============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 5 1.000 16.206 56.764 -1.043 -99.200 -91.000 PHE 19 1.000 13.580 69.215 5.942 -99.200 -91.000 TRP 20 1.040 16.989 64.195 9.778 -99.200 -91.000 TRP6 20 1.020 18.316 65.527 11.172 -99.200 -91.000 TYR 21 0.840 19.285 59.698 6.365 -99.200 -91.000 TYR 24 0.840 25.799 61.559 7.802 -99.200 -91.000 TYR 27 0.840 30.343 57.159 -2.019 -99.200 -91.000 TRP 30 1.040 22.851 63.173 -8.729 -99.200 -91.000 TRP6 30 1.020 20.678 62.285 -8.772 -99.200 -91.000 PHE 45 1.000 30.279 52.132 -2.175 -99.200 -91.000 HIS 47 0.900 19.375 54.601 -2.968 -99.200 -91.000 TYR 51 0.840 18.345 54.737 -7.120 -99.200 -91.000 TYR 64 0.840 9.560 52.425 -5.602 -99.200 -91.000 PHE 66 1.000 5.336 51.917 -1.016 -99.200 -91.000 PHE 96 1.000 19.463 56.137 4.299 -99.200 -91.000 TYR 103 0.840 22.235 61.458 10.723 -99.200 -91.000 TYR 108 0.840 31.174 61.215 9.553 -99.200 -91.000 TRP 109 1.040 24.657 69.110 5.965 -99.200 -91.000 TRP6 109 1.020 22.855 67.704 5.383 -99.200 -91.000 PHE 111 1.000 33.879 63.961 5.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bk9A1 SER 1 HA 0.07 0.12 -0.12 -0.75 4.49 3.80 1bk9A1 SER 1 HB2 0.05 0.00 0.08 -0.04 3.95 4.04 1bk9A1 SER 1 HB3 -0.01 0.17 -0.25 -0.04 3.93 3.80 1bk9A1 LEU 2 H 0.16 0.57 0.28 -0.55 8.37 8.83 1bk9A1 LEU 2 HA 0.37 0.07 0.42 -0.75 4.35 4.45 1bk9A1 LEU 2 HB2 0.20 0.03 0.21 -0.04 1.64 2.03 1bk9A1 LEU 2 HB3 0.27 -0.03 0.08 -0.04 1.64 1.92 1bk9A1 LEU 2 HG 0.30 0.07 0.19 -0.04 1.64 2.17 1bk9A1 LEU 2 HD13 0.43 -0.00 0.04 -0.04 0.93 1.36 1bk9A1 LEU 2 HD23 0.51 0.00 -0.00 -0.04 0.89 1.36 1bk9A1 ILE 3 H 0.11 0.20 -0.15 -0.55 8.25 7.87 1bk9A1 ILE 3 HA 0.10 0.04 0.37 -0.75 4.18 3.93 1bk9A1 ILE 3 HB 0.05 0.05 0.01 -0.04 1.89 1.96 1bk9A1 ILE 3 HG12 0.05 0.03 0.02 -0.04 1.49 1.55 1bk9A1 ILE 3 HG13 0.07 -0.02 0.03 -0.04 1.21 1.25 1bk9A1 ILE 3 HG23 0.05 0.00 -0.06 -0.04 0.93 0.89 1bk9A1 ILE 3 HD13 0.06 0.00 0.05 -0.04 0.88 0.95 1bk9A1 GLN 4 H 0.07 0.29 -0.37 -0.55 8.47 7.91 1bk9A1 GLN 4 HE21 -0.18 0.48 0.16 -0.04 6.97 7.40 1bk9A1 GLN 4 HE22 0.01 -0.08 0.04 -0.04 7.69 7.62 1bk9A1 GLN 4 HA 0.10 0.01 0.45 -0.75 4.36 4.16 1bk9A1 GLN 4 HB2 -0.20 0.40 0.16 -0.04 2.15 2.48 1bk9A1 GLN 4 HB3 -0.11 -0.07 0.03 -0.04 2.02 1.83 1bk9A1 GLN 4 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 1bk9A1 GLN 4 HG3 -0.09 -0.06 0.03 -0.04 2.39 2.22 1bk9A1 PHE 5 H 0.32 0.53 -0.09 -0.55 8.34 8.55 1bk9A1 PHE 5 HA 0.15 0.02 0.34 -0.75 4.62 4.37 1bk9A1 PHE 5 HB2 0.27 0.09 0.07 -0.04 3.15 3.55 1bk9A1 PHE 5 HB3 0.18 0.08 0.17 -0.04 3.06 3.45 1bk9A1 PHE 5 HD2 0.10 -0.02 0.03 -0.04 7.28 7.35 1bk9A1 PHE 5 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.18 1bk9A1 PHE 5 HZ -0.27 0.02 -0.07 -0.04 7.32 6.95 1bk9A1 GLU 6 H 0.13 0.64 -0.07 -0.55 8.60 8.75 1bk9A1 GLU 6 HA -0.13 -0.08 0.48 -0.75 4.29 3.80 1bk9A1 GLU 6 HB2 0.05 -0.01 0.15 -0.04 2.09 2.24 1bk9A1 GLU 6 HB3 0.07 0.25 0.21 -0.04 1.99 2.47 1bk9A1 GLU 6 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1bk9A1 GLU 6 HG3 0.03 0.07 -0.17 -0.04 2.34 2.24 1bk9A1 THR 7 H 0.08 0.42 -0.37 -0.55 8.28 7.86 1bk9A1 THR 7 HA 0.05 -0.02 0.36 -0.75 4.39 4.03 1bk9A1 THR 7 HB 0.12 0.20 0.24 -0.04 4.32 4.85 1bk9A1 THR 7 HG23 0.19 -0.02 -0.10 -0.04 1.22 1.25 1bk9A1 LEU 8 H 0.06 0.67 -0.01 -0.55 8.37 8.54 1bk9A1 LEU 8 HA -0.05 -0.00 0.43 -0.75 4.35 3.98 1bk9A1 LEU 8 HB2 0.11 0.13 0.14 -0.04 1.64 1.98 1bk9A1 LEU 8 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 1bk9A1 LEU 8 HG -0.25 -0.05 -0.01 -0.04 1.64 1.28 1bk9A1 LEU 8 HD13 -0.54 0.02 -0.08 -0.04 0.93 0.28 1bk9A1 LEU 8 HD23 -0.04 -0.00 -0.18 -0.04 0.89 0.63 1bk9A1 ILE 9 H -0.05 0.52 -0.23 -0.55 8.25 7.94 1bk9A1 ILE 9 HA 0.02 -0.01 0.39 -0.75 4.18 3.83 1bk9A1 ILE 9 HB -0.09 0.06 0.21 -0.04 1.89 2.03 1bk9A1 ILE 9 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1bk9A1 ILE 9 HG13 -0.31 0.12 0.04 -0.04 1.21 1.01 1bk9A1 ILE 9 HG23 0.02 0.04 -0.20 -0.04 0.93 0.76 1bk9A1 ILE 9 HD13 -0.85 -0.04 -0.10 -0.04 0.88 -0.15 1bk9A1 MET 10 H 0.00 0.50 -0.05 -0.55 8.47 8.38 1bk9A1 MET 10 HA 0.02 -0.03 0.35 -0.75 4.52 4.11 1bk9A1 MET 10 HB2 0.02 0.10 0.18 -0.04 2.15 2.40 1bk9A1 MET 10 HB3 0.02 0.07 0.06 -0.04 2.03 2.14 1bk9A1 MET 10 HG2 0.01 -0.00 -0.07 -0.04 2.63 2.52 1bk9A1 MET 10 HG3 0.01 -0.03 -0.12 -0.04 2.56 2.37 1bk9A1 MET 10 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 1bk9A1 LYS 11 H 0.02 0.56 -0.11 -0.55 8.42 8.35 1bk9A1 LYS 11 HA 0.03 0.03 0.39 -0.75 4.32 4.02 1bk9A1 LYS 11 HB2 0.01 0.04 0.13 -0.04 1.87 2.02 1bk9A1 LYS 11 HB3 0.04 -0.05 -0.02 -0.04 1.79 1.72 1bk9A1 LYS 11 HG2 0.07 -0.05 -0.01 -0.04 1.46 1.44 1bk9A1 LYS 11 HG3 0.06 0.26 0.03 -0.04 1.46 1.78 1bk9A1 LYS 11 HD2 0.08 -0.02 -0.10 -0.04 1.69 1.61 1bk9A1 LYS 11 HD3 0.14 -0.03 -0.06 -0.04 1.68 1.69 1bk9A1 LYS 11 HE2 0.14 0.00 -0.05 -0.04 2.99 3.04 1bk9A1 LYS 11 HE3 0.30 -0.03 -0.11 -0.04 2.99 3.11 1bk9A1 VAL 12 H 0.01 0.54 -0.09 -0.55 8.24 8.15 1bk9A1 VAL 12 HA 0.00 0.11 0.51 -0.75 4.13 4.00 1bk9A1 VAL 12 HB 0.00 0.00 