============================================================================= 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 -1.483 17.046 3.664 -99.200 -91.000 PHE 60 1.000 3.368 -0.228 -6.381 -99.200 -91.000 HIS 72 0.900 13.935 12.581 -1.293 -99.200 -91.000 PHE 78 1.000 7.941 9.585 -6.221 -99.200 -91.000 HIS 88 0.900 3.025 9.917 5.556 -99.200 -91.000 PHE 91 1.000 3.035 -0.238 3.584 -99.200 -91.000 PHE 98 1.000 1.739 -9.479 4.907 -99.200 -91.000 TYR 110 0.840 -5.195 10.711 8.641 -99.200 -91.000 PHE 132 1.000 -1.580 10.102 -2.541 -99.200 -91.000 PHE 136 1.000 -2.100 -5.838 3.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb3A17 MET 1 HA 0.00 -0.01 0.10 -0.75 4.52 3.85 2kb3A17 MET 1 HB2 0.00 -0.01 0.11 -0.04 2.15 2.21 2kb3A17 MET 1 HB3 0.00 -0.01 0.06 -0.04 2.03 2.04 2kb3A17 MET 1 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 2kb3A17 MET 1 HG3 0.00 -0.02 -0.08 -0.04 2.56 2.43 2kb3A17 MET 1 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09 2kb3A17 SER 2 H 0.00 0.16 0.09 -0.55 8.46 8.17 2kb3A17 SER 2 HA 0.01 -0.04 0.34 -0.75 4.49 4.04 2kb3A17 SER 2 HB2 0.00 -0.02 0.14 -0.04 3.95 4.04 2kb3A17 SER 2 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2kb3A17 ASP 3 H 0.01 0.05 0.19 -0.55 8.40 8.10 2kb3A17 ASP 3 HA 0.01 0.18 0.66 -0.75 4.63 4.71 2kb3A17 ASP 3 HB2 0.01 -0.12 0.16 -0.04 2.71 2.72 2kb3A17 ASP 3 HB3 0.01 0.09 0.11 -0.04 2.70 2.86 2kb3A17 ASN 4 H 0.01 0.12 0.09 -0.55 8.53 8.20 2kb3A17 ASN 4 HA 0.01 0.11 0.38 -0.75 4.76 4.50 2kb3A17 ASN 4 HB2 0.01 -0.02 0.17 -0.04 2.88 3.00 2kb3A17 ASN 4 HB3 0.01 -0.00 -0.05 -0.04 2.79 2.70 2kb3A17 ASN 4 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2kb3A17 ASN 4 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 2kb3A17 ASN 5 H 0.01 0.33 0.22 -0.55 8.53 8.54 2kb3A17 ASN 5 HA 0.01 0.11 0.92 -0.75 4.76 5.05 2kb3A17 ASN 5 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 2kb3A17 ASN 5 HB3 0.01 -0.01 0.22 -0.04 2.79 2.96 2kb3A17 ASN 5 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 2kb3A17 ASN 5 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.62 2kb3A17 GLY 6 H 0.01 0.19 -0.05 -0.55 8.43 8.03 2kb3A17 GLY 6 HA2 0.01 0.19 0.69 -0.51 4.01 4.39 2kb3A17 GLY 6 HA3 0.01 0.00 0.23 -0.51 4.01 3.74 2kb3A17 THR 7 H 0.01 0.19 0.08 -0.55 8.28 8.01 2kb3A17 THR 7 HA 0.01 0.23 0.91 -0.75 4.39 4.78 2kb3A17 THR 7 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 2kb3A17 THR 7 HG23 0.00 0.05 -0.02 -0.04 1.22 1.22 2kb3A17 PRO 8 HA 0.03 0.01 0.42 -0.51 4.44 4.39 2kb3A17 PRO 8 HB2 0.00 0.03 -0.14 -0.04 2.28 2.13 2kb3A17 PRO 8 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 2kb3A17 PRO 8 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2kb3A17 PRO 8 HG3 0.03 0.04 -0.02 -0.04 2.03 2.04 2kb3A17 PRO 8 HD2 0.00 0.10 0.15 -0.04 3.68 3.89 2kb3A17 PRO 8 HD3 0.01 0.22 0.04 -0.04 3.65 3.89 2kb3A17 GLU 9 H 0.04 0.06 0.12 -0.55 8.60 8.27 2kb3A17 GLU 9 HA 0.02 0.17 0.38 -0.75 4.29 4.10 2kb3A17 GLU 9 HB2 0.03 -0.07 0.12 -0.04 2.09 2.13 2kb3A17 GLU 9 HB3 0.02 0.06 -0.05 -0.04 1.99 1.99 2kb3A17 GLU 9 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 2kb3A17 GLU 9 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 2kb3A17 PRO 10 HA 0.00 0.03 0.36 -0.51 4.44 4.32 2kb3A17 PRO 10 HB2 0.00 -0.03 0.18 -0.04 2.28 2.40 2kb3A17 PRO 10 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2kb3A17 PRO 10 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2kb3A17 PRO 10 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 2kb3A17 PRO 10 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 2kb3A17 PRO 10 HD3 0.01 0.34 0.29 -0.04 3.65 4.24 2kb3A17 GLN 11 H 0.00 0.15 0.30 -0.55 8.47 8.38 2kb3A17 GLN 11 HA 0.01 0.17 0.83 -0.75 4.36 4.62 2kb3A17 GLN 11 HB2 0.02 -0.04 -0.05 -0.04 2.15 2.03 2kb3A17 GLN 11 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 2kb3A17 GLN 11 HG2 0.04 0.28 0.03 -0.04 2.40 2.71 2kb3A17 GLN 11 HG3 0.06 -0.06 0.00 -0.04 2.39 2.36 2kb3A17 GLN 11 HE21 0.02 0.09 -0.72 -0.04 6.97 6.32 2kb3A17 GLN 11 HE22 0.02 -0.04 -0.14 -0.04 7.69 7.48 2kb3A17 VAL 12 H 0.01 0.17 0.12 -0.55 8.24 7.99 2kb3A17 VAL 12 HA 0.00 0.24 1.11 -0.75 4.13 4.73 2kb3A17 VAL 12 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 2kb3A17 VAL 12 HG13 0.00 0.00 -0.09 -0.04 0.97 0.85 2kb3A17 VAL 12 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2kb3A17 GLU 13 H -0.00 0.45 0.19 -0.55 8.60 8.70 2kb3A17 GLU 13 HA 0.01 0.09 0.60 -0.75 4.29 4.24 2kb3A17 GLU 13 HB2 0.01 0.05 -0.38 -0.04 2.09 1.72 2kb3A17 GLU 13 HB3 -0.02 0.01 -0.08 -0.04 1.99 1.86 2kb3A17 GLU 13 HG2 0.02 0.03 0.10 -0.04 2.34 2.46 2kb3A17 GLU 13 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 2kb3A17 THR 14 H 0.01 0.24 0.11 -0.55 8.28 8.08 2kb3A17 THR 14 HA 0.00 0.32 0.92 -0.75 4.39 4.88 2kb3A17 THR 14 HB 0.01 0.00 0.08 -0.04 4.32 4.37 2kb3A17 THR 14 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 2kb3A17 SER 16 H 0.06 0.02 0.08 -0.55 8.46 8.07 2kb3A17 SER 16 HA 0.05 -0.06 0.17 -0.75 4.49 3.88 2kb3A17 SER 16 HB2 0.13 -0.08 -0.03 -0.04 3.95 3.92 2kb3A17 SER 16 HB3 0.09 0.05 -0.10 -0.04 3.93 3.92 2kb3A17 VAL 17 H 0.04 0.15 0.08 -0.55 8.24 7.96 2kb3A17 VAL 17 HA -0.04 0.44 0.91 -0.75 4.13 4.69 2kb3A17 VAL 17 HB 0.00 -0.06 0.18 -0.04 2.12 2.20 2kb3A17 VAL 17 HG13 -0.06 0.04 -0.08 -0.04 0.97 0.84 2kb3A17 VAL 17 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.93 2kb3A17 PHE 18 H -0.24 0.29 