0.09 0.00 -0.04 1.64 1.65 2kb3A9 LEU 107 HB3 -0.02 0.03 0.08 -0.04 1.64 1.69 2kb3A9 LEU 107 HG -0.01 -0.13 -0.02 -0.04 1.64 1.43 2kb3A9 LEU 107 HD13 -0.01 0.02 0.09 -0.04 0.93 0.98 2kb3A9 LEU 107 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2kb3A9 ASN 108 H -0.26 0.19 -0.33 -0.55 8.53 7.59 2kb3A9 ASN 108 HA -0.05 0.22 0.58 -0.75 4.76 4.76 2kb3A9 ASN 108 HB2 -1.36 -0.01 -0.04 -0.04 2.88 1.43 2kb3A9 ASN 108 HB3 -0.26 -0.05 0.02 -0.04 2.79 2.46 2kb3A9 ASN 108 HD21 -0.38 0.24 0.09 -0.04 7.03 6.94 2kb3A9 ASN 108 HD22 -0.12 -0.05 -0.02 -0.04 7.74 7.51 2kb3A9 GLY 109 H -0.09 0.27 -0.42 -0.55 8.43 7.65 2kb3A9 GLY 109 HA2 -0.11 0.07 0.36 -0.51 4.01 3.81 2kb3A9 GLY 109 HA3 -0.04 0.18 0.84 -0.51 4.01 4.48 2kb3A9 THR 110 H -0.07 0.19 0.22 -0.55 8.28 8.06 2kb3A9 THR 110 HA 0.01 0.17 0.80 -0.75 4.39 4.62 2kb3A9 THR 110 HB -0.16 0.18 0.22 -0.04 4.32 4.52 2kb3A9 THR 110 HG23 -0.26 -0.01 -0.19 -0.04 1.22 0.72 2kb3A9 TYR 111 H 0.07 0.57 0.28 -0.55 8.29 8.66 2kb3A9 TYR 111 HA -0.03 0.31 0.74 -0.75 4.56 4.83 2kb3A9 TYR 111 HB2 -0.01 0.02 -0.07 -0.04 3.06 2.95 2kb3A9 TYR 111 HB3 -0.01 -0.13 -0.26 -0.04 2.98 2.54 2kb3A9 TYR 111 HD2 -0.03 0.05 -0.60 -0.04 7.15 6.53 2kb3A9 TYR 111 HE2 -0.05 0.03 -0.11 -0.04 6.85 6.68 2kb3A9 VAL 112 H 0.07 0.94 0.19 -0.55 8.24 8.88 2kb3A9 VAL 112 HA 0.04 0.22 1.04 -0.75 4.13 4.67 2kb3A9 VAL 112 HB -0.02 0.05 0.09 -0.04 2.12 2.20 2kb3A9 VAL 112 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.78 2kb3A9 VAL 112 HG23 -0.07 -0.02 -0.24 -0.04 0.95 0.58 2kb3A9 ASN 113 H 0.05 0.79 0.26 -0.55 8.53 9.08 2kb3A9 ASN 113 HA 0.03 0.04 0.34 -0.75 4.76 4.42 2kb3A9 ASN 113 HB2 0.02 0.15 -0.04 -0.04 2.88 2.98 2kb3A9 ASN 113 HB3 0.02 0.04 0.23 -0.04 2.79 3.04 2kb3A9 ASN 113 HD21 0.02 0.06 -0.05 -0.04 7.03 7.01 2kb3A9 ASN 113 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 2kb3A9 ARG 114 H 0.06 0.05 -0.37 -0.55 8.46 7.65 2kb3A9 ARG 114 HA -0.02 -0.04 0.11 -0.75 4.34 3.64 2kb3A9 ARG 114 HB2 -0.00 0.24 -0.01 -0.04 1.90 2.09 2kb3A9 ARG 114 HB3 -0.05 -0.03 0.15 -0.04 1.80 1.82 2kb3A9 ARG 114 HG2 -0.09 -0.05 -0.03 -0.04 1.67 1.46 2kb3A9 ARG 114 HG3 -0.02 -0.07 -0.21 -0.04 1.67 1.33 2kb3A9 ARG 114 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2kb3A9 ARG 114 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.10 2kb3A9 GLU 115 H 0.10 0.39 -0.59 -0.55 8.60 7.96 2kb3A9 GLU 115 HA 0.16 0.23 0.99 -0.75 4.29 4.91 2kb3A9 GLU 115 HB2 0.04 0.10 0.08 -0.04 2.09 2.27 2kb3A9 GLU 115 HB3 0.03 0.04 0.00 -0.04 1.99 2.02 2kb3A9 GLU 115 HG2 0.04 0.06 -0.18 -0.04 2.34 2.22 2kb3A9 GLU 115 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.28 2kb3A9 PRO 116 HA -0.44 0.37 0.72 -0.51 4.44 4.58 2kb3A9 PRO 116 HB2 -0.21 0.00 0.04 -0.04 2.28 2.06 2kb3A9 PRO 116 HB3 -0.57 0.01 0.10 -0.04 2.02 1.52 2kb3A9 PRO 116 HG2 -0.03 0.01 0.14 -0.04 2.03 2.11 2kb3A9 PRO 116 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 2kb3A9 PRO 116 HD2 0.06 0.09 0.25 -0.04 3.68 4.03 2kb3A9 PRO 116 HD3 0.24 0.19 0.22 -0.04 3.65 4.27 2kb3A9 ARG 117 H -0.19 0.37 0.21 -0.55 8.46 8.29 2kb3A9 ARG 117 HA -0.08 0.15 0.58 -0.75 4.34 4.23 2kb3A9 ARG 117 HB2 -0.09 -0.02 -0.19 -0.04 1.90 1.56 2kb3A9 ARG 117 HB3 -0.07 -0.19 0.15 -0.04 1.80 1.65 2kb3A9 ARG 117 HG2 -0.04 0.09 0.03 -0.04 1.67 1.70 2kb3A9 ARG 117 HG3 -0.05 0.03 -0.52 -0.04 1.67 1.09 2kb3A9 ARG 117 HD2 -0.05 -0.07 -0.10 -0.04 3.22 2.96 2kb3A9 ARG 117 HD3 -0.04 0.08 0.09 -0.04 3.22 3.31 2kb3A9 ASN 118 H -0.07 0.11 0.22 -0.55 8.53 8.24 2kb3A9 ASN 118 HA -0.09 0.13 0.92 -0.75 4.76 4.97 2kb3A9 ASN 118 HB2 -0.06 0.03 0.13 -0.04 2.88 2.94 2kb3A9 ASN 118 HB3 -0.06 0.01 0.09 -0.04 2.79 2.79 2kb3A9 ASN 118 HD21 -0.05 -0.05 0.10 -0.04 7.03 6.99 2kb3A9 ASN 118 HD22 -0.04 0.00 0.02 -0.04 7.74 7.68 2kb3A9 ALA 119 H -0.07 0.09 0.25 -0.55 8.40 8.12 2kb3A9 ALA 119 HA -0.10 0.38 0.98 -0.75 4.34 4.85 2kb3A9 ALA 119 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2kb3A9 GLN 120 H -0.10 0.77 0.26 -0.55 8.47 8.85 2kb3A9 GLN 120 HA -0.05 0.12 0.68 -0.75 4.36 4.34 2kb3A9 GLN 120 HB2 -0.08 -0.03 -0.39 -0.04 2.15 1.61 2kb3A9 GLN 120 HB3 -0.11 -0.05 -0.03 -0.04 2.02 1.79 2kb3A9 GLN 120 HG2 -0.04 0.05 0.04 -0.04 2.40 2.41 2kb3A9 GLN 120 HG3 -0.05 -0.01 -0.09 -0.04 2.39 2.19 2kb3A9 GLN 120 HE21 -0.02 0.05 -0.06 -0.04 6.97 6.90 2kb3A9 GLN 120 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2kb3A9 VAL 121 H -0.04 0.18 0.10 -0.55 8.24 7.93 2kb3A9 VAL 121 HA -0.02 0.06 0.92 -0.75 4.13 4.34 2kb3A9 VAL 121 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 2kb3A9 VAL 121 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 2kb3A9 VAL 121 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 