0.08 -0.04 2.12 2.16 1bk9A1 VAL 12 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 1bk9A1 VAL 12 HG23 -0.02 0.00 0.00 -0.04 0.95 0.89 1bk9A1 ALA 13 H 0.02 0.45 0.18 -0.55 8.40 8.51 1bk9A1 ALA 13 HA 0.01 0.14 0.73 -0.75 4.34 4.46 1bk9A1 ALA 13 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1bk9A1 LYS 14 H 0.01 0.20 -0.39 -0.55 8.42 7.69 1bk9A1 LYS 14 HA 0.01 0.22 0.30 -0.75 4.32 4.10 1bk9A1 LYS 14 HB2 -0.02 0.09 -0.25 -0.04 1.87 1.66 1bk9A1 LYS 14 HB3 -0.01 -0.10 0.19 -0.04 1.79 1.83 1bk9A1 LYS 14 HG2 -0.00 -0.10 0.01 -0.04 1.46 1.33 1bk9A1 LYS 14 HG3 0.01 0.24 -0.03 -0.04 1.46 1.63 1bk9A1 LYS 14 HD2 0.00 0.09 -0.03 -0.04 1.69 1.71 1bk9A1 LYS 14 HD3 -0.00 0.05 -0.21 -0.04 1.68 1.48 1bk9A1 LYS 14 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1bk9A1 LYS 14 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1bk9A1 LYS 16 H 0.04 0.29 -0.18 -0.55 8.42 8.02 1bk9A1 LYS 16 HA 0.12 0.14 0.75 -0.75 4.32 4.57 1bk9A1 LYS 16 HB2 0.13 -0.04 -0.26 -0.04 1.87 1.65 1bk9A1 LYS 16 HB3 0.23 -0.05 -0.11 -0.04 1.79 1.81 1bk9A1 LYS 16 HG2 -0.12 0.37 -0.39 -0.04 1.46 1.28 1bk9A1 LYS 16 HG3 -0.31 -0.06 -0.14 -0.04 1.46 0.92 1bk9A1 LYS 16 HD2 -0.94 -0.11 -0.02 -0.04 1.69 0.58 1bk9A1 LYS 16 HD3 -0.10 0.10 0.06 -0.04 1.68 1.71 1bk9A1 LYS 16 HE2 -0.60 -0.04 -0.02 -0.04 2.99 2.29 1bk9A1 LYS 16 HE3 -0.42 -0.06 0.01 -0.04 2.99 2.47 1bk9A1 SER 17 H 0.25 0.19 0.08 -0.55 8.46 8.43 1bk9A1 SER 17 HA 0.05 0.19 0.85 -0.75 4.49 4.83 1bk9A1 SER 17 HB2 -0.19 0.14 0.07 -0.04 3.95 3.93 1bk9A1 SER 17 HB3 -0.19 0.03 0.11 -0.04 3.93 3.84 1bk9A1 GLY 18 H 0.07 0.29 0.16 -0.55 8.43 8.40 1bk9A1 GLY 18 HA2 0.30 0.14 0.29 -0.51 4.01 4.23 1bk9A1 GLY 18 HA3 0.01 0.13 0.28 -0.51 4.01 3.92 1bk9A1 MET 19 H 0.16 0.07 -0.09 -0.55 8.47 8.07 1bk9A1 MET 19 HA 0.16 0.13 0.18 -0.75 4.52 4.25 1bk9A1 MET 19 HB2 0.16 -0.01 0.07 -0.04 2.15 2.33 1bk9A1 MET 19 HB3 0.33 -0.00 0.01 -0.04 2.03 2.32 1bk9A1 MET 19 HG2 0.03 0.02 -0.06 -0.04 2.63 2.59 1bk9A1 MET 19 HG3 0.04 0.04 0.02 -0.04 2.56 2.61 1bk9A1 MET 19 HE3 0.14 -0.01 -0.05 -0.04 2.10 2.15 1bk9A1 PHE 20 H 0.33 -0.05 -0.43 -0.55 8.34 7.64 1bk9A1 PHE 20 HA -0.27 0.17 0.51 -0.75 4.62 4.28 1bk9A1 PHE 20 HB2 -0.50 -0.04 0.05 -0.04 3.15 2.62 1bk9A1 PHE 20 HB3 -0.93 0.06 -0.00 -0.04 3.06 2.14 1bk9A1 PHE 20 HD2 -0.25 -0.10 -0.06 -0.04 7.28 6.84 1bk9A1 PHE 20 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.21 1bk9A1 PHE 20 HZ -0.07 0.02 -0.03 -0.04 7.32 7.19 1bk9A1 TRP 21 H 0.10 0.40 -0.18 -0.55 7.97 7.74 