0.09 -0.55 8.34 7.92 2kb3A17 PHE 18 HA 0.01 0.23 1.17 -0.75 4.62 5.27 2kb3A17 PHE 18 HB2 0.01 -0.00 -0.05 -0.04 3.15 3.07 2kb3A17 PHE 18 HB3 0.01 -0.00 -0.12 -0.04 3.06 2.91 2kb3A17 PHE 18 HD2 0.01 0.01 -0.13 -0.04 7.28 7.12 2kb3A17 PHE 18 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 2kb3A17 PHE 18 HZ -0.08 -0.15 0.06 -0.04 7.32 7.10 2kb3A17 ARG 19 H 0.12 0.21 0.07 -0.55 8.46 8.32 2kb3A17 ARG 19 HA 0.03 0.22 1.07 -0.75 4.34 4.91 2kb3A17 ARG 19 HB2 0.03 0.03 0.04 -0.04 1.90 1.96 2kb3A17 ARG 19 HB3 0.02 0.05 -0.03 -0.04 1.80 1.79 2kb3A17 ARG 19 HG2 0.05 0.00 0.12 -0.04 1.67 1.80 2kb3A17 ARG 19 HG3 0.04 -0.02 0.16 -0.04 1.67 1.81 2kb3A17 ARG 19 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 2kb3A17 ARG 19 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 2kb3A17 ALA 20 H 0.11 0.27 0.09 -0.55 8.40 8.32 2kb3A17 ALA 20 HA 0.09 0.28 0.99 -0.75 4.34 4.95 2kb3A17 ALA 20 HB3 0.18 0.02 0.02 -0.04 1.41 1.59 2kb3A17 ASP 21 H 0.04 0.23 0.17 -0.55 8.40 8.29 2kb3A17 ASP 21 HA 0.01 0.11 0.38 -0.75 4.63 4.38 2kb3A17 ASP 21 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 2kb3A17 ASP 21 HB3 0.02 0.03 0.10 -0.04 2.70 2.80 2kb3A17 LEU 22 H 0.04 0.03 -0.68 -0.55 8.37 7.21 2kb3A17 LEU 22 HA 0.01 0.07 0.24 -0.75 4.35 3.91 2kb3A17 LEU 22 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 2kb3A17 LEU 22 HB3 0.05 -0.02 0.06 -0.04 1.64 1.69 2kb3A17 LEU 22 HG 0.06 -0.13 -0.07 -0.04 1.64 1.47 2kb3A17 LEU 22 HD13 -0.04 0.04 -0.14 -0.04 0.93 0.75 2kb3A17 LEU 22 HD23 0.20 0.01 -0.01 -0.04 0.89 1.05 2kb3A17 LEU 23 H -0.05 0.24 -0.36 -0.55 8.37 7.66 2kb3A17 LEU 23 HA -0.17 0.15 0.48 -0.75 4.35 4.06 2kb3A17 LEU 23 HB2 -0.09 0.03 0.06 -0.04 1.64 1.60 2kb3A17 LEU 23 HB3 -0.15 0.03 0.02 -0.04 1.64 1.50 2kb3A17 LEU 23 HG -0.22 -0.03 -0.00 -0.04 1.64 1.35 2kb3A17 LEU 23 HD13 -0.10 0.01 -0.00 -0.04 0.93 0.80 2kb3A17 LEU 23 HD23 -0.97 0.02 -0.09 -0.04 0.89 -0.18 2kb3A17 LYS 24 H -0.04 0.27 -0.18 -0.55 8.42 7.93 2kb3A17 LYS 24 HA -0.03 0.05 0.24 -0.75 4.32 3.82 2kb3A17 LYS 24 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.92 2kb3A17 LYS 24 HB3 -0.01 0.11 0.18 -0.04 1.79 2.03 2kb3A17 LYS 24 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 2kb3A17 LYS 24 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.43 2kb3A17 LYS 24 HD2 -0.01 0.02 -0.39 -0.04 1.69 1.27 2kb3A17 LYS 24 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 2kb3A17 LYS 24 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2kb3A17 LYS 24 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 2kb3A17 GLU 25 H -0.02 0.22 -0.21 -0.55 8.60 8.04 2kb3A17 GLU 25 HA -0.01 0.07 0.38 -0.75 4.29 3.98 2kb3A17 GLU 25 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 2kb3A17 GLU 25 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 2kb3A17 GLU 25 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 2kb3A17 GLU 25 HG3 -0.02 0.06 -0.08 -0.04 2.34 2.26 2kb3A17 MET 26 H -0.05 0.23 -0.29 -0.55 8.47 7.81 2kb3A17 MET 26 HA -0.02 0.06 0.30 -0.75 4.52 4.10 2kb3A17 MET 26 HB2 -0.04 -0.00 0.08 -0.04 2.15 2.14 2kb3A17 MET 26 HB3 -0.04 -0.03 0.06 -0.04 2.03 1.98 2kb3A17 MET 26 HG2 -0.12 0.03 0.22 -0.04 2.63 2.72 2kb3A17 MET 26 HG3 -0.11 0.13 -0.07 -0.04 2.56 2.47 2kb3A17 MET 26 HE3 -0.08 0.04 -0.08 -0.04 2.10 1.94 2kb3A17 GLU 27 H -0.05 0.47 -0.11 -0.55 8.60 8.37 2kb3A17 GLU 27 HA -0.04 0.12 0.40 -0.75 4.29 4.02 2kb3A17 GLU 27 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 2kb3A17 GLU 27 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.95 2kb3A17 GLU 27 HG2 -0.06 0.01 0.04 -0.04 2.34 2.29 2kb3A17 GLU 27 HG3 -0.06 0.30 -0.02 -0.04 2.34 2.52 2kb3A17 SER 28 H -0.02 0.24 -0.16 -0.55 8.46 7.97 2kb3A17 SER 28 HA -0.01 0.05 0.30 -0.75 4.49 4.07 2kb3A17 SER 28 HB2 -0.01 0.09 0.04 -0.04 3.95 4.03 2kb3A17 SER 28 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.91 2kb3A17 SER 29 H -0.02 0.17 -0.53 -0.55 8.46 7.54 2kb3A17 SER 29 HA -0.01 0.04 0.48 -0.75 4.49 4.25 2kb3A17 SER 29 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2kb3A17 SER 29 HB3 -0.01 0.07 0.09 -0.04 3.93 4.03 2kb3A17 THR 30 H -0.01 0.38 -0.25 -0.55 8.28 7.85 2kb3A17 THR 30 HA -0.00 0.02 0.76 -0.75 4.39 4.41 2kb3A17 THR 30 HB -0.02 0.03 0.19 -0.04 4.32 4.48 2kb3A17 THR 30 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.04 2kb3A17 GLY 31 H -0.00 0.06 0.29 -0.55 8.43 8.22 2kb3A17 GLY 31 HA2 -0.00 0.18 0.71 -0.51 4.01 4.39 2kb3A17 GLY 31 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.80 2kb3A17 THR 32 H 0.00 0.00 0.27 -0.55 8.28 8.01 2kb3A17 THR 32 HA 0.00 0.18 0.92 -0.75 4.39 4.74 2kb3A17 THR 32 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 2kb3A17 THR 32 HG23 0.01 0.04 0.00 -0.04 1.22 1.23 2kb3A17 ALA 33 H 0.01 0.17 0.15 -0.55 8.40 8.18 2kb3A17 ALA 33 HA 0.01 0.26 0.96 -0.75 4.34 4.82 2kb3A17 ALA 33 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2kb3A17 PRO 34 HA 0.02 0.01 0.39 -0.51 4.44 4.35 2kb3A17 PRO 34 HB2 0.03 0.06 -0.11 -0.04 2.28 2.22 2kb3A17 PRO 34 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2kb3A17 PRO 34 HG2 0.03 -0.06 0.07 -0.04 2.03 2.03 2kb3A17 PRO 34 HG3 0.03 0.05 0.14 -0.04 2.03 2.21 2kb3A17 PRO 34 HD2 0.02 0.04 0.28 -0.04 3.68 3.98 2kb3A17 PRO 34 HD3 0.02 0.19 0.16 -0.04 3.65 3.98 2kb3A17 ALA 35 H 0.02 0.20 0.23 -0.55 8.40 8.30 2kb3A17 ALA 35 HA 0.02 0.15 0.76 -0.75 4.34 4.52 2kb3A17 ALA 35 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 