2kb3A9 MET 122 H -0.01 0.75 0.42 -0.55 8.47 9.08 2kb3A9 MET 122 HA -0.07 0.06 0.38 -0.75 4.52 4.14 2kb3A9 MET 122 HB2 -0.24 -0.01 -0.10 -0.04 2.15 1.75 2kb3A9 MET 122 HB3 -0.46 0.01 -0.03 -0.04 2.03 1.51 2kb3A9 MET 122 HG2 -0.79 0.04 -0.27 -0.04 2.63 1.57 2kb3A9 MET 122 HG3 -0.19 -0.04 -0.02 -0.04 2.56 2.27 2kb3A9 MET 122 HE3 -0.12 -0.01 -0.19 -0.04 2.10 1.75 2kb3A9 GLN 123 H 0.01 0.15 0.18 -0.55 8.47 8.26 2kb3A9 GLN 123 HA 0.18 0.19 0.83 -0.75 4.36 4.81 2kb3A9 GLN 123 HB2 0.06 -0.00 0.02 -0.04 2.15 2.18 2kb3A9 GLN 123 HB3 0.09 0.03 0.08 -0.04 2.02 2.17 2kb3A9 GLN 123 HG2 0.07 0.04 -0.07 -0.04 2.40 2.40 2kb3A9 GLN 123 HG3 0.04 0.04 -0.19 -0.04 2.39 2.24 2kb3A9 GLN 123 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 2kb3A9 GLN 123 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 2kb3A9 THR 124 H 0.17 0.16 0.09 -0.55 8.28 8.16 2kb3A9 THR 124 HA 0.25 0.14 0.45 -0.75 4.39 4.48 2kb3A9 THR 124 HB 0.11 0.04 0.09 -0.04 4.32 4.52 2kb3A9 THR 124 HG23 0.07 -0.02 -0.14 -0.04 1.22 1.10 2kb3A9 GLY 125 H 0.13 0.85 0.51 -0.55 8.43 9.37 2kb3A9 GLY 125 HA2 0.06 -0.03 0.35 -0.51 4.01 3.88 2kb3A9 GLY 125 HA3 0.06 0.16 0.72 -0.51 4.01 4.43 2kb3A9 ASP 126 H 0.14 0.33 0.01 -0.55 8.40 8.33 2kb3A9 ASP 126 HA 0.05 0.13 0.84 -0.75 4.63 4.89 2kb3A9 ASP 126 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 2kb3A9 ASP 126 HB3 0.00 -0.04 -0.05 -0.04 2.70 2.57 2kb3A9 GLU 127 H 0.05 0.17 0.22 -0.55 8.60 8.49 2kb3A9 GLU 127 HA 0.09 0.29 1.30 -0.75 4.29 5.22 2kb3A9 GLU 127 HB2 0.05 -0.09 0.14 -0.04 2.09 2.14 2kb3A9 GLU 127 HB3 0.06 0.04 0.00 -0.04 1.99 2.05 2kb3A9 GLU 127 HG2 0.06 -0.01 -0.06 -0.04 2.34 2.29 2kb3A9 GLU 127 HG3 0.05 0.08 -0.22 -0.04 2.34 2.21 2kb3A9 ILE 128 H 0.10 0.76 0.34 -0.55 8.25 8.91 2kb3A9 ILE 128 HA 0.04 0.16 0.79 -0.75 4.18 4.42 2kb3A9 ILE 128 HB 0.12 -0.07 -0.03 -0.04 1.89 1.87 2kb3A9 ILE 128 HG12 0.05 0.02 -0.24 -0.04 1.49 1.28 2kb3A9 ILE 128 HG13 0.15 0.04 -0.12 -0.04 1.21 1.23 2kb3A9 ILE 128 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 2kb3A9 ILE 128 HD13 0.34 -0.00 -0.19 -0.04 0.88 0.98 2kb3A9 GLN 129 H 0.08 0.86 0.36 -0.55 8.47 9.22 2kb3A9 GLN 129 HA 0.13 0.43 1.07 -0.75 4.36 5.23 2kb3A9 GLN 129 HB2 0.16 -0.07 0.08 -0.04 2.15 2.27 2kb3A9 GLN 129 HB3 0.09 0.04 -0.15 -0.04 2.02 1.96 2kb3A9 GLN 129 HG2 0.06 0.14 -0.08 -0.04 2.40 2.48 