============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 13 1.040 -6.490 -2.370 3.140 -99.200 -91.000 TRP6 13 1.020 -4.154 -2.091 3.092 -99.200 -91.000 PHE 31 1.000 12.311 2.286 5.182 -99.200 -91.000 PHE 32 1.000 14.794 -2.415 4.760 -99.200 -91.000 PHE 35 1.000 14.433 6.822 0.945 -99.200 -91.000 PHE 42 1.000 14.000 -3.608 10.202 -99.200 -91.000 PHE 44 1.000 15.423 -7.289 7.869 -99.200 -91.000 PHE 58 1.000 11.678 -7.751 3.442 -99.200 -91.000 HIS 61 0.900 9.026 -3.426 9.957 -99.200 -91.000 PHE 69 1.000 -0.585 2.177 6.628 -99.200 -91.000 TRP 89 1.040 -1.586 4.397 12.933 -99.200 -91.000 TRP6 89 1.020 0.181 3.607 11.613 -99.200 -91.000 HIS 96 0.900 8.569 1.183 14.874 -99.200 -91.000 TYR 106 0.840 8.193 6.352 12.211 -99.200 -91.000 TRP 131 1.040 -5.543 4.938 -0.600 -99.200 -91.000 TRP6 131 1.020 -5.173 3.344 1.063 -99.200 -91.000 HIS 137 0.900 -5.869 11.584 11.794 -99.200 -91.000 TYR 139 0.840 4.128 8.657 8.321 -99.200 -91.000 PHE 143 1.000 6.517 12.238 11.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bk9A1 MET 1 HA -0.07 -0.11 0.22 -0.75 4.52 3.80 2bk9A1 MET 1 HB2 -0.13 0.03 0.02 -0.04 2.15 2.03 2bk9A1 MET 1 HB3 -0.12 -0.02 0.05 -0.04 2.03 1.90 2bk9A1 MET 1 HG2 -0.11 0.04 -0.22 -0.04 2.63 2.30 2bk9A1 MET 1 HG3 -0.11 -0.08 -0.02 -0.04 2.56 2.31 2bk9A1 MET 1 HE3 -0.17 0.00 -0.04 -0.04 2.10 1.86 2bk9A1 ASN 2 H -0.06 0.03 0.11 -0.55 8.53 8.07 2bk9A1 ASN 2 HA -0.04 0.24 0.52 -0.75 4.76 4.72 2bk9A1 ASN 2 HB2 -0.03 -0.06 0.21 -0.04 2.88 2.96 2bk9A1 ASN 2 HB3 -0.03 0.12 0.12 -0.04 2.79 2.95 2bk9A1 ASN 2 HD21 -0.03 0.03 0.02 -0.04 7.03 7.01 2bk9A1 ASN 2 HD22 -0.03 0.10 0.05 -0.04 7.74 7.82 2bk9A1 SER 3 H -0.03 0.18 0.20 -0.55 8.46 8.27 2bk9A1 SER 3 HA -0.04 0.18 0.34 -0.75 4.49 4.22 2bk9A1 SER 3 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 2bk9A1 SER 3 HB3 -0.03 0.00 0.15 -0.04 3.93 4.02 2bk9A1 SER 3 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 2bk9A1 SER 3 HB3 -0.03 0.00 0.15 -0.04 3.93 4.02 2bk9A1 ASP 4 H -0.03 0.07 -0.09 -0.55 8.40 7.80 2bk9A1 ASP 4 HA -0.02 0.13 0.49 -0.75 4.63 4.48 2bk9A1 ASP 4 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.65 2bk9A1 ASP 4 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 2bk9A1 GLU 5 H -0.05 0.09 -0.37 -0.55 8.60 7.72 2bk9A1 GLU 5 HA -0.07 0.05 0.36 -0.75 4.29 3.88 2bk9A1 GLU 5 HB2 -0.08 0.10 0.07 -0.04 2.09 2.13 2bk9A1 GLU 5 HB3 -0.11 0.07 -0.03 -0.04 1.99 1.88 2bk9A1 GLU 5 HG2 -0.05 0.04 0.01 -0.04 2.34 2.30 2bk9A1 GLU 5 HG3 -0.04 -0.10 -0.00 -0.04 2.34 2.15 2bk9A1 VAL 6 H -0.08 0.51 -0.15 -0.55 8.24 7.97 2bk9A1 VAL 6 HA -0.15 0.04 0.49 -0.75 4.13 3.76 2bk9A1 VAL 6 HB -0.06 0.07 0.08 -0.04 2.12 2.17 2bk9A1 VAL 6 HG13 -0.07 0.01 -0.25 -0.04 0.97 0.63 2bk9A1 VAL 6 HG23 -0.09 0.03 -0.08 -0.04 0.95 0.77 2bk9A1 GLN 7 H -0.05 0.47 -0.21 -0.55 8.47 8.13 2bk9A1 GLN 7 HA -0.01 0.06 0.41 -0.75 4.36 4.06 2bk9A1 GLN 7 HB2 -0.01 0.03 0.11 -0.04 2.15 2.23 2bk9A1 GLN 7 HB3 -0.01 0.05 0.15 -0.04 2.02 2.17 2bk9A1 GLN 7 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 2bk9A1 GLN 7 HG3 0.01 -0.02 -0.21 -0.04 2.39 2.14 2bk9A1 GLN 7 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2bk9A1 GLN 7 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2bk9A1 LEU 8 H -0.04 0.51 -0.16 -0.55 8.37 8.13 2bk9A1 LEU 8 HA 0.04 0.01 0.48 -0.75 4.35 4.13 2bk9A1 LEU 8 HB2 0.01 0.00 0.11 -0.04 1.64 1.71 2bk9A1 LEU 8 HB3 -0.05 0.00 0.18 -0.04 1.64 1.74 2bk9A1 LEU 8 HG 0.07 0.00 -0.26 -0.04 1.64 1.41 2bk9A1 LEU 8 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 2bk9A1 LEU 8 HD23 0.03 -0.04 -0.00 -0.04 0.89 0.84 2bk9A1 LEU 8 HB2 0.01 0.00 0.11 -0.04 1.64 1.71 2bk9A1 LEU 8 HB3 -0.05 0.00 0.18 -0.04 1.64 1.74 2bk9A1 LEU 8 HG 0.07 0.00 -0.26 -0.04 1.64 1.41 2bk9A1 LEU 8 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 2bk9A1 LEU 8 HD23 0.03 -0.04 -0.00 -0.04 0.89 0.84 2bk9A1 ILE 9 H -0.17 0.55 -0.17 -0.55 8.25 7.91 2bk9A1 ILE 9 HA -0.39 -0.02 0.44 -0.75 4.18 3.46 2bk9A1 ILE 9 HB -0.35 0.15 0.18 -0.04 1.89 1.83 2bk9A1 ILE 9 HG23 -0.87 -0.01 -0.09 -0.04 0.93 -0.08 2bk9A1 ILE 9 HG12 -0.92 0.00 -0.05 -0.04 1.49 0.47 2bk9A1 ILE 9 HG13 -0.39 0.00 0.09 -0.04 1.21 0.87 2bk9A1 ILE 9 HD13 -0.56 -0.01 -0.07 -0.04 0.88 0.20 2bk9A1 ILE 9 HG12 -0.92 0.00 -0.05 -0.04 1.49 0.47 2bk9A1 ILE 9 HG13 -0.39 0.00 0.09 -0.04 1.21 0.87 2bk9A1 ILE 9 HD13 -0.56 -0.01 -0.07 -0.04 0.88 0.20 2bk9A1 LYS 10 H -0.05 0.57 -0.11 -0.55 8.42 8.28 2bk9A1 LYS 10 HA 0.15 0.02 0.31 -0.75 4.32 4.04 2bk9A1 LYS 10 HB2 0.03 0.03 0.16 -0.04 1.87 2.05 2bk9A1 LYS 10 HB3 0.09 -0.04 -0.03 -0.04 1.79 1.77 2bk9A1 LYS 10 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 2bk9A1 LYS 10 HG3 -0.04 0.11 0.05 -0.04 1.46 1.54 2bk9A1 LYS 10 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.51 2bk9A1 LYS 10 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.59 2bk9A1 LYS 10 HE2 -0.01 0.18 -0.00 -0.04 2.99 3.12 2bk9A1 LYS 10 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 2bk9A1 LYS 11 H 0.09 0.61 -0.11 -0.55 8.42 8.46 2bk9A1 LYS 11 HA 0.11 0.03 0.42 -0.75 4.32 4.13 2bk9A1 LYS 11 HB2 0.08 0.05 0.15 -0.04 1.87 2.12 2bk9A1 LYS 11 HB3 0.08 -0.04 0.02 -0.04 1.79 1.80 2bk9A1 LYS 11 HG2 0.05 0.16 0.08 -0.04 1.46 1.71 2bk9A1 LYS 11 HG3 0.04 -0.07 0.00 -0.04 1.46 1.40 2bk9A1 LYS 11 HD2 0.06 0.01 -0.07 -0.04 1.69 1.65 2bk9A1 LYS 11 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.63 2bk9A1 LYS 11 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 2bk9A1 LYS 11 HE3 0.05 0.02 0.04 -0.04 2.99 3.06 2bk9A1 THR 12 H 0.24 0.62 -0.05 -0.55 8.28 8.54 2bk9A1 THR 12 HA 0.16 0.04 0.52 -0.75 4.39 4.37 2bk9A1 THR 12 HB 0.26 -0.04 0.06 -0.04 4.32 4.56 2bk9A1 THR 12 HG23 0.19 -0.03 0.04 -0.04 1.22 1.38 2bk9A1 TRP 13 H 0.59 0.56 -0.27 -0.55 7.97 8.31 2bk9A1 TRP 13 HA 0.21 -0.03 0.39 -0.75 4.62 4.43 2bk9A1 TRP 13 HB2 0.55 0.01 0.08 -0.04 3.23 3.83 2bk9A1 TRP 13 HB3 0.20 0.20 0.09 -0.04 3.23 3.69 2bk9A1 TRP 13 HD1 0.12 0.06 -0.10 -0.04 7.22 7.26 2bk9A1 TRP 13 HE1 0.13 -0.02 -0.04 -0.04 10.20 10.23 2bk9A1 TRP 13 HE3 0.09 0.02 -0.00 -0.04 7.59 7.65 2bk9A1 TRP 13 HZ2 0.17 0.13 -0.00 -0.04 7.44 7.70 2bk9A1 TRP 13 HZ3 -0.12 -0.01 -0.06 -0.04 7.13 6.89 2bk9A1 TRP 13 HH2 0.11 -0.01 -0.00 -0.04 7.19 7.24 2bk9A1 GLU 14 H 0.19 0.39 -0.42 -0.55 8.60 8.22 2bk9A1 GLU 14 HA -0.10 -0.02 0.23 -0.75 4.29 3.64 2bk9A1 GLU 14 HB2 0.04 0.16 0.08 -0.04 2.09 2.33 2bk9A1 GLU 