2kb3A17 SER 36 H 0.03 0.18 0.15 -0.55 8.46 8.28 2kb3A17 SER 36 HA 0.02 0.20 0.96 -0.75 4.49 4.91 2kb3A17 SER 36 HB2 0.04 -0.08 0.03 -0.04 3.95 3.89 2kb3A17 SER 36 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 2kb3A17 THR 37 H 0.02 0.23 0.14 -0.55 8.28 8.11 2kb3A17 THR 37 HA 0.02 0.05 0.69 -0.75 4.39 4.39 2kb3A17 THR 37 HB 0.01 0.04 0.20 -0.04 4.32 4.53 2kb3A17 THR 37 HG23 0.01 0.01 -0.01 -0.04 1.22 1.20 2kb3A17 GLY 38 H 0.02 0.13 0.27 -0.55 8.43 8.31 2kb3A17 GLY 38 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2kb3A17 GLY 38 HA3 0.02 0.31 0.93 -0.51 4.01 4.76 2kb3A17 ALA 39 H 0.03 0.21 0.12 -0.55 8.40 8.22 2kb3A17 ALA 39 HA 0.06 0.04 0.36 -0.75 4.34 4.05 2kb3A17 ALA 39 HB3 0.05 0.04 0.18 -0.04 1.41 1.63 2kb3A17 GLU 40 H 0.04 0.02 -0.12 -0.55 8.60 8.00 2kb3A17 GLU 40 HA 0.07 0.24 0.56 -0.75 4.29 4.41 2kb3A17 GLU 40 HB2 0.04 0.08 0.12 -0.04 2.09 2.29 2kb3A17 GLU 40 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 2kb3A17 GLU 40 HG2 0.03 0.05 -0.17 -0.04 2.34 2.20 2kb3A17 GLU 40 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 2kb3A17 ASN 41 H 0.05 0.08 -0.64 -0.55 8.53 7.46 2kb3A17 ASN 41 HA 0.04 0.18 0.77 -0.75 4.76 5.00 2kb3A17 ASN 41 HB2 0.03 -0.14 0.00 -0.04 2.88 2.72 2kb3A17 ASN 41 HB3 0.03 0.09 0.01 -0.04 2.79 2.88 2kb3A17 ASN 41 HD21 0.03 0.11 0.02 -0.04 7.03 7.15 2kb3A17 ASN 41 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 2kb3A17 LEU 42 H 0.06 0.16 -0.11 -0.55 8.37 7.94 2kb3A17 LEU 42 HA 0.07 -0.01 0.38 -0.75 4.35 4.03 2kb3A17 LEU 42 HB2 0.11 0.26 0.14 -0.04 1.64 2.10 2kb3A17 LEU 42 HB3 0.14 -0.14 0.05 -0.04 1.64 1.64 2kb3A17 LEU 42 HG 0.34 0.07 -0.03 -0.04 1.64 1.98 2kb3A17 LEU 42 HD13 0.19 -0.01 0.05 -0.04 0.93 1.12 2kb3A17 LEU 42 HD23 0.14 -0.01 -0.22 -0.04 0.89 0.75 2kb3A17 PRO 43 HA 0.02 0.07 0.18 -0.51 4.44 4.20 2kb3A17 PRO 43 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 2kb3A17 PRO 43 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2kb3A17 PRO 43 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.02 2kb3A17 PRO 43 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2kb3A17 PRO 43 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 2kb3A17 PRO 43 HD3 0.02 0.22 0.14 -0.04 3.65 4.00 2kb3A17 ALA 44 H 0.00 0.09 -0.03 -0.55 8.40 7.91 2kb3A17 ALA 44 HA 0.01 0.17 0.59 -0.75 4.34 4.36 2kb3A17 ALA 44 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2kb3A17 GLY 45 H 0.04 0.10 -0.42 -0.55 8.43 7.61 2kb3A17 GLY 45 HA2 0.08 0.13 0.33 -0.51 4.01 4.04 2kb3A17 GLY 45 HA3 0.05 0.13 0.74 -0.51 4.01 4.42 2kb3A17 SER 46 H 0.03 0.08 -0.26 -0.55 8.46 7.77 2kb3A17 SER 46 HA 0.16 0.23 0.81 -0.75 4.49 4.94 2kb3A17 SER 46 HB2 0.01 0.21 -0.40 -0.04 3.95 3.73 2kb3A17 SER 46 HB3 0.04 -0.05 -0.03 -0.04 3.93 3.86 2kb3A17 ALA 47 H 0.03 0.36 0.21 -0.55 8.40 8.45 2kb3A17 ALA 47 HA -0.30 -0.05 0.92 -0.75 4.34 4.16 2kb3A17 ALA 47 HB3 -0.86 0.03 -0.08 -0.04 1.41 0.46 2kb3A17 LEU 48 H -0.43 0.79 0.29 -0.55 8.37 8.48 2kb3A17 LEU 48 HA -0.09 0.15 1.05 -0.75 4.35 4.71 2kb3A17 LEU 48 HB2 -0.07 0.03 -0.26 -0.04 1.64 1.30 2kb3A17 LEU 48 HB3 -0.07 -0.04 -0.25 -0.04 1.64 1.24 2kb3A17 LEU 48 HG -0.14 -0.05 -0.34 -0.04 1.64 1.07 2kb3A17 LEU 48 HD13 -0.11 -0.01 -0.27 -0.04 0.93 0.50 2kb3A17 LEU 48 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 2kb3A17 LEU 49 H 0.02 0.59 0.32 -0.55 8.37 8.75 2kb3A17 LEU 49 HA 0.03 0.25 1.29 -0.75 4.35 5.15 2kb3A17 LEU 49 HB2 0.20 0.02 -0.10 -0.04 1.64 1.71 2kb3A17 LEU 49 HB3 0.20 -0.02 -0.06 -0.04 1.64 1.72 2kb3A17 LEU 49 HG 0.21 -0.03 -0.13 -0.04 1.64 1.64 2kb3A17 LEU 49 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2kb3A17 LEU 49 HD23 -0.05 0.06 0.02 -0.04 0.89 0.88 2kb3A17 VAL 50 H 0.06 0.82 0.36 -0.55 8.24 8.93 2kb3A17 VAL 50 HA 0.00 0.32 1.10 -0.75 4.13 4.80 2kb3A17 VAL 50 HB 0.02 -0.07 0.06 -0.04 2.12 2.09 2kb3A17 VAL 50 HG13 -0.02 0.04 -0.28 -0.04 0.97 0.67 2kb3A17 VAL 50 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.67 2kb3A17 VAL 51 H 0.06 0.74 0.23 -0.55 8.24 8.71 2kb3A17 VAL 51 HA 0.13 0.01 0.82 -0.75 4.13 4.34 2kb3A17 VAL 51 HB 0.07 0.05 -0.06 -0.04 2.12 2.14 2kb3A17 VAL 51 HG13 0.08 -0.05 -0.36 -0.04 0.97 0.60 2kb3A17 VAL 51 HG23 0.25 0.02 -0.10 -0.04 0.95 1.08 2kb3A17 LYS 52 H 0.10 0.46 0.52 -0.55 8.42 8.95 2kb3A17 LYS 52 HA 0.03 0.13 0.61 -0.75 4.32 4.34 2kb3A17 LYS 52 HB2 0.06 -0.03 0.01 -0.04 1.87 1.86 2kb3A17 LYS 52 HB3 0.08 0.05 0.05 -0.04 1.79 1.93 2kb3A17 LYS 52 HG2 0.04 -0.02 -0.05 -0.04 1.46 1.39 2kb3A17 LYS 52 HG3 0.04 0.00 -0.07 -0.04 1.46 1.39 2kb3A17 LYS 52 HD2 0.02 0.03 0.08 -0.04 1.69 1.78 2kb3A17 LYS 52 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 2kb3A17 LYS 52 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2kb3A17 LYS 52 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kb3A17 ARG 53 H 0.10 0.46 0.26 -0.55 8.46 8.72 2kb3A17 ARG 53 HA 0.01 0.19 0.82 -0.75 4.34 4.61 2kb3A17 ARG 53 HB2 0.06 0.09 -0.11 -0.04 1.90 1.90 2kb3A17 ARG 53 HB3 0.13 -0.24 0.18 -0.04 1.80 1.83 2kb3A17 ARG 53 HG2 0.08 0.03 0.03 -0.04 1.67 1.77 2kb3A17 ARG 53 HG3 0.07 -0.01 -0.06 -0.04 1.67 1.62 2kb3A17 ARG 53 HD2 0.03 0.06 0.09 -0.04 3.22 3.36 2kb3A17 ARG 53 HD3 0.03 -0.00 0.04 -0.04 3.22 3.25 2kb3A17 GLY 54 H -0.08 0.33 0.20 -0.55 8.43 8.34 2kb3A17 GLY 54 HA2 -0.54 0.08 0.31 -0.51 4.01 3.34 2kb3A17 GLY 54 HA3 -0.60 0.13 0.71 -0.51 4.01 3.74 2kb3A17 PRO 55 HA -0.08 0.13 0.46 -0.51 4.44 4.44 2kb3A17 PRO 55 