2kb3A9 GLN 129 HG3 0.07 -0.12 -0.46 -0.04 2.39 1.84 2kb3A9 GLN 129 HE21 -0.01 0.09 -0.21 -0.04 6.97 6.80 2kb3A9 GLN 129 HE22 -0.07 -0.02 -0.12 -0.04 7.69 7.44 2kb3A9 ILE 130 H 0.21 0.37 -0.02 -0.55 8.25 8.25 2kb3A9 ILE 130 HA 0.27 0.20 0.83 -0.75 4.18 4.73 2kb3A9 ILE 130 HB 0.07 -0.05 0.11 -0.04 1.89 1.98 2kb3A9 ILE 130 HG12 0.05 -0.02 -0.36 -0.04 1.49 1.12 2kb3A9 ILE 130 HG13 -0.04 0.01 -0.17 -0.04 1.21 0.97 2kb3A9 ILE 130 HG23 0.25 -0.00 -0.15 -0.04 0.93 0.99 2kb3A9 ILE 130 HD13 -0.14 0.03 -0.22 -0.04 0.88 0.50 2kb3A9 GLY 131 H 0.17 0.54 -0.03 -0.55 8.43 8.56 2kb3A9 GLY 131 HA2 -0.43 0.40 0.49 -0.51 4.01 3.96 2kb3A9 GLY 131 HA3 0.02 -0.06 0.49 -0.51 4.01 3.95 2kb3A9 LYS 132 H 0.23 0.35 0.45 -0.55 8.42 8.89 2kb3A9 LYS 132 HA 0.00 0.13 0.54 -0.75 4.32 4.23 2kb3A9 LYS 132 HB2 0.03 -0.03 0.15 -0.04 1.87 1.98 2kb3A9 LYS 132 HB3 0.12 0.05 -0.04 -0.04 1.79 1.89 2kb3A9 LYS 132 HG2 0.28 -0.04 0.01 -0.04 1.46 1.67 2kb3A9 LYS 132 HG3 -0.08 0.02 -0.09 -0.04 1.46 1.26 2kb3A9 LYS 132 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 2kb3A9 LYS 132 HD3 0.32 0.02 -0.02 -0.04 1.68 1.95 2kb3A9 LYS 132 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2kb3A9 LYS 132 HE3 0.05 -0.06 0.02 -0.04 2.99 2.97 2kb3A9 PHE 133 H 0.35 0.48 0.16 -0.55 8.34 8.78 2kb3A9 PHE 133 HA 0.05 0.22 0.61 -0.75 4.62 4.75 2kb3A9 PHE 133 HB2 0.07 -0.10 0.18 -0.04 3.15 3.26 2kb3A9 PHE 133 HB3 0.07 0.04 -0.01 -0.04 3.06 3.12 2kb3A9 PHE 133 HD2 0.07 0.19 0.13 -0.04 7.28 7.64 2kb3A9 PHE 133 HE2 0.04 -0.10 -0.02 -0.04 7.38 7.25 2kb3A9 PHE 133 HZ -0.02 0.21 -0.29 -0.04 7.32 7.18 2kb3A9 ARG 134 H 0.18 0.53 0.34 -0.55 8.46 8.96 2kb3A9 ARG 134 HA 0.11 0.27 0.98 -0.75 4.34 4.95 2kb3A9 ARG 134 HB2 0.05 0.06 -0.08 -0.04 1.90 1.88 2kb3A9 ARG 134 HB3 0.07 -0.11 0.17 -0.04 1.80 1.89 2kb3A9 ARG 134 HG2 0.04 0.04 -0.09 -0.04 1.67 1.61 2kb3A9 ARG 134 HG3 0.06 -0.01 -0.23 -0.04 1.67 1.45 2kb3A9 ARG 134 HD2 0.06 0.04 -0.11 -0.04 3.22 3.17 2kb3A9 ARG 134 HD3 0.03 -0.01 -0.12 -0.04 3.22 3.08 2kb3A9 LEU 135 H 0.12 0.82 0.33 -0.55 8.37 9.09 2kb3A9 LEU 135 HA 0.11 0.17 1.15 -0.75 4.35 5.03 2kb3A9 LEU 135 HB2 0.14 -0.06 0.01 -0.04 1.64 1.69 2kb3A9 LEU 135 HB3 0.13 0.04 -0.17 -0.04 1.64 1.60 2kb3A9 LEU 135 HG 0.15 0.01 -0.21 -0.04 1.64 1.54 2kb3A9 LEU 135 HD13 0.11 -0.04 -0.33 -0.04 0.93 0.63 2kb3A9 LEU 135 