14 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.86 2bk9A1 GLU 14 HG2 0.07 -0.07 0.03 -0.04 2.34 2.32 2bk9A1 GLU 14 HG3 0.13 0.27 0.16 -0.04 2.34 2.86 2bk9A1 ILE 15 H -0.01 0.33 -0.37 -0.55 8.25 7.64 2bk9A1 ILE 15 HA -0.08 0.02 0.51 -0.75 4.18 3.88 2bk9A1 ILE 15 HB -0.04 0.15 0.12 -0.04 1.89 2.08 2bk9A1 ILE 15 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.39 2bk9A1 ILE 15 HG13 -0.00 -0.03 0.02 -0.04 1.21 1.16 2bk9A1 ILE 15 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2bk9A1 ILE 15 HD13 0.00 -0.00 0.06 -0.04 0.88 0.90 2bk9A1 PRO 16 HA -0.18 0.03 0.32 -0.51 4.44 4.10 2bk9A1 PRO 16 HB2 -0.29 -0.01 -0.08 -0.04 2.28 1.86 2bk9A1 PRO 16 HB3 -0.16 -0.01 0.05 -0.04 2.02 1.86 2bk9A1 PRO 16 HG2 -0.33 0.09 0.09 -0.04 2.03 1.84 2bk9A1 PRO 16 HG3 -0.12 -0.01 0.03 -0.04 2.03 1.89 2bk9A1 PRO 16 HD2 -0.08 0.24 0.08 -0.04 3.68 3.88 2bk9A1 PRO 16 HD3 -0.10 0.08 0.02 -0.04 3.65 3.61 2bk9A1 VAL 17 H -0.78 0.63 -0.25 -0.55 8.24 7.29 2bk9A1 VAL 17 HA -0.58 -0.01 0.36 -0.75 4.13 3.14 2bk9A1 VAL 17 HB -2.39 0.04 0.01 -0.04 2.12 -0.26 2bk9A1 VAL 17 HG13 -0.42 0.02 -0.17 -0.04 0.97 0.35 2bk9A1 VAL 17 HG23 -0.16 -0.03 0.00 -0.04 0.95 0.73 2bk9A1 ALA 18 H -0.24 0.44 -0.48 -0.55 8.40 7.57 2bk9A1 ALA 18 HA -0.11 -0.01 0.47 -0.75 4.34 3.95 2bk9A1 ALA 18 HB3 -0.09 0.04 0.14 -0.04 1.41 1.46 2bk9A1 THR 19 H -0.15 0.41 -0.49 -0.55 8.28 7.50 2bk9A1 THR 19 HA -0.06 0.15 0.82 -0.75 4.39 4.54 2bk9A1 THR 19 HB -0.04 -0.22 0.14 -0.04 4.32 4.15 2bk9A1 THR 19 HG23 -0.05 0.03 -0.12 -0.04 1.22 1.04 2bk9A1 PRO 20 HA -0.06 0.09 0.34 -0.51 4.44 4.31 2bk9A1 PRO 20 HB2 -0.00 -0.03 0.06 -0.04 2.28 2.27 2bk9A1 PRO 20 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2bk9A1 PRO 20 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 2bk9A1 PRO 20 HG3 -0.06 0.15 0.07 -0.04 2.03 2.15 2bk9A1 PRO 20 HD2 -0.04 0.02 0.09 -0.04 3.68 3.71 2bk9A1 PRO 20 HD3 -0.08 0.41 -0.43 -0.04 3.65 3.52 2bk9A1 THR 21 H -0.01 0.15 -0.21 -0.55 8.28 7.67 2bk9A1 THR 21 HA 0.02 0.08 0.34 -0.75 4.39 4.08 2bk9A1 THR 21 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 2bk9A1 THR 21 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2bk9A1 ASP 22 H -0.01 0.13 -0.10 -0.55 8.40 7.87 2bk9A1 ASP 22 HA 0.02 0.05 0.40 -0.75 4.63 4.34 2bk9A1 ASP 22 HB2 -0.02 0.07 0.11 -0.04 2.71 2.82 2bk9A1 ASP 22 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 2bk9A1 SER 23 H -0.03 0.65 -0.09 -0.55 8.46 8.44 2bk9A1 SER 23 HA -0.03 0.02 0.46 -0.75 4.49 4.18 2bk9A1 SER 23 HB2 -0.08 0.06 0.06 -0.04 3.95 3.95 2bk9A1 SER 23 HB3 -0.08 -0.08 -0.02 -0.04 3.93 3.71 2bk9A1 GLY 24 H 0.00 0.68 -0.06 -0.55 8.43 8.50 2bk9A1 GLY 24 HA2 0.00 0.14 0.25 -0.51 4.01 3.89 2bk9A1 GLY 24 HA3 0.02 0.00 0.54 -0.51 4.01 4.06 2bk9A1 ALA 25 H 0.06 0.56 -0.22 -0.55 8.40 8.26 2bk9A1 ALA 25 HA 0.29 -0.03 0.44 -0.75 4.34 4.29 2bk9A1 ALA 25 HB3 0.18 0.02 0.10 -0.04 1.41 1.67 2bk9A1 ALA 26 H 0.05 0.57 -0.20 -0.55 8.40 8.26 2bk9A1 ALA 26 HA 0.06 -0.01 0.45 -0.75 4.34 4.09 2bk9A1 ALA 26 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 2bk9A1 ILE 27 H 0.02 0.48 -0.15 -0.55 8.25 8.05 2bk9A1 ILE 27 HA 0.02 0.03 0.45 -0.75 4.18 3.93 2bk9A1 ILE 27 HB 0.00 0.15 0.20 -0.04 1.89 2.20 2bk9A1 ILE 27 HG12 -0.03 -0.05 -0.00 -0.04 1.49 1.38 2bk9A1 ILE 27 HG13 -0.01 0.12 0.08 -0.04 1.21 1.36 2bk9A1 ILE 27 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 2bk9A1 ILE 27 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 2bk9A1 LEU 28 H 0.03 0.61 -0.06 -0.55 8.37 8.40 2bk9A1 LEU 28 HA -0.07 0.04 0.31 -0.75 4.35 3.88 2bk9A1 LEU 28 HB2 -0.28 0.00 0.09 -0.04 1.64 1.40 2bk9A1 LEU 28 HB3 -0.10 0.00 -0.04 -0.04 1.64 1.46 2bk9A1 LEU 28 HG -0.11 0.00 0.01 -0.04 1.64 1.50 2bk9A1 LEU 28 HD13 -0.34 0.00 -0.14 -0.04 0.93 0.41 2bk9A1 LEU 28 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.69 2bk9A1 LEU 28 HB2 -0.28 0.00 0.09 -0.04 1.64 1.40 2bk9A1 LEU 28 HB3 -0.10 0.00 -0.04 -0.04 1.64 1.46 2bk9A1 LEU 28 HG -0.11 0.00 0.01 -0.04 1.64 1.50 2bk9A1 LEU 28 HD13 -0.34 0.00 -0.14 -0.04 0.93 0.41 2bk9A1 LEU 28 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.69 2bk9A1 THR 29 H 0.29 0.72 -0.02 -0.55 8.28 8.72 2bk9A1 THR 29 HA 0.35 0.01 0.55 -0.75 4.39 4.54 2bk9A1 THR 29 HB 0.10 -0.06 0.03 -0.04 4.32 4.35 2bk9A1 THR 29 HG23 0.10 0.01 0.04 -0.04 1.22 1.33 2bk9A1 GLN 30 H 0.11 0.49 -0.33 -0.55 8.47 8.19 2bk9A1 GLN 30 HA 0.06 -0.01 0.42 -0.75 4.36 4.06 2bk9A1 GLN 30 HB2 0.05 0.02 0.12 -0.04 2.15 2.30 2bk9A1 GLN 30 HB3 0.08 0.14 0.16 -0.04 2.02 2.36 2bk9A1 GLN 30 HG2 0.08 -0.02 -0.20 -0.04 2.40 2.22 2bk9A1 GLN 30 HG3 0.02 -0.06 0.04 -0.04 2.39 2.35 2bk9A1 GLN 30 HE21 0.03 0.10 0.00 -0.04 6.97 7.06 2bk9A1 GLN 30 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 2bk9A1 PHE 31 H 0.18 0.60 -0.09 -0.55 8.34 8.48 2bk9A1 PHE 31 HA 0.18 -0.00 0.42 -0.75 4.62 4.47 2bk9A1 PHE 31 HB2 -0.04 0.04 0.11 -0.04 3.15 3.22 2bk9A1 PHE 31 HB3 -0.38 0.13 0.16 -0.04 3.06 2.93 2bk9A1 PHE 31 HD2 -0.34 0.01 -0.12 -0.04 7.28 6.79 2bk9A1 PHE 31 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 2bk9A1 PHE 31 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.23 2bk9A1 PHE 32 H 0.04 0.54 -0.21 -0.55 8.34 8.15 2bk9A1 PHE 32 HA -0.09 0.08 0.24 -0.75 4.62 4.10 2bk9A1 PHE 32 HB2 0.13 0.07 0.07 -0.04 3.15 3.38 2bk9A1 PHE 32 HB3 0.07 -0.04 0.00 -0.04 3.06 3.06 2bk9A1 PHE 32 HD2 0.15 -0.03 -0.13 -0.04 7.28 7.23 2bk9A1 PHE 32 HE2 0.31 -0.02 -0.24 -0.04 7.38 7.39 2bk9A1 PHE 32 HZ -0.23 -0.02 -0.10 -0.04 7.32 6.93 2bk9A1 ASN 33 H 0.13 0.58 -0.16 -0.55 8.53 8.53 2bk9A1 ASN 33 HA 0.04 -0.01 0.51 -0.75 4.76 4.54 2bk9A1 ASN 33 HB2 0.05 0.07 0.11 -0.04 2.88 3.07 2bk9A1 ASN 33 HB3 -0.00 0.03 0.14 -0.04 2.79 2.92 2bk9A1 ASN 33 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2bk9A1 ASN 33 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.59 2bk9A1 ARG 34 H -0.13 0.61 -0.08 -0.55 8.46 8.31 2bk9A1 ARG 34 HA -0.33 0.01 0.54 -0.75 4.34 3.81 2bk9A1 ARG 34 HB2 -0.75 0.13 0.12 -0.04 1.90 1.35 2bk9A1 ARG 34 HB3 -1.44 -0.08 0.02 -0.04 1.80 0.26 2bk9A1 ARG 34 HG2 -0.24 -0.05 0.02 -0.04 1.67 1.36 2bk9A1 ARG 34 HG3 -0.15 0.09 0.07 -0.04 1.67 1.63 2bk9A1 ARG 34 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.12 2bk9A1 ARG 34 HD3 -0.20 -0.04 -0.00 -0.04 3.22 2.93 2bk9A1 PHE 35 H -0.12 0.46 -0.33 -0.55 8.34 7.80 2bk9A1 PHE 35 HA -0.03 0.11 0.83 -0.75 4.62 4.78 2bk9A1 PHE 35 HB2 -0.33 0.13 0.20 -0.04 3.15 3.11 2bk9A1 PHE 35 HB3 -0.09 -0.12 0.12 -0.04 3.06 2.92 2bk9A1 PHE 35 HD2 0.06 0.04 0.00 -0.04 7.28 7.34 2bk9A1 PHE 35 HE2 0.09 0.02 -0.01 -0.04 7.38 7.43 2bk9A1 PHE 35 HZ 0.07 -0.03 -0.01 -0.04 7.32 7.31 2bk9A1 PRO 36 HA 0.10 0.16 0.41 -0.51 4.44 4.60 2bk9A1 PRO 36 HB2 0.02 -0.04 0.01 -0.04 2.28 2.23 2bk9A1 PRO 36 HB3 0.03 0.13 0.15 -0.04 2.02 2.29 2bk9A1 PRO 36 HG2 0.03 -0.08 0.05 -0.04 2.03 2.00 2bk9A1 PRO 36 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2bk9A1 PRO 36 HD2 0.02 0.13 0.03 -0.04 3.68 3.82 2bk9A1 PRO 36 HD3 -0.02 0.34 -0.40 -0.04 3.65 3.53 2bk9A1 SER 37 H 0.06 0.12 -0.30 -0.55 8.46 7.80 2bk9A1 SER 37 HA 0.02 0.07 0.38 -0.75 4.49 4.21 2bk9A1 SER 37 HB2 0.02 0.02 0.07 -0.04 3.95 4.03 2bk9A1 SER 37 HB3 0.04 0.00 0.09 -0.04 3.93 4.02 2bk9A1 ASN 38 H 0.03 0.43 -0.28 -0.55 8.53 8.17 2bk9A1 ASN 38 HA 0.09 0.04 0.31 -0.75 4.76 4.45 2bk9A1 ASN 38 HB2 -0.14 0.17 0.02 -0.04 2.88 2.89 2bk9A1 ASN 38 HB3 0.27 -0.03 0.01 -0.04 2.79 3.00 2bk9A1 ASN 38 HD21 -0.37 0.46 0.14 -0.04 7.03 7.21 2bk9A1 ASN 38 HD22 -0.16 -0.11 0.04 -0.04 7.74 7.48 2bk9A1 LEU 39 H 0.09 0.43 -0.25 -0.55 8.37 8.10 2bk9A1 LEU 39 HA -0.32 -0.03 0.41 -0.75 4.35 3.65 2bk9A1 LEU 39 HB2 -0.08 0.00 0.19 -0.04 1.64 1.71 2bk9A1 LEU 39 HB3 -0.12 0.00 -0.04 -0.04 1.64 1.44 2bk9A1 LEU 39 HG -0.72 0.00 0.04 -0.04 1.64 0.92 2bk9A1 LEU 39 HD13 -0.09 0.05 0.02 -0.04 0.93 0.87 2bk9A1 LEU 39 HD23 -0.47 -0.03 -0.07 -0.04 0.89 0.27 2bk9A1 LEU 39 HB2 -0.08 0.00 0.19 -0.04 1.64 1.71 2bk9A1 LEU 39 HB3 -0.12 0.00 -0.04 -0.04 1.64 1.44 2bk9A1 LEU 39 HG -0.72 0.00 0.04 -0.04 1.64 0.92 2bk9A1 LEU 39 HD13 -0.09 0.05 0.02 -0.04 0.93 0.87 2bk9A1 LEU 39 HD23 -0.47 -0.03 -0.07 -0.04 0.89 0.27 2bk9A1 GLU 40 H 0.00 0.43 -0.28 -0.55 8.60 8.21 2bk9A1 GLU 40 HA -0.05 0.01 0.34 -0.75 4.29 3.83 2bk9A1 GLU 40 HB2 -0.01 0.15 0.10 -0.04 2.09 2.28 2bk9A1 GLU 40 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.96 2bk9A1 GLU 40 HG2 -0.01 0.09 0.11 -0.04 2.34 2.50 2bk9A1 GLU 40 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 2bk9A1 LYS 41 H -0.01 0.37 -0.42 -0.55 8.42 7.81 2bk9A1 LYS 41 HA -0.14 0.06 0.51 -0.75 4.32 4.00 2bk9A1 LYS 41 HB2 -0.29 0.08 0.05 -0.04 1.87 1.66 2bk9A1 LYS 41 HB3 -0.33 -0.03 0.10 -0.04 1.79 1.49 2bk9A1 LYS 41 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 2bk9A1 LYS 41 HG3 -0.06 -0.07 0.04 -0.04 1.46 1.34 2bk9A1 LYS 41 HD2 -0.10 0.14 0.08 -0.04 1.69 1.77 2bk9A1 LYS 41 HD3 -0.07 -0.07 -0.03 -0.04 1.68 1.47 2bk9A1 LYS 41 HE2 -0.02 -0.14 -0.00 -0.04 2.99 2.78 2bk9A1 LYS 41 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2bk9A1 PHE 42 H -0.08 0.51 -0.25 -0.55 8.34 7.98 2bk9A1 PHE 42 HA -0.27 0.18 0.71 -0.75 4.62 4.49 2bk9A1 PHE 42 HB2 -1.05 0.15 0.02 -0.04 3.15 2.22 2bk9A1 PHE 42 HB3 -1.64 -0.21 -0.04 -0.04 3.06 1.13 2bk9A1 PHE 42 HD2 -0.09 0.05 -0.02 -0.04 7.28 7.18 2bk9A1 PHE 42 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.38 2bk9A1 PHE 42 HZ -0.68 -0.01 -0.06 -0.04 7.32 6.53 2bk9A1 PRO 43 HA -0.03 0.15 0.30 -0.51 4.44 4.35 2bk9A1 PRO 43 HB2 0.08 -0.02 0.02 -0.04 2.28 2.32 2bk9A1 PRO 43 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 2bk9A1 PRO 43 HG2 0.18 -0.08 0.08 -0.04 2.03 2.17 2bk9A1 PRO 43 HG3 0.09 0.08 0.09 -0.04 2.03 2.25 2bk9A1 PRO 43 HD2 0.09 0.07 0.21 -0.04 3.68 4.01 2bk9A1 PRO 43 HD3 -0.01 0.25 0.20 -0.04 3.65 4.05 2bk9A1 PHE 44 H -0.44 0.11 -0.33 -0.55 8.34 7.14 2bk9A1 PHE 44 HA 0.01 0.12 0.61 -0.75 4.62 4.60 2bk9A1 PHE 44 HB2 -0.02 0.02 0.16 -0.04 3.15 3.27 2bk9A1 PHE 44 HB3 0.04 -0.09 0.04 -0.04 3.06 3.01 2bk9A1 PHE 44 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.05 2bk9A1 PHE 44 HE2 -0.34 0.06 -0.20 -0.04 7.38 6.87 2bk9A1 PHE 44 HZ -1.13 0.05 -0.06 -0.04 7.32 6.14 2bk9A1 ARG 45 H -0.10 0.43 -0.52 -0.55 8.46 7.72 2bk9A1 ARG 45 HA -0.10 0.05 0.21 -0.75 4.34 3.75 2bk9A1 ARG 45 HB2 -0.05 -0.10 -0.13 -0.04 1.90 1.58 2bk9A1 ARG 45 HB3 -0.09 0.31 0.10 -0.04 1.80 2.08 2bk9A1 ARG 45 HG2 -0.04 0.04 -0.00 -0.04 1.67 1.62 2bk9A1 ARG 45 HG3 -0.02 -0.09 -0.14 -0.04 1.67 1.38 2bk9A1 ARG 45 HD2 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2bk9A1 ARG 45 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.06 2bk9A1 ASP 46 H 0.02 0.08 -0.38 -0.55 8.40 7.57 2bk9A1 ASP 46 HA -0.00 0.18 0.70 -0.75 4.63 4.75 2bk9A1 ASP 46 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.67 2bk9A1 ASP 46 HB3 0.00 -0.03 0.11 -0.04 2.70 2.75 2bk9A1 VAL 47 H 0.05 0.54 -0.22 -0.55 8.24 8.07 2bk9A1 VAL 47 HA 0.00 0.06 0.56 -0.75 4.13 4.00 2bk9A1 VAL 47 HB 0.04 0.12 0.09 -0.04 2.12 2.32 2bk9A1 VAL 47 HG13 -0.07 0.00 -0.25 -0.04 0.97 0.61 2bk9A1 VAL 47 HG23 0.07 -0.04 0.02 -0.04 0.95 0.96 2bk9A1 PRO 48 HA -0.02 0.11 0.38 -0.51 4.44 4.40 2bk9A1 PRO 48 HB2 -0.03 -0.15 -0.02 -0.04 2.28 2.04 2bk9A1 PRO 48 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 2bk9A1 PRO 48 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 2bk9A1 PRO 48 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 2bk9A1 PRO 48 HD2 -0.03 0.03 0.17 -0.04 3.68 3.81 2bk9A1 PRO 48 HD3 -0.01 0.30 0.28 -0.04 3.65 4.17 2bk9A1 LEU 49 H -0.02 0.18 0.16 -0.55 8.37 8.14 2bk9A1 LEU 49 HA -0.03 0.14 0.30 -0.75 4.35 4.01 2bk9A1 LEU 49 HB2 -0.01 0.03 0.18 -0.04 1.64 1.81 2bk9A1 LEU 49 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 2bk9A1 LEU 49 HG 0.02 -0.02 -0.03 -0.04 1.64 1.58 2bk9A1 LEU 49 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 2bk9A1 LEU 49 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 2bk9A1 GLU 50 H -0.04 0.08 -0.18 -0.55 8.60 7.92 2bk9A1 GLU 50 HA -0.05 0.11 0.45 -0.75 4.29 4.03 2bk9A1 GLU 50 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 2bk9A1 GLU 50 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.98 2bk9A1 GLU 50 HG2 -0.04 0.05 -0.34 -0.04 2.34 1.97 2bk9A1 GLU 50 HG3 -0.03 0.03 -0.06 -0.04 2.34 2.24 2bk9A1 GLU 51 H -0.08 0.44 -0.49 -0.55 8.60 7.93 2bk9A1 GLU 51 HA -0.10 0.12 0.74 -0.75 4.29 4.30 2bk9A1 GLU 51 HB2 -0.07 0.12 -0.00 -0.04 2.09 2.10 2bk9A1 GLU 51 HB3 -0.07 -0.04 0.07 -0.04 1.99 1.91 2bk9A1 GLU 51 HG2 -0.05 0.04 -0.07 -0.04 2.34 2.22 2bk9A1 GLU 51 HG3 -0.05 -0.09 -0.16 -0.04 2.34 2.00 2bk9A1 LEU 52 H -0.21 0.46 -0.18 -0.55 8.37 7.90 2bk9A1 LEU 52 HA -0.39 0.01 0.30 -0.75 4.35 3.52 2bk9A1 LEU 52 HB2 -0.47 0.09 0.11 -0.04 1.64 1.33 2bk9A1 LEU 52 HB3 -1.12 -0.07 -0.06 -0.04 1.64 0.36 2bk9A1 LEU 52 HG -0.14 0.12 -0.10 -0.04 1.64 1.47 2bk9A1 LEU 52 HD13 0.09 0.01 -0.00 -0.04 0.93 0.98 2bk9A1 LEU 52 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 2bk9A1 SER 53 H -0.40 0.19 -0.27 -0.55 8.46 7.43 2bk9A1 SER 53 HA -0.52 0.06 0.31 -0.75 4.49 3.58 2bk9A1 SER 53 HB2 -0.03 0.00 0.05 -0.04 3.95 3.93 2bk9A1 SER 53 HB3 -0.16 0.01 0.04 -0.04 3.93 3.77 2bk9A1 GLY 54 H -0.18 0.30 -0.52 -0.55 8.43 7.49 2bk9A1 GLY 54 HA2 -0.07 0.00 0.28 -0.51 4.01 3.71 2bk9A1 GLY 54 HA3 -0.05 0.08 0.61 -0.51 4.01 4.14 2bk9A1 ASN 55 H -0.18 0.57 -0.24 -0.55 8.53 8.13 2bk9A1 ASN 55 HA -0.02 0.08 0.59 -0.75 4.76 4.66 2bk9A1 ASN 55 HB2 -0.10 0.09 0.08 -0.04 2.88 2.91 2bk9A1 ASN 55 HB3 -0.23 0.14 0.22 -0.04 2.79 2.88 2bk9A1 ASN 55 HD21 0.04 0.10 0.03 -0.04 7.03 7.16 2bk9A1 ASN 55 HD22 0.13 0.00 0.01 -0.04 7.74 7.84 2bk9A1 ALA 56 H 0.03 0.19 0.20 -0.55 8.40 8.28 2bk9A1 ALA 56 HA 0.05 0.13 0.29 -0.75 4.34 4.06 2bk9A1 ALA 56 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2bk9A1 ARG 57 H 0.11 0.09 -0.09 -0.55 8.46 8.02 2bk9A1 ARG 57 HA 0.16 0.13 0.55 -0.75 4.34 4.43 2bk9A1 ARG 57 HB2 0.35 -0.03 0.07 -0.04 1.90 2.24 2bk9A1 ARG 57 HB3 0.38 0.07 0.02 -0.04 1.80 2.23 2bk9A1 ARG 57 HG2 0.16 0.06 0.01 -0.04 1.67 1.85 2bk9A1 ARG 57 HG3 0.14 -0.06 0.01 -0.04 1.67 1.71 2bk9A1 ARG 57 HD2 0.16 -0.01 0.01 -0.04 3.22 3.34 2bk9A1 ARG 57 HD3 0.18 0.04 0.02 -0.04 3.22 3.43 2bk9A1 PHE 58 H -0.11 0.08 -0.22 -0.55 8.34 7.53 2bk9A1 PHE 58 HA -0.46 0.05 0.55 -0.75 4.62 4.00 2bk9A1 PHE 58 HB2 -1.35 -0.05 0.09 -0.04 3.15 1.80 2bk9A1 PHE 58 HB3 -0.39 0.25 0.16 -0.04 3.06 3.04 2bk9A1 PHE 58 HD2 -0.27 0.06 -0.20 -0.04 7.28 6.82 2bk9A1 PHE 58 HE2 0.14 0.02 -0.18 -0.04 7.38 7.32 2bk9A1 PHE 58 HZ 0.04 0.00 -0.02 -0.04 7.32 7.31 2bk9A1 ARG 59 H 0.13 0.56 -0.19 -0.55 8.46 8.41 2bk9A1 ARG 59 HA 0.08 -0.00 0.32 -0.75 4.34 3.99 2bk9A1 ARG 59 HB2 0.07 0.00 0.13 -0.04 1.90 2.06 2bk9A1 ARG 59 HB3 0.06 0.00 0.01 -0.04 1.80 1.83 2bk9A1 ARG 59 HG2 0.11 0.00 0.02 -0.04 1.67 1.77 2bk9A1 ARG 59 HG3 0.15 0.00 -0.05 -0.04 1.67 1.73 2bk9A1 ARG 59 HD2 0.04 -0.10 -0.27 -0.04 3.22 2.85 2bk9A1 ARG 59 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 2bk9A1 ARG 59 HB2 0.07 0.00 0.13 -0.04 1.90 2.06 2bk9A1 ARG 59 HB3 0.06 0.00 0.01 -0.04 1.80 1.83 2bk9A1 ARG 59 HG2 0.11 0.00 0.02 -0.04 1.67 1.77 2bk9A1 ARG 59 HG3 0.15 0.00 -0.05 -0.04 1.67 1.73 2bk9A1 ARG 59 HD2 0.04 -0.10 -0.27 -0.04 3.22 2.85 2bk9A1 ARG 59 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 2bk9A1 ALA 60 H 0.07 0.42 -0.22 -0.55 8.40 8.12 2bk9A1 ALA 60 HA 0.04 0.01 0.40 -0.75 4.34 4.04 2bk9A1 ALA 60 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 2bk9A1 HIS 61 H 0.14 0.50 -0.13 -0.55 8.41 8.38 2bk9A1 HIS 61 HA 0.09 0.04 0.52 -0.75 4.63 4.52 2bk9A1 HIS 61 HB2 0.23 0.04 0.12 -0.04 3.26 3.60 2bk9A1 HIS 61 HB3 -0.06 0.05 0.09 -0.04 3.20 3.23 2bk9A1 HIS 61 HD2 0.33 0.02 -0.01 -0.04 6.97 7.26 2bk9A1 HIS 61 HE1 0.17 -0.01 -0.06 -0.04 7.75 7.80 2bk9A1 ALA 62 H -0.17 0.69 -0.09 -0.55 8.40 8.28 2bk9A1 ALA 62 HA -0.11 0.02 0.43 -0.75 4.34 3.94 2bk9A1 ALA 62 HB3 -0.25 -0.02 -0.09 -0.04 1.41 1.02 2bk9A1 GLY 63 H -0.02 0.62 -0.20 -0.55 8.43 8.29 2bk9A1 GLY 63 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 2bk9A1 GLY 63 HA3 0.02 -0.01 0.49 -0.51 4.01 4.00 2bk9A1 ARG 64 H -0.04 0.50 -0.19 -0.55 8.46 8.18 2bk9A1 ARG 64 HA -0.02 -0.02 0.45 -0.75 4.34 4.00 2bk9A1 ARG 64 HB2 -0.19 0.15 0.21 -0.04 1.90 2.03 2bk9A1 ARG 64 HB3 -0.11 -0.05 -0.04 -0.04 1.80 1.57 2bk9A1 ARG 64 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.57 2bk9A1 ARG 64 HG3 -0.01 0.11 0.07 -0.04 1.67 1.81 2bk9A1 ARG 64 HD2 0.06 -0.01 -0.11 -0.04 3.22 3.12 2bk9A1 ARG 64 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 2bk9A1 ILE 65 H -0.08 0.53 -0.16 -0.55 8.25 7.99 2bk9A1 ILE 65 HA 0.12 0.01 0.46 -0.75 4.18 4.01 2bk9A1 ILE 65 HB 0.05 0.16 0.18 -0.04 1.89 2.25 2bk9A1 ILE 65 HG12 0.09 -0.04 0.01 -0.04 1.49 1.51 2bk9A1 ILE 65 HG13 -0.21 0.15 0.07 -0.04 1.21 1.18 2bk9A1 ILE 65 HG23 0.27 -0.02 -0.10 -0.04 0.93 1.04 2bk9A1 ILE 65 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 2bk9A1 ILE 66 H 0.12 0.43 -0.15 -0.55 8.25 8.10 2bk9A1 ILE 66 HA 0.48 0.01 0.46 -0.75 4.18 4.37 2bk9A1 ILE 66 HB 0.11 0.10 0.18 -0.04 1.89 2.24 2bk9A1 ILE 66 HG12 0.09 0.17 0.13 -0.04 1.49 1.83 2bk9A1 ILE 66 HG13 0.03 -0.00 0.10 -0.04 1.21 1.30 2bk9A1 ILE 66 HG23 0.14 -0.01 -0.06 -0.04 0.93 0.96 2bk9A1 ILE 66 HD13 0.13 -0.02 -0.17 -0.04 0.88 0.78 2bk9A1 ARG 67 H 0.12 0.67 -0.07 -0.55 8.46 8.62 2bk9A1 ARG 67 HA 0.18 0.01 0.41 -0.75 4.34 4.18 2bk9A1 ARG 67 HB2 0.04 0.09 0.14 -0.04 1.90 2.13 2bk9A1 ARG 67 HB3 0.05 -0.05 0.02 -0.04 1.80 1.77 2bk9A1 ARG 67 HG2 0.08 -0.03 0.02 -0.04 1.67 1.70 2bk9A1 ARG 67 HG3 0.07 0.10 0.06 -0.04 1.67 1.86 2bk9A1 ARG 67 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 2bk9A1 ARG 67 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 2bk9A1 VAL 68 H 0.04 0.68 -0.10 -0.55 8.24 8.31 2bk9A1 VAL 68 HA -0.14 0.01 0.56 -0.75 4.13 3.81 2bk9A1 VAL 68 HB -0.18 0.11 0.14 -0.04 2.12 2.15 2bk9A1 VAL 68 HG13 -0.94 -0.02 -0.09 -0.04 0.97 -0.12 2bk9A1 VAL 68 HG23 -0.20 -0.02 0.03 -0.04 0.95 0.72 2bk9A1 PHE 69 H 0.30 0.58 -0.10 -0.55 8.34 8.57 2bk9A1 PHE 69 HA 0.15 -0.01 0.61 -0.75 4.62 4.62 2bk9A1 PHE 69 HB2 0.16 0.19 0.18 -0.04 3.15 3.63 2bk9A1 PHE 69 HB3 -0.52 -0.05 -0.01 -0.04 3.06 2.45 2bk9A1 PHE 69 HD2 0.11 0.11 0.02 -0.04 7.28 7.48 2bk9A1 PHE 69 HE2 0.14 -0.03 -0.05 -0.04 7.38 7.41 2bk9A1 PHE 69 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.27 2bk9A1 ASP 70 H 0.37 0.57 -0.19 -0.55 8.40 8.61 2bk9A1 ASP 70 HA 0.30 -0.01 0.34 -0.75 4.63 4.51 2bk9A1 ASP 70 HB2 0.65 0.08 0.10 -0.04 2.71 3.50 2bk9A1 ASP 70 HB3 0.27 0.09 0.15 -0.04 2.70 3.17 2bk9A1 GLU 71 H 0.08 0.65 -0.09 -0.55 8.60 8.69 2bk9A1 GLU 71 HA 0.04 0.00 0.42 -0.75 4.29 4.00 2bk9A1 GLU 71 HB2 -0.06 0.13 0.19 -0.04 2.09 2.31 2bk9A1 GLU 71 HB3 -0.04 -0.06 0.00 -0.04 1.99 1.84 2bk9A1 GLU 71 HG2 0.02 0.10 0.09 -0.04 2.34 2.52 2bk9A1 GLU 71 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.22 2bk9A1 SER 72 H 0.01 0.47 -0.34 -0.55 8.46 8.05 2bk9A1 SER 72 HA 0.05 -0.01 0.39 -0.75 4.49 4.17 2bk9A1 SER 72 HB2 0.08 0.14 0.19 -0.04 3.95 4.31 2bk9A1 SER 72 HB3 0.16 -0.10 0.02 -0.04 3.93 3.97 2bk9A1 ILE 73 H -0.07 0.63 -0.06 -0.55 8.25 8.19 2bk9A1 ILE 73 HA -0.13 -0.04 0.38 -0.75 4.18 3.64 2bk9A1 ILE 73 HB -0.26 0.13 0.12 -0.04 1.89 1.84 