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 2kb3A17 PRO 55 HB3 -0.03 0.07 0.13 -0.04 2.02 2.14 2kb3A17 PRO 55 HG2 -0.11 -0.13 0.22 -0.04 2.03 1.97 2kb3A17 PRO 55 HG3 -0.16 0.12 0.14 -0.04 2.03 2.09 2kb3A17 PRO 55 HD2 -0.46 0.04 0.24 -0.04 3.68 3.46 2kb3A17 PRO 55 HD3 -0.89 0.18 0.26 -0.04 3.65 3.16 2kb3A17 ASN 56 H -0.07 0.10 -0.08 -0.55 8.53 7.94 2kb3A17 ASN 56 HA 0.02 0.25 0.62 -0.75 4.76 4.89 2kb3A17 ASN 56 HB2 0.15 -0.02 0.15 -0.04 2.88 3.13 2kb3A17 ASN 56 HB3 0.12 0.04 0.06 -0.04 2.79 2.97 2kb3A17 ASN 56 HD21 0.22 0.01 0.08 -0.04 7.03 7.29 2kb3A17 ASN 56 HD22 0.15 0.07 0.03 -0.04 7.74 7.96 2kb3A17 ALA 57 H -0.05 0.22 -0.98 -0.55 8.40 7.04 2kb3A17 ALA 57 HA 0.01 -0.01 0.04 -0.75 4.34 3.63 2kb3A17 ALA 57 HB3 -0.02 0.02 -0.20 -0.04 1.41 1.17 2kb3A17 GLY 58 H -0.00 0.80 0.29 -0.55 8.43 8.97 2kb3A17 GLY 58 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.82 2kb3A17 GLY 58 HA3 -0.03 0.17 0.85 -0.51 4.01 4.48 2kb3A17 ALA 59 H -0.05 0.46 -0.07 -0.55 8.40 8.20 2kb3A17 ALA 59 HA -0.19 0.09 0.66 -0.75 4.34 4.15 2kb3A17 ALA 59 HB3 -0.25 0.00 0.08 -0.04 1.41 1.20 2kb3A17 ARG 60 H -0.38 0.23 0.23 -0.55 8.46 7.98 2kb3A17 ARG 60 HA -0.18 0.32 1.11 -0.75 4.34 4.83 2kb3A17 ARG 60 HB2 -0.10 -0.02 -0.15 -0.04 1.90 1.58 2kb3A17 ARG 60 HB3 -0.11 0.03 -0.17 -0.04 1.80 1.51 2kb3A17 ARG 60 HG2 -0.15 -0.00 0.09 -0.04 1.67 1.56 2kb3A17 ARG 60 HG3 -0.13 -0.03 -0.14 -0.04 1.67 1.33 2kb3A17 ARG 60 HD2 -0.08 -0.02 -0.13 -0.04 3.22 2.96 2kb3A17 ARG 60 HD3 -0.08 0.04 -0.07 -0.04 3.22 3.07 2kb3A17 PHE 61 H 0.04 0.69 0.29 -0.55 8.34 8.81 2kb3A17 PHE 61 HA -0.02 0.19 1.01 -0.75 4.62 5.05 2kb3A17 PHE 61 HB2 -0.06 -0.06 0.07 -0.04 3.15 3.07 2kb3A17 PHE 61 HB3 -0.03 0.04 -0.01 -0.04 3.06 3.02 2kb3A17 PHE 61 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 2kb3A17 PHE 61 HE2 0.02 0.01 -0.08 -0.04 7.38 7.29 2kb3A17 PHE 61 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 2kb3A17 LEU 62 H 0.09 0.19 0.13 -0.55 8.37 8.24 2kb3A17 LEU 62 HA 0.01 0.12 0.73 -0.75 4.35 4.46 2kb3A17 LEU 62 HB2 0.00 -0.00 -0.01 -0.04 1.64 1.59 2kb3A17 LEU 62 HB3 0.04 -0.02 0.10 -0.04 1.64 1.71 2kb3A17 LEU 62 HG 0.04 0.06 -0.40 -0.04 1.64 1.30 2kb3A17 LEU 62 HD13 -0.01 0.07 -0.15 -0.04 0.93 0.80 2kb3A17 LEU 62 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2kb3A17 LEU 63 H 0.05 0.60 0.36 -0.55 8.37 8.84 2kb3A17 LEU 63 HA 0.08 0.01 0.63 -0.75 4.35 4.32 2kb3A17 LEU 63 HB2 0.33 0.06 0.17 -0.04 1.64 2.16 2kb3A17 LEU 63 HB3 0.29 0.05 -0.03 -0.04 1.64 1.92 2kb3A17 LEU 63 HG 0.03 -0.03 -0.10 -0.04 1.64 1.50 2kb3A17 LEU 63 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 2kb3A17 LEU 63 HD23 0.44 -0.00 -0.16 -0.04 0.89 1.12 2kb3A17 ASP 64 H 0.07 0.23 0.26 -0.55 8.40 8.42 2kb3A17 ASP 64 HA 0.07 0.21 0.71 -0.75 4.63 4.87 2kb3A17 ASP 64 HB2 0.05 -0.01 -0.14 -0.04 2.71 2.57 2kb3A17 ASP 64 HB3 0.04 0.01 0.02 -0.04 2.70 2.73 2kb3A17 GLN 65 H 0.07 -0.01 0.09 -0.55 8.47 8.08 2kb3A17 GLN 65 HA 0.03 0.26 0.77 -0.75 4.36 4.66 2kb3A17 GLN 65 HB2 0.03 0.08 0.11 -0.04 2.15 2.33 2kb3A17 GLN 65 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2kb3A17 GLN 65 HG2 0.05 -0.19 0.13 -0.04 2.40 2.35 2kb3A17 GLN 65 HG3 0.05 -0.02 -0.30 -0.04 2.39 2.08 2kb3A17 GLN 65 HE21 0.02 0.10 0.12 -0.04 6.97 7.17 2kb3A17 GLN 65 HE22 -0.00 -0.07 0.11 -0.04 7.69 7.69 2kb3A17 PRO 66 HA 0.01 0.25 0.53 -0.51 4.44 4.72 2kb3A17 PRO 66 HB2 0.01 0.00 0.07 -0.04 2.28 2.32 2kb3A17 PRO 66 HB3 0.00 0.03 0.16 -0.04 2.02 2.18 2kb3A17 PRO 66 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2kb3A17 PRO 66 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2kb3A17 PRO 66 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 2kb3A17 PRO 66 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 2kb3A17 THR 67 H 0.04 0.14 -0.31 -0.55 8.28 7.60 2kb3A17 THR 67 HA 0.09 0.45 0.86 -0.75 4.39 5.03 2kb3A17 THR 67 HB 0.04 -0.05 0.01 -0.04 4.32 4.28 2kb3A17 THR 67 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.06 2kb3A17 THR 68 H 0.18 0.71 0.31 -0.55 8.28 8.92 2kb3A17 THR 68 HA 0.03 0.16 0.94 -0.75 4.39 4.77 2kb3A17 THR 68 HB -0.10 -0.07 0.10 -0.04 4.32 4.21 2kb3A17 THR 68 HG23 -0.21 0.01 -0.12 -0.04 1.22 0.87 2kb3A17 THR 69 H 0.05 0.17 0.17 -0.55 8.28 8.12 2kb3A17 THR 69 HA 0.14 0.27 1.12 -0.75 4.39 5.17 2kb3A17 THR 69 HB 0.05 -0.08 0.29 -0.04 4.32 4.54 2kb3A17 THR 69 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 2kb3A17 ALA 70 H 0.17 0.79 0.40 -0.55 8.40 9.21 2kb3A17 ALA 70 HA 0.06 0.35 1.05 -0.75 4.34 5.05 2kb3A17 ALA 70 HB3 0.25 -0.02 -0.01 -0.04 1.41 1.59 2kb3A17 GLY 71 H 0.02 0.71 0.35 -0.55 8.43 8.96 2kb3A17 GLY 71 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.74 2kb3A17 GLY 71 HA3 0.03 0.19 0.64 -0.51 4.01 4.36 2kb3A17 ARG 72 H -0.04 0.54 0.23 -0.55 8.46 8.63 2kb3A17 ARG 72 HA -0.59 0.13 1.09 -0.75 4.34 4.21 2kb3A17 ARG 72 HB2 -0.29 0.38 0.17 -0.04 1.90 2.12 2kb3A17 ARG 72 HB3 -0.09 -0.21 0.25 -0.04 1.80 1.71 2kb3A17 ARG 72 HG2 -0.02 -0.02 -0.25 -0.04 1.67 1.33 2kb3A17 ARG 72 HG3 -0.97 -0.01 -0.06 -0.04 1.67 0.59 2kb3A17 ARG 72 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 2kb3A17 ARG 72 HD3 -0.13 -0.28 0.19 -0.04 3.22 2.96 2kb3A17 HIS 73 H 0.14 0.32 0.06 -0.55 8.41 8.39 2kb3A17 HIS 73 HA 0.22 0.08 0.28 -0.75 4.63 4.45 2kb3A17 HIS 73 HB2 0.05 0.25 0.02 -0.04 3.26 3.54 2kb3A17 HIS 73 HB3 0.07 -0.16 -0.07 -0.04 3.20 2.99 2kb3A17 HIS 73 HD2 0.07 0.01 -0.00 -0.04 6.97 7.00 