HD23 0.09 0.00 -0.21 -0.04 0.89 0.73 2kb3A9 VAL 136 H 0.07 0.85 0.36 -0.55 8.24 8.98 2kb3A9 VAL 136 HA 0.10 0.19 1.08 -0.75 4.13 4.74 2kb3A9 VAL 136 HB 0.03 -0.02 0.15 -0.04 2.12 2.23 2kb3A9 VAL 136 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 2kb3A9 VAL 136 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 2kb3A9 PHE 137 H 0.20 0.76 0.33 -0.55 8.34 9.08 2kb3A9 PHE 137 HA -0.05 0.12 0.88 -0.75 4.62 4.82 2kb3A9 PHE 137 HB2 0.03 -0.07 -0.06 -0.04 3.15 3.02 2kb3A9 PHE 137 HB3 0.01 0.07 0.15 -0.04 3.06 3.26 2kb3A9 PHE 137 HD2 -0.06 -0.05 -0.36 -0.04 7.28 6.76 2kb3A9 PHE 137 HE2 -0.28 0.00 -0.29 -0.04 7.38 6.77 2kb3A9 PHE 137 HZ -0.98 0.02 -0.20 -0.04 7.32 6.12 2kb3A9 LEU 138 H -0.47 0.84 0.44 -0.55 8.37 8.63 2kb3A9 LEU 138 HA -0.05 -0.04 0.90 -0.75 4.35 4.41 2kb3A9 LEU 138 HB2 -0.14 0.07 0.02 -0.04 1.64 1.55 2kb3A9 LEU 138 HB3 -0.08 0.01 0.15 -0.04 1.64 1.68 2kb3A9 LEU 138 HG -0.01 0.01 -0.08 -0.04 1.64 1.52 2kb3A9 LEU 138 HD13 -0.04 -0.03 -0.32 -0.04 0.93 0.50 2kb3A9 LEU 138 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2kb3A9 ALA 139 H -0.06 0.05 0.21 -0.55 8.40 8.05 2kb3A9 ALA 139 HA -0.29 0.12 1.04 -0.75 4.34 4.47 2kb3A9 ALA 139 HB3 0.08 0.01 0.18 -0.04 1.41 1.64 2kb3A9 GLY 140 H -0.10 0.61 0.30 -0.55 8.43 8.70 2kb3A9 GLY 140 HA2 -0.08 0.20 0.70 -0.51 4.01 4.32 2kb3A9 GLY 140 HA3 -0.09 0.01 0.15 -0.51 4.01 3.58 2kb3A9 PRO 141 HA -0.00 -0.00 0.61 -0.51 4.44 4.53 2kb3A9 PRO 141 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.21 2kb3A9 PRO 141 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 2kb3A9 PRO 141 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2kb3A9 PRO 141 HG3 -0.00 -0.01 -0.03 -0.04 2.03 1.94 2kb3A9 PRO 141 HD2 -0.03 0.10 0.25 -0.04 3.68 3.95 2kb3A9 PRO 141 HD3 -0.03 0.46 0.30 -0.04 3.65 4.34 2kb3A9 ALA 142 H -0.00 0.11 -0.11 -0.55 8.40 7.85 2kb3A9 ALA 142 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 2kb3A9 ALA 142 HB3 -0.01 0.07 0.03 -0.04 1.41 1.46 2kb3A9 GLU 143 H -0.00 0.09 0.00 -0.55 8.60 8.14 2kb3A9 GLU 143 HA 0.00 0.33 0.82 -0.75 4.29 4.68 2kb3A9 GLU 143 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 2kb3A9 GLU 143 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 2kb3A9 GLU 143 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2kb3A9 GLU 143 HG3 0.00 0.06 0.00 -0.04 2.34 2.37