2bk9A1 ILE 73 HG12 -0.41 -0.09 -0.03 -0.04 1.49 0.92 2bk9A1 ILE 73 HG13 -0.24 0.01 0.03 -0.04 1.21 0.97 2bk9A1 ILE 73 HG23 -0.11 -0.01 -0.11 -0.04 0.93 0.66 2bk9A1 ILE 73 HD13 -1.09 -0.01 -0.11 -0.04 0.88 -0.38 2bk9A1 GLN 74 H 0.02 0.50 -0.30 -0.55 8.47 8.14 2bk9A1 GLN 74 HA 0.03 -0.00 0.36 -0.75 4.36 4.00 2bk9A1 GLN 74 HB2 0.03 0.19 0.10 -0.04 2.15 2.43 2bk9A1 GLN 74 HB3 0.03 -0.08 -0.01 -0.04 2.02 1.91 2bk9A1 GLN 74 HG2 0.08 -0.07 0.02 -0.04 2.40 2.38 2bk9A1 GLN 74 HG3 0.11 0.18 0.04 -0.04 2.39 2.68 2bk9A1 GLN 74 HE21 0.15 0.00 -0.11 -0.04 6.97 6.97 2bk9A1 GLN 74 HE22 0.09 -0.05 -0.09 -0.04 7.69 7.60 2bk9A1 VAL 75 H -0.01 0.37 -0.42 -0.55 8.24 7.63 2bk9A1 VAL 75 HA -0.01 0.09 0.61 -0.75 4.13 4.07 2bk9A1 VAL 75 HB -0.01 -0.11 0.05 -0.04 2.12 2.01 2bk9A1 VAL 75 HG13 0.00 0.06 -0.03 -0.04 0.97 0.96 2bk9A1 VAL 75 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 2bk9A1 LEU 76 H -0.04 0.42 -0.26 -0.55 8.37 7.93 2bk9A1 LEU 76 HA -0.07 -0.10 0.34 -0.75 4.35 3.77 2bk9A1 LEU 76 HB2 -0.09 0.14 0.09 -0.04 1.64 1.74 2bk9A1 LEU 76 HB3 -0.11 -0.10 0.01 -0.04 1.64 1.39 2bk9A1 LEU 76 HG -0.09 0.21 0.15 -0.04 1.64 1.86 2bk9A1 LEU 76 HD13 -0.20 -0.02 0.02 -0.04 0.93 0.69 2bk9A1 LEU 76 HD23 -0.11 -0.03 -0.03 -0.04 0.89 0.67 2bk9A1 GLY 77 H -0.07 0.09 0.19 -0.55 8.43 8.09 2bk9A1 GLY 77 HA2 -0.04 0.06 0.44 -0.51 4.01 3.96 2bk9A1 GLY 77 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.79 2bk9A1 GLN 78 H -0.03 0.37 -0.33 -0.55 8.47 7.93 2bk9A1 GLN 78 HA -0.02 0.10 0.86 -0.75 4.36 4.55 2bk9A1 GLN 78 HB2 -0.01 0.18 -0.06 -0.04 2.15 2.21 2bk9A1 GLN 78 HB3 -0.01 -0.10 0.09 -0.04 2.02 1.96 2bk9A1 GLN 78 HG2 -0.02 0.11 -0.35 -0.04 2.40 2.10 2bk9A1 GLN 78 HG3 -0.01 0.04 -0.07 -0.04 2.39 2.31 2bk9A1 GLN 78 HE21 -0.01 -0.02 0.06 -0.04 6.97 6.96 2bk9A1 GLN 78 HE22 -0.01 -0.04 0.05 -0.04 7.69 7.65 2bk9A1 ASP 79 H -0.01 0.14 0.16 -0.55 8.40 8.13 2bk9A1 ASP 79 HA -0.01 -0.02 0.29 -0.75 4.63 4.13 2bk9A1 ASP 79 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 2bk9A1 ASP 79 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.73 2bk9A1 GLY 80 H -0.01 0.08 0.22 -0.55 8.43 8.17 2bk9A1 GLY 80 HA2 -0.00 0.21 0.59 -0.51 4.01 4.29 2bk9A1 GLY 80 HA3 -0.00 -0.05 0.37 -0.51 4.01 3.82 2bk9A1 ASP 81 H -0.02 0.33 -0.06 -0.55 8.40 8.11 2bk9A1 ASP 81 HA -0.01 0.15 0.26 -0.75 4.63 4.27 2bk9A1 ASP 81 HB2 -0.05 -0.04 -0.05 -0.04 2.71 2.53 2bk9A1 ASP 81 HB3 -0.04 0.32 0.16 -0.04 2.70 3.10 2bk9A1 LEU 82 H -0.01 0.08 -0.05 -0.55 8.37 7.84 2bk9A1 LEU 82 HA 0.03 0.11 0.40 -0.75 4.35 4.14 2bk9A1 LEU 82 HB2 0.01 -0.06 0.08 -0.04 1.64 1.63 2bk9A1 LEU 82 HB3 0.05 0.07 0.02 -0.04 1.64 1.74 2bk9A1 LEU 82 HG -0.04 -0.06 0.06 -0.04 1.64 1.56 2bk9A1 LEU 82 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 2bk9A1 LEU 82 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.76 2bk9A1 GLU 83 H 0.01 0.02 -0.27 -0.55 8.60 7.82 2bk9A1 GLU 83 HA 0.02 0.06 0.41 -0.75 4.29 4.04 2bk9A1 GLU 83 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 2bk9A1 GLU 83 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 2bk9A1 GLU 83 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2bk9A1 GLU 83 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2bk9A1 LYS 84 H 0.01 0.63 -0.06 -0.55 8.42 8.45 2bk9A1 LYS 84 HA 0.01 0.01 0.48 -0.75 4.32 4.07 2bk9A1 LYS 84 HB2 0.01 0.11 0.14 -0.04 1.87 2.09 2bk9A1 LYS 84 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 2bk9A1 LYS 84 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 2bk9A1 LYS 84 HG3 0.00 0.00 0.08 -0.04 1.46 1.50 2bk9A1 LYS 84 HD2 -0.00 0.05 -0.12 -0.04 1.69 1.58 2bk9A1 LYS 84 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2bk9A1 LYS 84 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 2bk9A1 LYS 84 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 2bk9A1 LEU 85 H 0.06 0.62 -0.08 -0.55 8.37 8.43 2bk9A1 LEU 85 HA 0.21 0.03 0.51 -0.75 4.35 4.34 2bk9A1 LEU 85 HB2 0.15 0.07 0.13 -0.04 1.64 1.95 2bk9A1 LEU 85 HB3 0.22 -0.05 -0.00 -0.04 1.64 1.77 2bk9A1 LEU 85 HG 0.05 0.14 0.07 -0.04 1.64 1.86 2bk9A1 LEU 85 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2bk9A1 LEU 85 HD23 0.15 0.01 0.02 -0.04 0.89 1.02 2bk9A1 ASP 86 H 0.09 0.55 -0.14 -0.55 8.40 8.35 2bk9A1 ASP 86 HA 0.08 0.00 0.44 -0.75 4.63 4.40 2bk9A1 ASP 86 HB2 0.05 0.04 0.14 -0.04 2.71 2.90 2bk9A1 ASP 86 HB3 0.03 0.07 0.13 -0.04 2.70 2.90 2bk9A1 GLU 87 H 0.03 0.53 -0.18 -0.55 8.60 8.43 2bk9A1 GLU 87 HA 0.00 0.01 0.47 -0.75 4.29 4.01 2bk9A1 GLU 87 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.17 2bk9A1 GLU 87 HB3 -0.01 0.12 0.19 -0.04 1.99 2.25 2bk9A1 GLU 87 HG2 -0.04 0.01 -0.29 -0.04 2.34 1.98 2bk9A1 GLU 87 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 2bk9A1 ILE 88 H -0.02 0.64 -0.02 -0.55 8.25 8.30 2bk9A1 ILE 88 HA -0.20 -0.00 0.43 -0.75 4.18 3.65 2bk9A1 ILE 88 HB -0.14 0.07 0.19 -0.04 1.89 1.97 2bk9A1 ILE 88 HG12 -0.17 -0.06 0.02 -0.04 1.49 1.24 2bk9A1 ILE 88 HG13 -0.08 0.08 0.10 -0.04 1.21 1.27 2bk9A1 ILE 88 HG23 -0.97 -0.01 -0.11 -0.04 0.93 -0.21 2bk9A1 ILE 88 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.61 2bk9A1 TRP 89 H 0.13 0.63 -0.15 -0.55 7.97 8.03 2bk9A1 TRP 89 HA -0.09 0.02 0.41 -0.75 4.62 4.20 2bk9A1 TRP 89 HB2 -0.10 0.14 0.11 -0.04 3.23 3.34 2bk9A1 TRP 89 HB3 -0.15 -0.01 0.05 -0.04 3.23 3.07 2bk9A1 TRP 89 HD1 -0.09 0.14 0.12 -0.04 7.22 7.35 2bk9A1 TRP 89 HE1 -0.21 -0.01 -0.01 -0.04 10.20 9.93 2bk9A1 TRP 89 HE3 -0.18 -0.02 -0.01 -0.04 7.59 7.34 2bk9A1 TRP 89 HZ2 -1.04 0.00 -0.14 -0.04 7.44 6.22 2bk9A1 TRP 89 HZ3 -0.11 0.00 -0.07 -0.04 7.13 6.91 2bk9A1 TRP 89 HH2 -0.60 0.00 -0.07 -0.04 7.19 6.48 2bk9A1 THR 90 H 0.07 0.60 -0.12 -0.55 8.28 8.29 2bk9A1 THR 90 HA 0.05 0.08 0.58 -0.75 4.39 4.35 2bk9A1 THR 90 HB 0.02 0.08 0.17 -0.04 4.32 4.54 2bk9A1 THR 90 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 2bk9A1 LYS 91 H -0.03 0.49 -0.26 -0.55 8.42 8.06 2bk9A1 LYS 91 HA -0.01 -0.00 0.38 -0.75 4.32 3.93 2bk9A1 LYS 91 HB2 -0.04 -0.00 0.12 -0.04 1.87 1.90 2bk9A1 LYS 91 HB3 -0.10 0.17 0.18 -0.04 1.79 2.01 2bk9A1 LYS 91 HG2 -0.06 0.00 -0.17 -0.04 1.46 1.18 2bk9A1 LYS 91 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.38 2bk9A1 LYS 91 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2bk9A1 LYS 91 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 2bk9A1 LYS 91 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2bk9A1 LYS 91 