2kb3A17 HIS 73 HE1 0.04 0.02 0.00 -0.04 7.75 7.76 2kb3A17 PRO 74 HA 0.07 0.16 0.39 -0.51 4.44 4.56 2kb3A17 PRO 74 HB2 0.00 0.04 -0.04 -0.04 2.28 2.23 2kb3A17 PRO 74 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2kb3A17 PRO 74 HG2 -0.13 0.06 0.05 -0.04 2.03 1.97 2kb3A17 PRO 74 HG3 -0.10 0.05 0.06 -0.04 2.03 2.00 2kb3A17 PRO 74 HD2 -0.41 0.12 0.15 -0.04 3.68 3.50 2kb3A17 PRO 74 HD3 -0.35 0.10 0.16 -0.04 3.65 3.53 2kb3A17 GLU 75 H 0.18 -0.02 -0.65 -0.55 8.60 7.57 2kb3A17 GLU 75 HA 0.08 0.12 0.49 -0.75 4.29 4.21 2kb3A17 GLU 75 HB2 0.14 0.02 -0.06 -0.04 2.09 2.15 2kb3A17 GLU 75 HB3 0.07 0.03 -0.02 -0.04 1.99 2.03 2kb3A17 GLU 75 HG2 0.09 0.01 -0.05 -0.04 2.34 2.35 2kb3A17 GLU 75 HG3 0.08 0.03 -0.05 -0.04 2.34 2.36 2kb3A17 SER 76 H 0.14 0.39 -0.44 -0.55 8.46 8.00 2kb3A17 SER 76 HA 0.06 0.04 0.65 -0.75 4.49 4.49 2kb3A17 SER 76 HB2 0.11 0.08 -0.18 -0.04 3.95 3.92 2kb3A17 SER 76 HB3 0.06 0.01 -0.31 -0.04 3.93 3.65 2kb3A17 ASP 77 H 0.02 0.13 0.19 -0.55 8.40 8.20 2kb3A17 ASP 77 HA -0.00 0.10 0.48 -0.75 4.63 4.45 2kb3A17 ASP 77 HB2 -0.01 0.02 0.18 -0.04 2.71 2.86 2kb3A17 ASP 77 HB3 -0.06 -0.06 0.18 -0.04 2.70 2.71 2kb3A17 ILE 78 H -0.06 0.53 0.06 -0.55 8.25 8.22 2kb3A17 ILE 78 HA -0.35 0.16 0.85 -0.75 4.18 4.08 2kb3A17 ILE 78 HB -0.09 -0.09 0.14 -0.04 1.89 1.80 2kb3A17 ILE 78 HG12 -0.25 -0.01 -0.10 -0.04 1.49 1.09 2kb3A17 ILE 78 HG13 -0.35 -0.03 -0.12 -0.04 1.21 0.67 2kb3A17 ILE 78 HG23 -0.27 0.00 -0.18 -0.04 0.93 0.44 2kb3A17 ILE 78 HD13 -0.86 0.03 -0.18 -0.04 0.88 -0.17 2kb3A17 PHE 79 H 0.07 0.24 0.05 -0.55 8.34 8.14 2kb3A17 PHE 79 HA 0.02 0.29 0.75 -0.75 4.62 4.93 2kb3A17 PHE 79 HB2 -0.01 0.17 0.01 -0.04 3.15 3.27 2kb3A17 PHE 79 HB3 0.00 -0.04 0.15 -0.04 3.06 3.13 2kb3A17 PHE 79 HD2 0.02 0.06 -0.16 -0.04 7.28 7.16 2kb3A17 PHE 79 HE2 0.01 -0.05 -0.11 -0.04 7.38 7.19 2kb3A17 PHE 79 HZ 0.02 0.01 -0.08 -0.04 7.32 7.23 2kb3A17 LEU 80 H -0.22 0.83 0.25 -0.55 8.37 8.68 2kb3A17 LEU 80 HA 0.06 0.11 0.92 -0.75 4.35 4.68 2kb3A17 LEU 80 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 2kb3A17 LEU 80 HB3 0.53 0.02 -0.10 -0.04 1.64 2.04 2kb3A17 LEU 80 HG 0.27 -0.02 -0.12 -0.04 1.64 1.74 2kb3A17 LEU 80 HD13 0.21 0.04 -0.19 -0.04 0.93 0.95 2kb3A17 LEU 80 HD23 0.06 0.01 -0.22 -0.04 0.89 0.70 2kb3A17 ASP 81 H -0.01 0.15 0.06 -0.55 8.40 8.05 2kb3A17 ASP 81 HA -0.18 0.10 0.68 -0.75 4.63 4.48 2kb3A17 ASP 81 HB2 0.24 0.02 0.04 -0.04 2.71 2.98 2kb3A17 ASP 81 HB3 0.04 -0.05 0.16 -0.04 2.70 2.81 2kb3A17 ASP 82 H -0.00 0.28 0.24 -0.55 8.40 8.36 2kb3A17 ASP 82 HA 0.20 0.19 0.82 -0.75 4.63 5.08 2kb3A17 ASP 82 HB2 0.13 0.06 -0.17 -0.04 2.71 2.68 2kb3A17 ASP 82 HB3 0.02 0.14 0.06 -0.04 2.70 2.88 2kb3A17 VAL 83 H -0.03 0.11 0.16 -0.55 8.24 7.93 2kb3A17 VAL 83 HA -0.02 0.13 0.48 -0.75 4.13 3.96 2kb3A17 VAL 83 HB -0.23 -0.04 0.07 -0.04 2.12 1.88 2kb3A17 VAL 83 HG13 -0.09 0.01 -0.01 -0.04 0.97 0.85 2kb3A17 VAL 83 HG23 -0.13 0.00 0.05 -0.04 0.95 0.84 2kb3A17 THR 84 H 0.01 -0.06 -0.15 -0.55 8.28 7.53 2kb3A17 THR 84 HA 0.03 0.21 0.60 -0.75 4.39 4.47 2kb3A17 THR 84 HB 0.11 -0.06 -0.09 -0.04 4.32 4.24 2kb3A17 THR 84 HG23 0.10 0.10 -0.03 -0.04 1.22 1.35 2kb3A17 VAL 85 H 0.03 0.19 0.03 -0.55 8.24 7.94 2kb3A17 VAL 85 HA 0.03 0.20 0.88 -0.75 4.13 4.48 2kb3A17 VAL 85 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 2kb3A17 VAL 85 HG13 0.04 0.00 -0.09 -0.04 0.97 0.89 2kb3A17 VAL 85 HG23 0.07 0.02 -0.02 -0.04 0.95 0.98 2kb3A17 SER 86 H -0.01 0.30 -0.00 -0.55 8.46 8.20 2kb3A17 SER 86 HA 0.03 0.17 0.79 -0.75 4.49 4.73 2kb3A17 SER 86 HB2 -0.01 -0.10 0.25 -0.04 3.95 4.05 2kb3A17 SER 86 HB3 0.15 -0.02 0.04 -0.04 3.93 4.06 2kb3A17 ARG 87 H -0.04 0.32 -0.04 -0.55 8.46 8.15 2kb3A17 ARG 87 HA 0.00 0.13 0.21 -0.75 4.34 3.93 2kb3A17 ARG 87 HB2 -0.14 0.00 -0.03 -0.04 1.90 1.70 2kb3A17 ARG 87 HB3 -0.29 0.04 0.00 -0.04 1.80 1.51 2kb3A17 ARG 87 HG2 -0.06 -0.08 0.06 -0.04 1.67 1.54 2kb3A17 ARG 87 HG3 -0.05 0.06 -0.16 -0.04 1.67 1.47 2kb3A17 ARG 87 HD2 -0.07 0.04 -0.03 -0.04 3.22 3.12 2kb3A17 ARG 87 HD3 -0.13 0.00 -0.05 -0.04 3.22 3.00 2kb3A17 ARG 88 H -0.00 0.06 -0.41 -0.55 8.46 7.56 2kb3A17 ARG 88 HA 0.03 0.18 0.49 -0.75 4.34 4.29 2kb3A17 ARG 88 HB2 -0.01 0.04 -0.25 -0.04 1.90 1.65 2kb3A17 ARG 88 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.80 2kb3A17 ARG 88 HG2 -0.02 0.03 -0.07 -0.04 1.67 1.57 2kb3A17 ARG 88 HG3 -0.01 -0.05 -0.18 -0.04 1.67 1.39 2kb3A17 ARG 88 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 2kb3A17 ARG 88 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 2kb3A17 HIS 89 H 0.09 0.46 0.08 -0.55 8.41 8.50 2kb3A17 HIS 89 HA -0.06 0.08 1.08 -0.75 4.63 4.98 2kb3A17 HIS 89 HB2 -0.04 -0.08 0.08 -0.04 3.26 3.18 2kb3A17 HIS 89 HB3 -0.03 0.18 0.12 -0.04 3.20 3.43 2kb3A17 HIS 89 HD2 -0.10 0.08 -0.24 -0.04 6.97 6.66 2kb3A17 HIS 89 HE1 -0.19 -0.32 -0.02 -0.04 7.75 7.18 2kb3A17 ALA 90 H 0.11 0.57 0.33 -0.55 8.40 8.86 2kb3A17 ALA 90 HA -0.12 0.25 1.15 -0.75 4.34 4.87 2kb3A17 ALA 90 HB3 -0.04 -0.01 -0.08 -0.04 1.41 1.24 2kb3A17 GLU 91 H -0.13 0.87 0.39 -0.55 8.60 9.19 2kb3A17 GLU 91 HA 0.13 0.26 1.15 -0.75 4.29 5.08 2kb3A17 GLU 91 HB2 0.00 -0.03 -0.10 -0.04 2.09 1.91 2kb3A17 GLU 91 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 2kb3A17 GLU 91 HG2 0.04 0.01 -0.30 -0.04 2.34 2.05 2kb3A17 GLU 91 HG3 0.06 -0.00 -0.07 -0.04 2.34 2.28 2kb3A17 PHE 92 H 0.37 0.77 0.33 -0.55 8.34 9.26 2kb3A17 PHE 92 HA 0.02 0.20 1.04 -0.75 4.62 5.13 2kb3A17 PHE 