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 2bk9A1 ILE 92 H -0.11 0.45 -0.08 -0.55 8.25 7.96 2bk9A1 ILE 92 HA 0.04 0.00 0.40 -0.75 4.18 3.87 2bk9A1 ILE 92 HB -0.01 0.08 0.14 -0.04 1.89 2.05 2bk9A1 ILE 92 HG12 -0.49 0.29 0.09 -0.04 1.49 1.34 2bk9A1 ILE 92 HG13 -0.89 -0.06 -0.03 -0.04 1.21 0.19 2bk9A1 ILE 92 HG23 0.19 -0.02 -0.11 -0.04 0.93 0.96 2bk9A1 ILE 92 HD13 -0.18 -0.02 -0.03 -0.04 0.88 0.61 2bk9A1 ALA 93 H 0.09 0.54 -0.25 -0.55 8.40 8.23 2bk9A1 ALA 93 HA 0.19 -0.03 0.32 -0.75 4.34 4.07 2bk9A1 ALA 93 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 2bk9A1 VAL 94 H 0.06 0.63 -0.08 -0.55 8.24 8.29 2bk9A1 VAL 94 HA 0.06 0.02 0.41 -0.75 4.13 3.87 2bk9A1 VAL 94 HB 0.02 0.06 0.16 -0.04 2.12 2.32 2bk9A1 VAL 94 HG13 0.01 -0.03 0.01 -0.04 0.97 0.92 2bk9A1 VAL 94 HG23 0.02 0.02 0.07 -0.04 0.95 1.03 2bk9A1 SER 95 H 0.05 0.59 -0.22 -0.55 8.46 8.34 2bk9A1 SER 95 HA -0.04 -0.04 0.37 -0.75 4.49 4.02 2bk9A1 SER 95 HB2 -0.02 0.16 0.14 -0.04 3.95 4.18 2bk9A1 SER 95 HB3 -0.17 -0.09 0.03 -0.04 3.93 3.66 2bk9A1 HIS 96 H 0.22 0.47 -0.39 -0.55 8.41 8.17 2bk9A1 HIS 96 HA 0.02 0.08 0.75 -0.75 4.63 4.72 2bk9A1 HIS 96 HB2 0.18 0.17 0.08 -0.04 3.26 3.65 2bk9A1 HIS 96 HB3 0.03 -0.15 0.09 -0.04 3.20 3.13 2bk9A1 HIS 96 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.87 2bk9A1 HIS 96 HE1 0.13 -0.07 -0.05 -0.04 7.75 7.71 2bk9A1 ILE 97 H 0.09 0.45 -0.11 -0.55 8.25 8.13 2bk9A1 ILE 97 HA 0.07 0.29 0.55 -0.75 4.18 4.33 2bk9A1 ILE 97 HB 0.03 0.19 0.23 -0.04 1.89 2.30 2bk9A1 ILE 97 HG12 0.05 0.04 -0.12 -0.04 1.49 1.41 2bk9A1 ILE 97 HG13 0.08 0.20 0.09 -0.04 1.21 1.54 2bk9A1 ILE 97 HG23 0.02 -0.06 0.05 -0.04 0.93 0.90 2bk9A1 ILE 97 HD13 0.03 -0.04 0.03 -0.04 0.88 0.86 2bk9A1 PRO 98 HA -0.01 0.01 0.41 -0.51 4.44 4.34 2bk9A1 PRO 98 HB2 -0.03 0.06 -0.09 -0.04 2.28 2.18 2bk9A1 PRO 98 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 2bk9A1 PRO 98 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 2bk9A1 PRO 98 HG3 -0.01 -0.04 0.03 -0.04 2.03 1.97 2bk9A1 PRO 98 HD2 -0.02 0.31 -0.28 -0.04 3.68 3.64 2bk9A1 PRO 98 HD3 0.01 0.18 0.08 -0.04 3.65 3.88 2bk9A1 ARG 99 H 0.00 0.57 -0.53 -0.55 8.46 7.95 2bk9A1 ARG 99 HA -0.05 0.14 0.77 -0.75 4.34 4.44 2bk9A1 ARG 99 HB2 -0.01 0.07 0.09 -0.04 1.90 2.01 2bk9A1 ARG 99 HB3 -0.10 -0.05 0.15 -0.04 1.80 1.76 2bk9A1 ARG 99 HG2 -0.08 -0.04 -0.24 -0.04 1.67 1.27 2bk9A1 ARG 99 HG3 -0.14 -0.05 0.01 -0.04 1.67 1.45 2bk9A1 ARG 99 HD2 -0.17 0.07 0.12 -0.04 3.22 3.20 2bk9A1 ARG 99 HD3 -0.08 0.11 0.12 -0.04 3.22 3.32 2bk9A1 THR 100 H 0.01 0.46 -0.04 -0.55 8.28 8.16 2bk9A1 THR 100 HA 0.02 0.09 0.25 -0.75 4.39 3.99 2bk9A1 THR 100 HB -0.00 0.02 0.14 -0.04 4.32 4.43 2bk9A1 THR 100 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.08 2bk9A1 VAL 101 H 0.03 0.24 -0.18 -0.55 8.24 7.79 2bk9A1 VAL 101 HA -0.06 0.03 0.69 -0.75 4.13 4.04 2bk9A1 VAL 101 HB -0.10 0.02 0.08 -0.04 2.12 2.07 2bk9A1 VAL 101 HG13 -0.65 -0.04 -0.11 -0.04 0.97 0.13 2bk9A1 VAL 101 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.87 2bk9A1 SER 102 H -0.02 0.08 0.14 -0.55 8.46 8.10 2bk9A1 SER 102 HA 0.01 0.11 -0.12 -0.75 4.49 3.73 2bk9A1 SER 102 HB2 -0.02 0.10 0.24 -0.04 3.95 4.24 2bk9A1 SER 102 HB3 -0.01 0.20 0.12 -0.04 3.93 4.20 2bk9A1 LYS 103 H -0.08 0.60 0.23 -0.55 8.42 8.62 2bk9A1 LYS 103 HA -0.03 0.11 0.46 -0.75 4.32 4.12 2bk9A1 LYS 103 HB2 -0.24 -0.01 0.19 -0.04 1.87 1.77 2bk9A1 LYS 103 HB3 -0.57 -0.01 0.05 -0.04 1.79 1.21 2bk9A1 LYS 103 HG2 -1.25 0.03 -0.02 -0.04 1.46 0.17 2bk9A1 LYS 103 HG3 -0.34 0.11 0.04 -0.04 1.46 1.23 2bk9A1 LYS 103 HD2 -0.34 -0.12 -0.05 -0.04 1.69 1.13 2bk9A1 LYS 103 HD3 -0.95 -0.03 -0.01 -0.04 1.68 0.64 2bk9A1 LYS 103 HE2 -0.55 -0.06 0.00 -0.04 2.99 2.34 2bk9A1 LYS 103 HE3 -0.25 0.10 -0.38 -0.04 2.99 2.42 2bk9A1 GLU 104 H -0.01 0.17 -0.08 -0.55 8.60 8.13 2bk9A1 GLU 104 HA 0.04 0.08 0.48 -0.75 4.29 4.12 2bk9A1 GLU 104 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2bk9A1 GLU 104 HB3 -0.01 -0.00 0.06 -0.04 1.99 2.00 2bk9A1 GLU 104 HG2 -0.06 0.00 -0.22 -0.04 2.34 2.02 2bk9A1 GLU 104 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 2bk9A1 SER 105 H 0.02 0.08 -0.29 -0.55 8.46 7.73 2bk9A1 SER 105 HA 0.05 0.05 0.41 -0.75 4.49 4.25 2bk9A1 SER 105 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 2bk9A1 SER 105 HB3 -0.06 0.16 0.08 -0.04 3.93 4.07 2bk9A1 TYR 106 H 0.15 0.61 -0.14 -0.55 8.29 8.36 2bk9A1 TYR 106 HA 0.10 0.02 0.48 -0.75 4.56 4.40 2bk9A1 TYR 106 HB2 0.29 0.09 0.11 -0.04 3.06 3.50 2bk9A1 TYR 106 HB3 0.02 -0.05 -0.06 -0.04 2.98 2.84 2bk9A1 TYR 106 HD2 -0.03 -0.01 -0.16 -0.04 7.15 6.91 2bk9A1 TYR 106 HE2 -0.08 0.06 -0.10 -0.04 6.85 6.68 2bk9A1 ASN 107 H 0.32 0.63 -0.18 -0.55 8.53 8.74 2bk9A1 ASN 107 HA 0.27 -0.02 0.45 -0.75 4.76 4.71 2bk9A1 ASN 107 HB2 0.14 0.08 0.18 -0.04 2.88 3.24 2bk9A1 ASN 107 HB3 0.11 -0.06 0.04 -0.04 2.79 2.83 2bk9A1 ASN 107 HD21 0.15 -0.06 -0.11 -0.04 7.03 6.97 2bk9A1 ASN 107 HD22 0.35 -0.03 -0.05 -0.04 7.74 7.96 2bk9A1 GLN 108 H 0.02 0.64 -0.10 -0.55 8.47 8.47 2bk9A1 GLN 108 HA -0.28 -0.01 0.49 -0.75 4.36 3.80 2bk9A1 GLN 108 HB2 0.00 0.18 0.24 -0.04 2.15 2.53 2bk9A1 GLN 108 HB3 -0.71 -0.02 0.03 -0.04 2.02 1.28 2bk9A1 GLN 108 HG2 -1.74 -0.03 0.03 -0.04 2.40 0.61 2bk9A1 GLN 108 HG3 -0.38 0.12 0.05 -0.04 2.39 2.14 2bk9A1 GLN 108 HE21 -0.23 -0.00 -0.03 -0.04 6.97 6.66 2bk9A1 GLN 108 HE22 -0.05 -0.04 -0.04 -0.04 7.69 7.52 2bk9A1 LEU 109 H 0.14 0.54 -0.13 -0.55 8.37 8.38 2bk9A1 LEU 109 HA -0.03 0.00 0.43 -0.75 4.35 4.00 2bk9A1 LEU 109 HB2 -0.68 0.03 0.10 -0.04 1.64 1.05 2bk9A1 LEU 109 HB3 0.04 0.13 0.12 -0.04 1.64 1.90 2bk9A1 LEU 109 HG -0.03 -0.07 -0.11 -0.04 1.64 1.38 2bk9A1 LEU 109 HD13 -0.62 -0.02 -0.01 -0.04 0.93 0.25 2bk9A1 LEU 109 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 2bk9A1 LYS 110 H 0.15 0.53 -0.22 -0.55 8.42 8.32 2bk9A1 LYS 110 HA -0.07 -0.02 0.33 -0.75 4.32 3.81 2bk9A1 LYS 110 HB2 -0.32 0.09 0.08 -0.04 1.87 1.68 2bk9A1 LYS 110 HB3 -0.08 0.15 0.16 -0.04 1.79 1.98 2bk9A1 LYS 110 HG2 -0.25 -0.05 -0.21 -0.04 1.46 0.91 2bk9A1 LYS 110 HG3 -0.74 -0.03 -0.04 -0.04 1.46 0.60 2bk9A1 LYS 110 HD2 -0.54 0.02 -0.05 -0.04 1.69 1.09 2bk9A1 LYS 110 HD3 -0.19 -0.00 -0.04 -0.04 1.68 1.40 2bk9A1 LYS 110 HE2 -0.31 -0.03 -0.10 -0.04 2.99 2.51 2bk9A1 LYS 110 HE3 -0.71 0.03 -0.16 -0.04 2.99 2.11 2bk9A1 GLY 111 H 0.04 0.51 -0.13 -0.55 8.43 8.31 2bk9A1 GLY 111 HA2 0.06 0.08 0.31 -0.51 4.01 3.96 2bk9A1 GLY 111 HA3 -0.00 -0.01 0.42 -0.51 4.01 3.91 2bk9A1 VAL 112 H 0.11 0.38 -0.33 -0.55 8.24 7.86 2bk9A1 VAL 112 HA 0.07 0.00 0.42 -0.75 4.13 3.87 2bk9A1 VAL 112 HB 0.12 0.15 0.20 -0.04 2.12 2.54 2bk9A1 VAL 112 HG13 0.08 -0.03 -0.02 -0.04 0.97 0.96 2bk9A1 VAL 112 HG23 0.30 0.02 -0.05 -0.04 0.95 1.18 2bk9A1 ILE 113 H -0.00 0.71 -0.00 -0.55 8.25 8.40 2bk9A1 ILE 113 HA -0.07 -0.01 0.44 -0.75 4.18 3.79 2bk9A1 ILE 113 HB -0.07 0.12 0.16 -0.04 1.89 2.06 2bk9A1 ILE 113 HG12 -0.03 -0.05 0.01 -0.04 1.49 1.38 2bk9A1 ILE 113 HG13 -0.00 0.14 0.06 -0.04 1.21 1.37 2bk9A1 ILE 113 HG23 -0.32 -0.02 -0.12 -0.04 0.93 0.43 2bk9A1 ILE 113 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.93 2bk9A1 LEU 114 H -0.07 0.58 -0.14 -0.55 8.37 8.20 2bk9A1 LEU 114 HA -0.15 -0.02 0.38 -0.75 4.35 3.81 2bk9A1 LEU 114 HB2 -0.05 0.13 0.13 -0.04 1.64 1.82 2bk9A1 LEU 114 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.51 2bk9A1 LEU 114 HG -0.08 0.06 0.02 -0.04 1.64 1.60 2bk9A1 LEU 114 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 2bk9A1 LEU 114 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2bk9A1 ASP 115 H -0.03 0.54 -0.22 -0.55 8.40 8.14 2bk9A1 ASP 115 HA -0.04 -0.02 0.41 -0.75 4.63 4.23 2bk9A1 ASP 115 HB2 0.00 0.05 0.13 -0.04 2.71 2.86 2bk9A1 ASP 115 HB3 0.00 0.14 0.20 -0.04 2.70 2.99 2bk9A1 VAL 116 H -0.06 0.65 -0.08 -0.55 8.24 8.20 2bk9A1 VAL 116 HA -0.05 0.01 0.42 -0.75 4.13 3.76 2bk9A1 VAL 116 HB -0.07 0.11 0.17 -0.04 2.12 2.29 2bk9A1 VAL 116 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 2bk9A1 VAL 116 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 2bk9A1 LEU 117 H -0.18 0.62 -0.09 -0.55 8.37 8.18 2bk9A1 LEU 117 HA -0.24 0.01 0.44 -0.75 4.35 3.81 2bk9A1 LEU 117 HB2 -0.48 0.06 0.09 -0.04 1.64 1.27 2bk9A1 LEU 117 HB3 -0.82 -0.04 -0.01 -0.04 1.64 0.73 2bk9A1 LEU 117 HG -0.27 0.21 0.06 -0.04 1.64 1.60 2bk9A1 LEU 117 HD13 -0.79 -0.02 -0.07 -0.04 0.93 0.00 2bk9A1 LEU 117 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 2bk9A1 THR 118 H -0.17 0.62 -0.17 -0.55 8.28 8.02 2bk9A1 THR 118 HA -0.13 -0.08 0.41 -0.75 4.39 3.84 2bk9A1 THR 118 HB -0.07 0.13 0.18 -0.04 4.32 4.52 2bk9A1 THR 118 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 2bk9A1 ALA 119 H -0.08 0.51 -0.18 -0.55 8.40 8.11 2bk9A1 ALA 119 HA -0.04 0.02 0.52 -0.75 4.34 4.09 2bk9A1 ALA 119 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2bk9A1 ALA 120 H -0.09 0.62 -0.01 -0.55 8.40 8.37 2bk9A1 ALA 120 HA -0.06 -0.01 0.29 -0.75 4.34 3.81 2bk9A1 ALA 120 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.36 2bk9A1 SER 121 H -0.10 0.53 -0.20 -0.55 8.46 8.14 2bk9A1 SER 121 HA -0.03 0.14 0.77 -0.75 4.49 4.62 2bk9A1 SER 121 HB2 -0.09 0.04 0.04 -0.04 3.95 3.90 2bk9A1 SER 121 HB3 0.03 -0.09 0.17 -0.04 3.93 3.99 2bk9A1 SER 122 H -0.04 0.34 -0.43 -0.55 8.46 7.78 2bk9A1 SER 122 HA -0.02 0.07 0.36 -0.75 4.49 4.15 2bk9A1 SER 122 HB2 -0.00 0.07 -0.05 -0.04 3.95 3.92 2bk9A1 SER 122 HB3 -0.00 -0.11 0.14 -0.04 3.93 3.92 2bk9A1 LEU 123 H -0.04 0.45 0.06 -0.55 8.37 8.29 2bk9A1 LEU 123 HA 0.04 0.01 0.41 -0.75 4.35 4.05 2bk9A1 LEU 123 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.63 2bk9A1 LEU 123 HB3 0.06 -0.15 -0.11 -0.04 1.64 1.40 2bk9A1 LEU 123 HG -0.11 0.13 -0.11 -0.04 1.64 1.51 2bk9A1 LEU 123 HD13 -0.28 -0.01 -0.23 -0.04 0.93 0.36 2bk9A1 LEU 123 HD23 0.11 0.02 -0.15 -0.04 0.89 0.83 2bk9A1 ASP 124 H 0.04 0.08 0.22 -0.55 8.40 8.19 2bk9A1 ASP 124 HA 0.01 0.25 0.69 -0.75 4.63 4.83 2bk9A1 ASP 124 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 2bk9A1 ASP 124 HB3 0.02 0.18 0.16 -0.04 2.70 3.01 2bk9A1 GLU 125 H 0.02 0.20 0.16 -0.55 8.60 8.43 2bk9A1 GLU 125 HA 0.02 0.16 0.32 -0.75 4.29 4.03 2bk9A1 GLU 125 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 2bk9A1 GLU 125 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 2bk9A1 GLU 125 HG2 0.01 0.05 0.03 -0.04 2.34 2.40 2bk9A1 GLU 125 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 2bk9A1 SER 126 H 0.02 0.10 -0.11 -0.55 8.46 7.93 2bk9A1 SER 126 HA 0.02 0.12 0.46 -0.75 4.49 4.33 2bk9A1 SER 126 HB2 0.02 -0.03 0.05 -0.04 3.95 3.96 2bk9A1 SER 126 HB3 0.02 0.04 -0.02 -0.04 3.93 3.93 2bk9A1 GLN 127 H 0.05 0.05 -0.28 -0.55 8.47 7.75 2bk9A1 GLN 127 HA 0.10 0.06 0.47 -0.75 4.36 4.23 2bk9A1 GLN 127 HB2 0.09 0.00 0.12 -0.04 2.15 2.32 2bk9A1 GLN 127 HB3 0.19 0.00 -0.02 -0.04 2.02 2.15 2bk9A1 GLN 127 HG2 0.09 0.00 0.03 -0.04 2.40 2.47 2bk9A1 GLN 127 HG3 0.06 0.00 0.04 -0.04 2.39 2.45 2bk9A1 GLN 127 HE21 0.08 -0.02 0.02 -0.04 6.97 7.01 2bk9A1 GLN 127 HE22 0.06 0.00 0.03 -0.04 7.69 7.74 2bk9A1 GLN 127 HB2 0.09 0.00 0.12 -0.04 2.15 2.32 2bk9A1 GLN 127 HB3 0.19 0.00 -0.02 -0.04 2.02 2.15 2bk9A1 GLN 127 HG2 0.09 0.00 0.03 -0.04 2.40 2.47 2bk9A1 GLN 127 HG3 0.06 0.00 0.04 -0.04 2.39 2.45 2bk9A1 GLN 127 HE21 0.08 -0.02 0.02 -0.04 6.97 7.01 2bk9A1 GLN 127 HE22 0.06 0.00 0.03 -0.04 7.69 7.74 2bk9A1 ALA 128 H 0.08 0.65 -0.20 -0.55 8.40 8.38 2bk9A1 ALA 128 HA 0.15 0.04 0.41 -0.75 4.34 4.19 2bk9A1 ALA 128 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2bk9A1 ALA 129 H 0.06 0.46 -0.27 -0.55 8.40 8.10 2bk9A1 ALA 129 HA 0.03 0.02 0.45 -0.75 4.34 4.09 2bk9A1 ALA 129 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2bk9A1 THR 130 H 0.06 0.41 -0.23 -0.55 8.28 7.96 2bk9A1 THR 130 HA -0.04 0.00 0.45 -0.75 4.39 4.05 2bk9A1 THR 130 HB -0.01 0.17 0.16 -0.04 4.32 4.61 2bk9A1 THR 130 HG23 -0.18 -0.03 -0.03 -0.04 1.22 0.95 2bk9A1 TRP 131 H 0.26 0.50 -0.13 -0.55 7.97 8.05 2bk9A1 TRP 131 HA -0.05 0.01 0.51 -0.75 4.62 4.33 2bk9A1 TRP 131 HB2 -0.03 0.11 0.16 -0.04 3.23 3.43 2bk9A1 TRP 131 HB3 -0.06 -0.03 -0.04 -0.04 3.23 3.05 2bk9A1 TRP 131 HD1 0.00 0.14 -0.08 -0.04 7.22 7.24 2bk9A1 TRP 131 HE1 0.05 0.03 -0.08 -0.04 10.20 10.16 2bk9A1 TRP 131 HE3 -0.12 -0.06 -0.01 -0.04 7.59 7.36 2bk9A1 TRP 131 HZ2 0.21 0.09 -0.03 -0.04 7.44 7.67 2bk9A1 TRP 131 HZ3 -0.35 -0.01 -0.04 -0.04 7.13 6.69 2bk9A1 TRP 131 HH2 -0.20 0.03 -0.04 -0.04 7.19 6.94 2bk9A1 ALA 132 H 0.13 0.61 -0.14 -0.55 8.40 8.46 2bk9A1 ALA 132 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 2bk9A1 ALA 132 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2bk9A1 LYS 133 H -0.01 0.51 -0.26 -0.55 8.42 8.10 2bk9A1 LYS 133 HA -0.04 0.00 0.50 -0.75 4.32 4.03 2bk9A1 LYS 133 HB2 -0.04 0.04 0.14 -0.04 1.87 1.97 2bk9A1 LYS 133 HB3 -0.08 0.19 0.18 -0.04 1.79 2.04 2bk9A1 LYS 133 HG2 -0.08 