92 HB2 0.07 -0.13 0.20 -0.04 3.15 3.25 2kb3A17 PHE 92 HB3 0.11 0.05 -0.09 -0.04 3.06 3.09 2kb3A17 PHE 92 HD2 0.06 0.17 -0.14 -0.04 7.28 7.33 2kb3A17 PHE 92 HE2 0.07 -0.02 -0.19 -0.04 7.38 7.19 2kb3A17 PHE 92 HZ 0.07 -0.02 -0.18 -0.04 7.32 7.15 2kb3A17 ARG 93 H 0.07 0.89 0.36 -0.55 8.46 9.23 2kb3A17 ARG 93 HA 0.07 0.29 1.16 -0.75 4.34 5.10 2kb3A17 ARG 93 HB2 0.01 -0.03 0.18 -0.04 1.90 2.02 2kb3A17 ARG 93 HB3 0.01 0.05 0.04 -0.04 1.80 1.85 2kb3A17 ARG 93 HG2 0.03 0.03 -0.14 -0.04 1.67 1.54 2kb3A17 ARG 93 HG3 0.01 -0.02 -0.23 -0.04 1.67 1.39 2kb3A17 ARG 93 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.06 2kb3A17 ARG 93 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2kb3A17 ILE 94 H 0.04 0.70 0.12 -0.55 8.25 8.56 2kb3A17 ILE 94 HA -0.12 0.39 1.10 -0.75 4.18 4.80 2kb3A17 ILE 94 HB -0.01 0.07 0.10 -0.04 1.89 2.01 2kb3A17 ILE 94 HG12 0.24 -0.01 -0.18 -0.04 1.49 1.50 2kb3A17 ILE 94 HG13 0.27 -0.04 -0.26 -0.04 1.21 1.14 2kb3A17 ILE 94 HG23 -0.40 -0.03 -0.29 -0.04 0.93 0.17 2kb3A17 ILE 94 HD13 0.19 0.00 -0.42 -0.04 0.88 0.62 2kb3A17 ASN 95 H -0.13 0.77 0.22 -0.55 8.53 8.84 2kb3A17 ASN 95 HA -0.06 0.14 0.90 -0.75 4.76 4.98 2kb3A17 ASN 95 HB2 -0.03 0.06 -0.19 -0.04 2.88 2.67 2kb3A17 ASN 95 HB3 -0.04 0.00 0.05 -0.04 2.79 2.76 2kb3A17 ASN 95 HD21 -0.02 0.08 0.06 -0.04 7.03 7.11 2kb3A17 ASN 95 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 2kb3A17 GLU 96 H -0.06 0.21 0.11 -0.55 8.60 8.32 2kb3A17 GLU 96 HA -0.04 0.06 0.30 -0.75 4.29 3.86 2kb3A17 GLU 96 HB2 -0.04 0.12 -0.09 -0.04 2.09 2.05 2kb3A17 GLU 96 HB3 -0.03 0.03 0.20 -0.04 1.99 2.16 2kb3A17 GLU 96 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 2kb3A17 GLU 96 HG3 -0.03 -0.05 -0.10 -0.04 2.34 2.12 2kb3A17 GLY 97 H -0.15 0.05 -0.35 -0.55 8.43 7.43 2kb3A17 GLY 97 HA2 -0.23 0.03 0.19 -0.51 4.01 3.49 2kb3A17 GLY 97 HA3 -0.07 0.17 0.56 -0.51 4.01 4.16 2kb3A17 GLU 98 H -0.16 0.45 -0.45 -0.55 8.60 7.89 2kb3A17 GLU 98 HA -0.01 0.13 0.77 -0.75 4.29 4.43 2kb3A17 GLU 98 HB2 -0.06 0.07 0.14 -0.04 2.09 2.21 2kb3A17 GLU 98 HB3 -0.01 -0.06 -0.03 -0.04 1.99 1.85 2kb3A17 GLU 98 HG2 -0.04 0.11 -0.15 -0.04 2.34 2.21 2kb3A17 GLU 98 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.20 2kb3A17 PHE 99 H 0.23 0.24 0.15 -0.55 8.34 8.40 2kb3A17 PHE 99 HA 0.06 0.24 0.92 -0.75 4.62 5.08 2kb3A17 PHE 99 HB2 -0.02 0.09 0.16 -0.04 3.15 3.35 2kb3A17 PHE 99 HB3 0.04 -0.05 -0.09 -0.04 3.06 2.92 2kb3A17 PHE 99 HD2 0.19 0.01 -0.07 -0.04 7.28 7.36 2kb3A17 PHE 99 HE2 0.13 0.07 -0.09 -0.04 7.38 7.45 2kb3A17 PHE 99 HZ 0.09 0.03 -0.13 -0.04 7.32 7.28 2kb3A17 GLU 100 H 0.07 0.87 0.33 -0.55 8.60 9.33 2kb3A17 GLU 100 HA -0.02 0.22 1.19 -0.75 4.29 4.92 2kb3A17 GLU 100 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2kb3A17 GLU 100 HB3 -0.03 -0.03 -0.13 -0.04 1.99 1.76 2kb3A17 GLU 100 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.13 2kb3A17 GLU 100 HG3 -0.00 0.00 -0.33 -0.04 2.34 1.97 2kb3A17 VAL 101 H -0.12 0.71 0.33 -0.55 8.24 8.61 2kb3A17 VAL 101 HA -0.27 0.25 1.22 -0.75 4.13 4.58 2kb3A17 VAL 101 HB -0.26 -0.01 0.09 -0.04 2.12 1.89 2kb3A17 VAL 101 HG13 -0.68 -0.01 -0.23 -0.04 0.97 0.01 2kb3A17 VAL 101 HG23 -0.32 -0.01 -0.16 -0.04 0.95 0.43 2kb3A17 VAL 102 H -0.19 0.87 0.43 -0.55 8.24 8.80 2kb3A17 VAL 102 HA -0.12 0.25 1.23 -0.75 4.13 4.74 2kb3A17 VAL 102 HB -0.08 0.11 0.06 -0.04 2.12 2.17 2kb3A17 VAL 102 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 2kb3A17 VAL 102 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 2kb3A17 ASP 103 H -0.13 0.91 0.42 -0.55 8.40 9.05 2kb3A17 ASP 103 HA -0.19 0.18 1.10 -0.75 4.63 4.97 2kb3A17 ASP 103 HB2 -0.21 0.01 0.18 -0.04 2.71 2.65 2kb3A17 ASP 103 HB3 -0.16 0.13 0.38 -0.04 2.70 3.01 2kb3A17 VAL 104 H -0.17 0.33 0.12 -0.55 8.24 7.97 2kb3A17 VAL 104 HA -0.08 0.19 0.47 -0.75 4.13 3.95 2kb3A17 VAL 104 HB -0.06 0.03 0.10 -0.04 2.12 2.15 2kb3A17 VAL 104 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 2kb3A17 VAL 104 HG23 -0.09 -0.00 -0.19 -0.04 0.95 0.62 2kb3A17 GLY 105 H -0.15 -0.00 -0.43 -0.55 8.43 7.30 2kb3A17 GLY 105 HA2 -0.12 0.02 0.33 -0.51 4.01 3.74 2kb3A17 GLY 105 HA3 -0.09 0.19 0.82 -0.51 4.01 4.42 2kb3A17 SER 106 H -0.24 -0.08 0.11 -0.55 8.46 7.71 2kb3A17 SER 106 HA -0.14 0.24 0.40 -0.75 4.49 4.23 2kb3A17 SER 106 HB2 -0.75 -0.10 0.15 -0.04 3.95 3.21 2kb3A17 SER 106 HB3 -0.40 -0.15 0.27 -0.04 3.93 3.61 2kb3A17 LEU 107 H -0.03 0.06 0.19 -0.55 8.37 8.04 2kb3A17 LEU 107 HA -0.07 0.27 0.66 -0.75 4.35 4.46 2kb3A17 LEU 107 HB2 0.02 -0.04 0.05 -0.04 1.64 1.63 2kb3A17 LEU 107 HB3 -0.00 0.06 -0.30 -0.04 1.64 1.36 2kb3A17 LEU 107 HG -0.00 -0.01 -0.04 -0.04 1.64 1.55 2kb3A17 LEU 107 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.77 2kb3A17 LEU 107 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.82 2kb3A17 ASN 108 H 0.16 -0.05 0.09 -0.55 8.53 8.19 2kb3A17 ASN 108 HA -0.44 0.13 0.50 -0.75 4.76 4.19 2kb3A17 ASN 108 HB2 -0.22 -0.02 -0.03 -0.04 2.88 2.57 2kb3A17 ASN 108 HB3 -0.17 -0.02 0.12 -0.04 2.79 2.69 2kb3A17 ASN 108 HD21 0.17 -0.02 -0.00 -0.04 7.03 7.14 2kb3A17 ASN 108 HD22 0.09 -0.02 -0.06 -0.04 7.74 7.71 2kb3A17 GLY 109 H -0.01 -0.10 -0.28 -0.55 8.43 7.50 2kb3A17 GLY 109 HA2 -0.38 0.05 0.29 -0.51 4.01 3.46 2kb3A17 GLY 109 HA3 -0.47 0.28 0.80 -0.51 4.01 4.11 2kb3A17 THR 110 H -0.36 0.09 0.15 -0.55 8.28 7.61 2kb3A17 THR 110 HA -0.16 0.20 0.95 -0.75 4.39 4.63 2kb3A17 THR 110 HB -0.23 0.09 0.18 -0.04 4.32 4.32 2kb3A17 