0.00 -0.12 -0.04 1.46 1.22 2bk9A1 LYS 133 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.40 2bk9A1 LYS 133 HD2 -0.07 0.01 0.00 -0.04 1.69 1.60 2bk9A1 LYS 133 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 2bk9A1 LYS 133 HE2 -0.06 0.09 0.07 -0.04 2.99 3.05 2bk9A1 LYS 133 HE3 -0.06 -0.09 0.02 -0.04 2.99 2.82 2bk9A1 LEU 134 H -0.09 0.43 -0.11 -0.55 8.37 8.06 2bk9A1 LEU 134 HA -0.10 0.02 0.50 -0.75 4.35 4.01 2bk9A1 LEU 134 HB2 -0.25 -0.01 0.11 -0.04 1.64 1.44 2bk9A1 LEU 134 HB3 -0.13 0.15 0.19 -0.04 1.64 1.81 2bk9A1 LEU 134 HG -0.01 -0.02 -0.29 -0.04 1.64 1.28 2bk9A1 LEU 134 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.74 2bk9A1 LEU 134 HD23 -0.26 0.00 -0.04 -0.04 0.89 0.56 2bk9A1 VAL 135 H 0.00 0.62 -0.04 -0.55 8.24 8.27 2bk9A1 VAL 135 HA -0.06 0.01 0.41 -0.75 4.13 3.75 2bk9A1 VAL 135 HB -0.08 0.05 0.12 -0.04 2.12 2.17 2bk9A1 VAL 135 HG13 -0.31 -0.01 -0.06 -0.04 0.97 0.55 2bk9A1 VAL 135 HG23 0.13 0.03 -0.00 -0.04 0.95 1.06 2bk9A1 ASP 136 H -0.10 0.74 -0.13 -0.55 8.40 8.36 2bk9A1 ASP 136 HA -0.19 -0.01 0.48 -0.75 4.63 4.16 2bk9A1 ASP 136 HB2 -0.06 0.11 0.16 -0.04 2.71 2.88 2bk9A1 ASP 136 HB3 -0.07 -0.07 0.00 -0.04 2.70 2.52 2bk9A1 HIS 137 H -0.01 0.53 -0.25 -0.55 8.41 8.13 2bk9A1 HIS 137 HA -0.12 -0.01 0.49 -0.75 4.63 4.24 2bk9A1 HIS 137 HB2 -0.11 0.05 0.15 -0.04 3.26 3.31 2bk9A1 HIS 137 HB3 -0.15 0.13 0.19 -0.04 3.20 3.33 2bk9A1 HIS 137 HD2 -0.13 0.02 -0.19 -0.04 6.97 6.62 2bk9A1 HIS 137 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.62 2bk9A1 VAL 138 H -0.22 0.55 -0.07 -0.55 8.24 7.95 2bk9A1 VAL 138 HA -0.48 0.03 0.44 -0.75 4.13 3.36 2bk9A1 VAL 138 HB -2.40 -0.04 0.07 -0.04 2.12 -0.29 2bk9A1 VAL 138 HG13 -0.44 0.04 0.01 -0.04 0.97 0.54 2bk9A1 VAL 138 HG23 -0.91 0.03 0.02 -0.04 0.95 0.05 2bk9A1 TYR 139 H -0.16 0.62 -0.19 -0.55 8.29 8.01 2bk9A1 TYR 139 HA -0.65 -0.01 0.49 -0.75 4.56 3.64 2bk9A1 TYR 139 HB2 -0.40 0.13 0.16 -0.04 3.06 2.91 2bk9A1 TYR 139 HB3 -0.83 -0.05 -0.04 -0.04 2.98 2.02 2bk9A1 TYR 139 HD2 -0.51 -0.01 -0.06 -0.04 7.15 6.54 2bk9A1 TYR 139 HE2 0.01 -0.02 -0.30 -0.04 6.85 6.50 2bk9A1 ALA 140 H -0.26 0.58 -0.20 -0.55 8.40 7.97 2bk9A1 ALA 140 HA -0.14 -0.02 0.47 -0.75 4.34 3.89 2bk9A1 ALA 140 HA -0.14 -0.02 0.47 -0.75 4.34 3.89 2bk9A1 ILE 141 H -0.30 0.37 -0.31 -0.55 8.25 7.46 2bk9A1 ILE 141 HA -0.10 0.02 0.38 -0.75 4.18 3.72 2bk9A1 ILE 141 HB -0.11 0.19 0.14 -0.04 1.89 2.06 2bk9A1 ILE 141 HG12 -0.11 -0.06 -0.02 -0.04 1.49 1.26 2bk9A1 ILE 141 HG13 -0.37 0.13 0.03 -0.04 1.21 0.97 2bk9A1 ILE 141 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.78 2bk9A1 ILE 141 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.62 2bk9A1 ILE 142 H -0.27 0.45 -0.05 -0.55 8.25 7.83 2bk9A1 ILE 142 HA -0.05 0.06 0.39 -0.75 4.18 3.82 2bk9A1 ILE 142 HB -0.63 0.07 0.13 -0.04 1.89 1.41 2bk9A1 ILE 142 HG12 -0.02 0.02 0.03 -0.04 1.49 1.48 2bk9A1 ILE 142 HG13 -0.27 0.17 0.06 -0.04 1.21 1.13 2bk9A1 ILE 142 HG23 -0.63 -0.02 -0.14 -0.04 0.93 0.10 2bk9A1 ILE 142 HD13 -0.78 -0.03 -0.07 -0.04 0.88 -0.04 2bk9A1 PHE 143 H -0.09 0.58 -0.28 -0.55 8.34 8.01 2bk9A1 PHE 143 HA -0.11 0.02 0.29 -0.75 4.62 4.06 2bk9A1 PHE 143 HB2 -0.08 0.10 0.12 -0.04 3.15 3.25 2bk9A1 PHE 143 HB3 -0.05 -0.07 0.09 -0.04 3.06 2.98 2bk9A1 PHE 143 HD2 -0.16 -0.04 -0.16 -0.04 7.28 6.88 2bk9A1 PHE 143 HE2 -0.18 -0.03 -0.05 -0.04 7.38 7.08 2bk9A1 PHE 143 HZ 0.15 0.00 -0.01 -0.04 7.32 7.42 2bk9A1 LYS 144 H 0.03 0.40 -0.34 -0.55 8.42 7.96 2bk9A1 LYS 144 HA 0.02 0.08 0.75 -0.75 4.32 4.42 2bk9A1 LYS 144 HB2 0.00 -0.09 0.17 -0.04 1.87 1.91 2bk9A1 LYS 144 HB3 0.00 -0.02 0.09 -0.04 1.79 1.83 2bk9A1 LYS 144 HG2 -0.03 0.19 0.14 -0.04 1.46 1.73 2bk9A1 LYS 144 HG3 -0.00 -0.01 -0.11 -0.04 1.46 1.30 2bk9A1 LYS 144 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 2bk9A1 LYS 144 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2bk9A1 LYS 144 HE2 -0.02 -0.08 -0.02 -0.04 2.99 2.83 2bk9A1 LYS 144 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2bk9A1 ALA 145 H 0.03 0.52 -0.33 -0.55 8.40 8.07 2bk9A1 ALA 145 HA 0.01 0.08 0.87 -0.75 4.34 4.55 2bk9A1 ALA 145 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2bk9A1 ILE 146 H 0.01 0.32 -0.04 -0.55 8.25 8.00 2bk9A1 ILE 146 HA 0.01 0.20 0.79 -0.75 4.18 4.43 2bk9A1 ILE 146 HB 0.02 -0.11 -0.02 -0.04 1.89 1.74 2bk9A1 ILE 146 HG12 0.03 0.13 -0.08 -0.04 1.49 1.53 2bk9A1 ILE 146 HG13 -0.08 -0.03 -0.13 -0.04 1.21 0.94 2bk9A1 ILE 146 HG23 0.08 0.01 -0.30 -0.04 0.93 0.67 2bk9A1 ILE 146 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.76 2bk9A1 ASP 147 H -0.01 0.52 0.03 -0.55 8.40 8.39 2bk9A1 ASP 147 HA -0.04 0.21 0.77 -0.75 4.63 4.81 2bk9A1 ASP 147 HB2 -0.02 -0.07 0.18 -0.04 2.71 2.75 2bk9A1 ASP 147 HB3 -0.01 0.10 0.00 -0.04 2.70 2.75 2bk9A1 ASP 148 H -0.05 0.17 0.15 -0.55 8.40 8.13 2bk9A1 ASP 148 HA -0.14 0.11 0.39 -0.75 4.63 4.23 2bk9A1 ASP 148 HB2 -0.04 -0.00 0.11 -0.04 2.71 2.73 2bk9A1 ASP 148 HB3 -0.06 -0.02 0.03 -0.04 2.70 2.62 2bk9A1 ASP 149 H -0.03 0.04 -0.26 -0.55 8.40 7.61 2bk9A1 ASP 149 HA -0.02 0.10 0.69 -0.75 4.63 4.65 2bk9A1 ASP 149 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.64 2bk9A1 ASP 149 HB3 -0.01 0.11 0.11 -0.04 2.70 2.86 2bk9A1 GLY 150 H -0.01 0.36 -0.40 -0.55 8.43 7.83 2bk9A1 GLY 150 HA2 0.04 0.17 0.38 -0.51 4.01 4.09 2bk9A1 GLY 150 HA3 0.06 0.12 0.21 -0.51 4.01 3.89 2bk9A1 ASN 151 H 0.00 -0.14 -0.17 -0.55 8.53 7.67 2bk9A1 ASN 151 HA 0.02 0.20 0.74 -0.75 4.76 4.97 2bk9A1 ASN 151 HB2 -0.00 -0.08 0.01 -0.04 2.88 2.77 2bk9A1 ASN 151 HB3 0.00 0.04 0.14 -0.04 2.79 2.93 2bk9A1 ASN 151 HD21 0.00 0.08 0.02 -0.04 7.03 7.10 2bk9A1 ASN 151 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.67 2bk9A1 ALA 152 H 0.01 0.09 0.17 -0.55 8.40 8.13 2bk9A1 ALA 152 HA 0.02 0.26 0.63 -0.75 4.34 4.50 2bk9A1 ALA 152 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2bk9A1 LYS 153 H 0.01 0.23 -0.03 -0.55 8.42 8.08 2bk9A1 LYS 153 HA -0.00 0.03 0.06 -0.75 4.32 3.66 2bk9A1 LYS 153 HB2 0.00 0.03 -0.00 -0.04 1.87 1.86 2bk9A1 LYS 153 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.71 2bk9A1 LYS 153 HG2 -0.01 -0.05 -0.40 -0.04 1.46 0.97 2bk9A1 LYS 153 HG3 0.00 0.05 -0.50 -0.04 1.46 0.97 2bk9A1 LYS 153 HD2 0.00 0.08 -0.11 -0.04 1.69 1.62 2bk9A1 LYS 153 HD3 -0.00 -0.09 -0.08 -0.04 1.68 1.46 2bk9A1 LYS 153 HE2 0.00 -0.05 -0.40 -0.04 2.99 2.50 2bk9A1 LYS 153 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90