THR 110 HG23 -0.10 0.00 -0.18 -0.04 1.22 0.90 2kb3A17 TYR 111 H -0.07 0.69 0.27 -0.55 8.29 8.63 2kb3A17 TYR 111 HA -0.04 0.21 0.97 -0.75 4.56 4.95 2kb3A17 TYR 111 HB2 -0.02 -0.12 -0.06 -0.04 3.06 2.82 2kb3A17 TYR 111 HB3 -0.02 0.04 -0.53 -0.04 2.98 2.43 2kb3A17 TYR 111 HD2 -0.04 -0.01 -0.21 -0.04 7.15 6.85 2kb3A17 TYR 111 HE2 -0.07 0.06 -0.03 -0.04 6.85 6.76 2kb3A17 VAL 112 H 0.05 0.64 0.22 -0.55 8.24 8.61 2kb3A17 VAL 112 HA 0.03 0.23 1.16 -0.75 4.13 4.80 2kb3A17 VAL 112 HB -0.02 0.03 0.02 -0.04 2.12 2.11 2kb3A17 VAL 112 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.77 2kb3A17 VAL 112 HG23 -0.07 -0.01 -0.23 -0.04 0.95 0.60 2kb3A17 ASN 113 H 0.03 0.76 0.37 -0.55 8.53 9.15 2kb3A17 ASN 113 HA 0.03 -0.03 0.39 -0.75 4.76 4.40 2kb3A17 ASN 113 HB2 0.01 0.21 0.11 -0.04 2.88 3.16 2kb3A17 ASN 113 HB3 0.01 0.04 0.30 -0.04 2.79 3.10 2kb3A17 ASN 113 HD21 0.03 -0.07 0.25 -0.04 7.03 7.19 2kb3A17 ASN 113 HD22 0.02 0.04 0.11 -0.04 7.74 7.87 2kb3A17 ARG 114 H 0.05 0.08 -0.33 -0.55 8.46 7.71 2kb3A17 ARG 114 HA 0.01 -0.04 0.07 -0.75 4.34 3.62 2kb3A17 ARG 114 HB2 -0.01 0.24 0.10 -0.04 1.90 2.19 2kb3A17 ARG 114 HB3 -0.04 -0.03 0.11 -0.04 1.80 1.80 2kb3A17 ARG 114 HG2 -0.00 0.00 -0.06 -0.04 1.67 1.56 2kb3A17 ARG 114 HG3 0.01 -0.07 -0.10 -0.04 1.67 1.48 2kb3A17 ARG 114 HD2 0.02 -0.05 -0.14 -0.04 3.22 3.01 2kb3A17 ARG 114 HD3 0.02 -0.14 -0.66 -0.04 3.22 2.40 2kb3A17 GLU 115 H 0.05 0.30 -0.77 -0.55 8.60 7.63 2kb3A17 GLU 115 HA 0.02 0.22 0.86 -0.75 4.29 4.63 2kb3A17 GLU 115 HB2 0.02 0.09 -0.02 -0.04 2.09 2.14 2kb3A17 GLU 115 HB3 0.02 0.06 -0.07 -0.04 1.99 1.97 2kb3A17 GLU 115 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 2kb3A17 GLU 115 HG3 0.00 0.10 -0.26 -0.04 2.34 2.14 2kb3A17 PRO 116 HA 0.19 0.13 0.65 -0.51 4.44 4.91 2kb3A17 PRO 116 HB2 0.05 -0.00 0.09 -0.04 2.28 2.38 2kb3A17 PRO 116 HB3 0.10 0.02 0.09 -0.04 2.02 2.19 2kb3A17 PRO 116 HG2 0.06 0.03 0.08 -0.04 2.03 2.16 2kb3A17 PRO 116 HG3 0.21 0.03 0.05 -0.04 2.03 2.27 2kb3A17 PRO 116 HD2 0.04 0.11 0.21 -0.04 3.68 4.00 2kb3A17 PRO 116 HD3 0.03 0.20 0.15 -0.04 3.65 3.99 2kb3A17 ARG 117 H -0.04 0.43 0.35 -0.55 8.46 8.64 2kb3A17 ARG 117 HA -0.03 0.16 0.86 -0.75 4.34 4.59 2kb3A17 ARG 117 HB2 -0.01 0.17 -0.21 -0.04 1.90 1.81 2kb3A17 ARG 117 HB3 -0.05 -0.08 -0.04 -0.04 1.80 1.59 2kb3A17 ARG 117 HG2 -0.04 -0.03 -0.16 -0.04 1.67 1.39 2kb3A17 ARG 117 HG3 -0.06 -0.10 -0.29 -0.04 1.67 1.18 2kb3A17 ARG 117 HD2 -0.03 0.10 0.04 -0.04 3.22 3.29 2kb3A17 ARG 117 HD3 -0.03 -0.06 0.14 -0.04 3.22 3.23 2kb3A17 ASN 118 H -0.05 0.15 0.17 -0.55 8.53 8.25 2kb3A17 ASN 118 HA -0.10 0.16 1.04 -0.75 4.76 5.10 2kb3A17 ASN 118 HB2 -0.05 0.00 0.17 -0.04 2.88 2.96 2kb3A17 ASN 118 HB3 -0.07 0.05 0.10 -0.04 2.79 2.82 2kb3A17 ASN 118 HD21 -0.08 -0.01 0.04 -0.04 7.03 6.94 2kb3A17 ASN 118 HD22 -0.07 0.01 -0.03 -0.04 7.74 7.61 2kb3A17 ALA 119 H -0.06 0.16 0.22 -0.55 8.40 8.18 2kb3A17 ALA 119 HA -0.09 0.32 0.91 -0.75 4.34 4.73 2kb3A17 ALA 119 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 2kb3A17 GLN 120 H -0.09 0.64 0.23 -0.55 8.47 8.70 2kb3A17 GLN 120 HA -0.04 0.12 0.76 -0.75 4.36 4.44 2kb3A17 GLN 120 HB2 -0.06 0.03 -0.24 -0.04 2.15 1.85 2kb3A17 GLN 120 HB3 -0.09 -0.05 -0.06 -0.04 2.02 1.79 2kb3A17 GLN 120 HG2 -0.04 -0.04 -0.12 -0.04 2.40 2.15 2kb3A17 GLN 120 HG3 -0.06 0.10 -0.47 -0.04 2.39 1.93 2kb3A17 GLN 120 HE21 -0.02 0.18 0.05 -0.04 6.97 7.14 2kb3A17 GLN 120 HE22 -0.01 -0.04 0.06 -0.04 7.69 7.65 2kb3A17 VAL 121 H -0.03 0.17 0.12 -0.55 8.24 7.95 2kb3A17 VAL 121 HA -0.02 0.22 0.99 -0.75 4.13 4.57 2kb3A17 VAL 121 HB -0.00 -0.03 0.17 -0.04 2.12 2.22 2kb3A17 VAL 121 HG13 0.04 0.02 -0.06 -0.04 0.97 0.92 2kb3A17 VAL 121 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2kb3A17 MET 122 H -0.08 0.55 0.29 -0.55 8.47 8.69 2kb3A17 MET 122 HA -0.10 0.15 0.82 -0.75 4.52 4.63 2kb3A17 MET 122 HB2 -0.53 -0.01 -0.02 -0.04 2.15 1.55 2kb3A17 MET 122 HB3 -0.49 0.03 -0.06 -0.04 2.03 1.47 2kb3A17 MET 122 HG2 -0.13 0.01 -0.14 -0.04 2.63 2.32 2kb3A17 MET 122 HG3 -0.17 0.06 -0.24 -0.04 2.56 2.18 2kb3A17 MET 122 HE3 -0.11 -0.01 -0.20 -0.04 2.10 1.74 2kb3A17 GLN 123 H -0.03 0.17 0.20 -0.55 8.47 8.26 2kb3A17 GLN 123 HA 0.14 0.25 0.92 -0.75 4.36 4.92 2kb3A17 GLN 123 HB2 0.07 -0.07 0.13 -0.04 2.15 2.25 2kb3A17 GLN 123 HB3 0.05 0.07 -0.07 -0.04 2.02 2.03 2kb3A17 GLN 123 HG2 0.03 0.02 0.03 -0.04 2.40 2.44 2kb3A17 GLN 123 HG3 0.03 -0.05 0.08 -0.04 2.39 2.40 2kb3A17 GLN 123 HE21 0.04 -0.01 -0.16 -0.04 6.97 6.79 2kb3A17 GLN 123 HE22 0.04 -0.02 -0.51 -0.04 7.69 7.16 2kb3A17 THR 124 H 0.15 0.15 0.12 -0.55 8.28 8.15 2kb3A17 THR 124 HA 0.19 0.11 0.28 -0.75 4.39 4.22 2kb3A17 THR 124 HB -0.01 -0.00 -0.01 -0.04 4.32 4.26 2kb3A17 THR 124 HG23 -0.08 0.02 -0.09 -0.04 1.22 1.02 2kb3A17 GLY 125 H 0.12 0.84 0.42 -0.55 8.43 9.26 2kb3A17 GLY 125 HA2 0.05 -0.02 0.35 -0.51 4.01 3.89 2kb3A17 GLY 125 HA3 0.05 0.12 0.77 -0.51 4.01 4.45 2kb3A17 ASP 126 H 0.15 0.43 0.03 -0.55 8.40 8.46 2kb3A17 ASP 126 HA 0.05 0.12 0.74 -0.75 4.63 4.78 2kb3A17 ASP 126 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 2kb3A17 ASP 126 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 2kb3A17 GLU 127 H 0.05 0.15 0.28 -0.55 8.60 8.53 2kb3A17 GLU 127 HA 0.10 0.17 1.18 -0.75 4.29 4.99 2kb3A17 GLU 127 HB2 0.07 0.05 -0.02 -0.04 2.09 2.15 2kb3A17 GLU 127 HB3 0.06 0.07 -0.03 -0.04 1.99 2.05 2kb3A17 GLU 127 HG2 0.05 -0.18 -0.05 -0.04 2.34 2.13 2kb3A17 GLU 127 HG3 0.05 0.06 -0.08 -0.04 2.34 2.33 2kb3A17 ILE 128 H 0.11 0.88 0.43 -0.55 8.25 9.12 2kb3A17 ILE 128 HA 0.06 0.26 1.09 -0.75 4.18 4.83 2kb3A17 ILE 128 HB 0.13 -0.05 0.09 -0.04 1.89 2.02 2kb3A17 ILE 128 HG12 0.01 0.03 -0.21 -0.04 1.49 1.27 2kb3A17 ILE 128 HG13 0.11 -0.02 -0.22 -0.04 1.21 1.04 2kb3A17 ILE 128 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.66 2kb3A17 ILE 128 HD13 0.13 -0.01 -0.18 -0.04 0.88 0.79 2kb3A17 GLN 129 H 0.10 0.90 0.33 -0.55 8.47 9.26 2kb3A17 GLN 129 HA 0.09 0.17 0.90 -0.75 4.36 4.77 2kb3A17 GLN 129 HB2 0.11 -0.05 -0.06 -0.04 2.15 2.10 2kb3A17 GLN 129 HB3 0.32 -0.04 0.15 -0.04 2.02 2.40 2kb3A17 GLN 129 HG2 0.05 0.00 -0.17 -0.04 2.40 2.24 2kb3A17 GLN 129 HG3 0.16 0.08 -0.37 -0.04 2.39 2.23 2kb3A17 GLN 129 HE21 0.08 0.24 -0.59 -0.04 6.97 6.66 2kb3A17 GLN 129 HE22 0.09 -0.06 -0.45 -0.04 7.69 7.22 2kb3A17 ILE 130 H -0.04 0.74 0.20 -0.55 8.25 8.60 2kb3A17 ILE 130 HA -0.11 0.19 1.00 -0.75 4.18 4.50 2kb3A17 ILE 130 HB -0.29 0.01 0.08 -0.04 1.89 1.66 2kb3A17 ILE 130 HG12 0.01 0.01 -0.18 -0.04 1.49 1.29 2kb3A17 ILE 130 HG13 0.03 -0.00 -0.32 -0.04 1.21 0.88 2kb3A17 ILE 130 HG23 -0.48 -0.03 -0.18 -0.04 0.93 0.20 2kb3A17 ILE 130 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.79 2kb3A17 GLY 131 H -0.14 0.72 0.01 -0.55 8.43 8.47 2kb3A17 GLY 131 HA2 -0.16 0.35 0.37 -0.51 4.01 4.06 2kb3A17 GLY 131 HA3 -0.02 -0.12 0.41 -0.51 4.01 3.77 2kb3A17 LYS 132 H -0.12 0.16 0.37 -0.55 8.42 8.28 2kb3A17 LYS 132 HA 0.13 0.24 0.94 -0.75 4.32 4.88 2kb3A17 LYS 132 HB2 0.13 0.01 0.15 -0.04 1.87 2.11 2kb3A17 LYS 132 HB3 0.22 -0.01 -0.04 -0.04 1.79 1.92 2kb3A17 LYS 132 HG2 0.10 -0.08 0.09 -0.04 1.46 1.53 2kb3A17 LYS 132 HG3 0.21 0.06 -0.02 -0.04 1.46 1.67 2kb3A17 LYS 132 HD2 -0.16 -0.00 0.00 -0.04 1.69 1.49 2kb3A17 LYS 132 HD3 -0.11 -0.08 0.04 -0.04 1.68 1.49 2kb3A17 LYS 132 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 2kb3A17 LYS 132 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 2kb3A17 PHE 133 H -0.37 0.48 0.11 -0.55 8.34 8.01 2kb3A17 PHE 133 HA 0.06 0.23 0.80 -0.75 4.62 4.96 2kb3A17 PHE 133 HB2 0.05 0.27 0.02 -0.04 3.15 3.44 2kb3A17 PHE 133 HB3 0.04 0.01 -0.12 -0.04 3.06 2.95 2kb3A17 PHE 133 HD2 0.04 0.02 -0.11 -0.04 7.28 7.18 2kb3A17 PHE 133 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 2kb3A17 PHE 133 HZ -0.04 -0.07 -0.38 -0.04 7.32 6.79 2kb3A17 ARG 134 H 0.27 0.24 0.24 -0.55 8.46 8.65 2kb3A17 ARG 134 HA 0.13 0.28 1.23 -0.75 4.34 5.22 2kb3A17 ARG 134 HB2 0.10 0.01 -0.20 -0.04 1.90 1.76 2kb3A17 ARG 134 HB3 0.11 -0.05 0.04 -0.04 1.80 1.85 2kb3A17 ARG 134 HG2 0.10 -0.03 -0.28 -0.04 1.67 1.41 2kb3A17 ARG 134 HG3 0.09 0.11 -0.24 -0.04 1.67 1.59 2kb3A17 ARG 134 HD2 0.06 -0.01 -0.13 -0.04 3.22 3.11 2kb3A17 ARG 134 HD3 0.06 -0.03 -0.15 -0.04 3.22 3.06 2kb3A17 LEU 135 H 0.14 0.84 0.45 -0.55 8.37 9.26 2kb3A17 LEU 135 HA 0.14 0.02 1.11 -0.75 4.35 4.88 2kb3A17 LEU 135 HB2 0.20 -0.02 0.05 -0.04 1.64 1.82 2kb3A17 LEU 135 HB3 0.19 0.05 -0.13 -0.04 1.64 1.72 2kb3A17 LEU 135 HG 0.21 -0.02 -0.10 -0.04 1.64 1.69 2kb3A17 LEU 135 HD13 0.28 -0.04 -0.30 -0.04 0.93 0.84 2kb3A17 LEU 135 HD23 0.21 0.00 -0.18 -0.04 0.89 0.89 2kb3A17 VAL 136 H 0.11 0.84 0.39 -0.55 8.24 9.03 2kb3A17 VAL 136 HA 0.13 0.13 1.18 -0.75 4.13 4.82 2kb3A17 VAL 136 HB 0.06 -0.00 0.04 -0.04 2.12 2.17 2kb3A17 VAL 136 HG13 0.07 0.03 -0.19 -0.04 0.97 0.84 2kb3A17 VAL 136 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.81 2kb3A17 PHE 137 H 0.23 0.73 0.29 -0.55 8.34 9.04 2kb3A17 PHE 137 HA 0.02 0.11 0.83 -0.75 4.62 4.83 2kb3A17 PHE 137 HB2 0.07 -0.04 -0.01 -0.04 3.15 3.12 2kb3A17 PHE 137 HB3 0.01 0.05 0.21 -0.04 3.06 3.29 2kb3A17 PHE 137 HD2 0.01 -0.03 -0.37 -0.04 7.28 6.84 2kb3A17 PHE 137 HE2 -0.19 -0.01 -0.28 -0.04 7.38 6.86 2kb3A17 PHE 137 HZ -1.29 0.04 -0.17 -0.04 7.32 5.86 2kb3A17 LEU 138 H -0.31 0.79 0.42 -0.55 8.37 8.72 2kb3A17 LEU 138 HA -0.12 0.06 0.96 -0.75 4.35 4.49 2kb3A17 LEU 138 HB2 -0.12 0.04 -0.03 -0.04 1.64 1.50 2kb3A17 LEU 138 HB3 -0.10 0.07 0.04 -0.04 1.64 1.62 2kb3A17 LEU 138 HG -0.03 0.00 -0.09 -0.04 1.64 1.48 2kb3A17 LEU 138 HD13 -0.00 -0.05 -0.39 -0.04 0.93 0.45 2kb3A17 LEU 138 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2kb3A17 ALA 139 H -0.12 0.13 0.16 -0.55 8.40 8.02 2kb3A17 ALA 139 HA -0.22 0.14 0.79 -0.75 4.34 4.29 2kb3A17 ALA 139 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.40 2kb3A17 GLY 140 H -0.13 0.50 0.12 -0.55 8.43 8.37 2kb3A17 GLY 140 HA2 -0.07 0.25 0.90 -0.51 4.01 4.57 2kb3A17 GLY 140 HA3 -0.09 -0.02 0.05 -0.51 4.01 3.44 2kb3A17 PRO 141 HA -0.01 0.07 0.40 -0.51 4.44 4.38 2kb3A17 PRO 141 HB2 -0.01 -0.02 -0.13 -0.04 2.28 2.08 2kb3A17 PRO 141 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 2kb3A17 PRO 141 HG2 -0.02 0.05 0.02 -0.04 2.03 2.03 2kb3A17 PRO 141 HG3 -0.02 0.06 0.02 -0.04 2.03 2.04 2kb3A17 PRO 141 HD2 -0.04 0.08 0.12 -0.04 3.68 3.80 2kb3A17 PRO 141 HD3 -0.04 0.21 0.14 -0.04 3.65 3.92 2kb3A17 ALA 142 H 0.00 0.19 0.04 -0.55 8.40 8.08 2kb3A17 ALA 142 HA 0.02 0.12 0.46 -0.75 4.34 4.18 2kb3A17 ALA 142 HB3 0.02 0.08 0.15 -0.04 1.41 1.62 2kb3A17 GLU 143 H 0.00 0.64 -0.48 -0.55 8.60 8.22 2kb3A17 GLU 143 HA -0.00 0.09 0.23 -0.75 4.29 3.86 2kb3A17 GLU 143 HB2 -0.01 -0.01 -0.09 -0.04 2.09 1.95 2kb3A17 GLU 143 HB3 -0.00 0.03 -0.01 -0.04 1.99 1.97 2kb3A17 GLU 143 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 2kb3A17 GLU 143 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.27