1bk9A1 TRP 21 HE1 -0.12 0.02 0.02 -0.04 10.20 10.07 1bk9A1 TRP 21 HA -0.01 0.26 1.05 -0.75 4.62 5.17 1bk9A1 TRP 21 HB2 -0.65 0.11 -0.00 -0.04 3.23 2.65 1bk9A1 TRP 21 HB3 -0.99 -0.04 0.02 -0.04 3.23 2.18 1bk9A1 TRP 21 HD1 -0.14 -0.10 0.03 -0.04 7.22 6.97 1bk9A1 TRP 21 HE3 0.08 -0.03 0.05 -0.04 7.59 7.65 1bk9A1 TRP 21 HZ2 -0.07 0.01 -0.01 -0.04 7.44 7.33 1bk9A1 TRP 21 HZ3 0.03 -0.05 0.00 -0.04 7.13 7.07 1bk9A1 TRP 21 HH2 -0.04 -0.00 -0.01 -0.04 7.19 7.10 1bk9A1 TYR 22 H 0.23 0.51 -0.03 -0.55 8.29 8.45 1bk9A1 TYR 22 HA 0.16 0.13 0.78 -0.75 4.56 4.88 1bk9A1 TYR 22 HB2 -0.14 0.01 0.03 -0.04 3.06 2.93 1bk9A1 TYR 22 HB3 -0.22 -0.01 0.09 -0.04 2.98 2.79 1bk9A1 TYR 22 HD2 -0.30 -0.05 -0.14 -0.04 7.15 6.62 1bk9A1 TYR 22 HE2 -0.24 -0.02 -0.18 -0.04 6.85 6.38 1bk9A1 SER 23 H 0.38 0.15 -0.16 -0.55 8.46 8.28 1bk9A1 SER 23 HA 0.16 0.16 0.64 -0.75 4.49 4.70 1bk9A1 SER 23 HB2 0.14 -0.05 0.07 -0.04 3.95 4.07 1bk9A1 SER 23 HB3 0.19 -0.08 -0.01 -0.04 3.93 3.99 1bk9A1 ASN 24 H -0.53 -0.00 -0.26 -0.55 8.53 7.20 1bk9A1 ASN 24 HD21 -0.20 -0.01 0.09 -0.04 7.03 6.86 1bk9A1 ASN 24 HD22 -0.35 0.03 0.07 -0.04 7.74 7.45 1bk9A1 ASN 24 HA -0.30 0.25 0.55 -0.75 4.76 4.51 1bk9A1 ASN 24 HB2 -0.33 0.08 -0.18 -0.04 2.88 2.40 1bk9A1 ASN 24 HB3 -1.62 -0.05 0.10 -0.04 2.79 1.18 1bk9A1 TYR 25 H -0.07 0.76 0.01 -0.55 8.29 8.45 1bk9A1 TYR 25 HA -0.14 0.16 0.82 -0.75 4.56 4.65 1bk9A1 TYR 25 HB2 0.20 0.07 -0.05 -0.04 3.06 3.24 1bk9A1 TYR 25 HB3 0.11 -0.02 0.11 -0.04 2.98 3.13 1bk9A1 TYR 25 HD2 0.14 -0.00 -0.19 -0.04 7.15 7.06 1bk9A1 TYR 25 HE2 -0.51 -0.17 -0.24 -0.04 6.85 5.90 1bk9A1 GLY 26 H -0.21 0.71 0.21 -0.55 8.43 8.60 1bk9A1 GLY 26 HA2 -0.40 0.13 0.35 -0.51 4.01 3.59 1bk9A1 GLY 26 HA3 -0.22 -0.13 0.36 -0.51 4.01 3.52 1bk9A1 CYS 27 H -0.05 0.07 0.17 -0.55 8.50 8.14 1bk9A1 CYS 27 HA -0.06 0.10 0.45 -0.75 4.58 4.31 1bk9A1 CYS 27 HB2 0.01 -0.07 -0.04 -0.04 2.97 2.82 1bk9A1 CYS 27 HB3 -0.36 0.40 0.05 -0.04 2.97 3.02 1bk9A1 TYR 28 H 0.10 -0.08 -0.13 -0.55 8.29 7.63 1bk9A1 TYR 28 HA 0.07 0.42 0.94 -0.75 4.56 5.23 1bk9A1 TYR 28 HB2 0.11 -0.05 -0.01 -0.04 3.06 3.06 1bk9A1 TYR 28 HB3 0.13 -0.00 -0.24 -0.04 2.98 2.83 1bk9A1 TYR 28 HD2 0.06 -0.06 -0.20 -0.04 7.15 6.91 1bk9A1 TYR 28 HE2 0.04 0.05 -0.55 -0.04 6.85 6.35 1bk9A1 CYS 29 H 0.18 0.30 -0.03 -0.55 8.50 8.39 1bk9A1 CYS 29 HA 0.22 0.09 0.70 -0.75 4.58 4.83 1bk9A1 CYS 29 HB2 0.27 0.07 0.25 -0.04 2.97 3.51 1bk9A1 CYS 29 HB3 0.24 0.12 0.10 -0.04 2.97 3.39 1bk9A1 GLY 30 H 0.15 0.61 0.18 -0.55 8.43 8.82 1bk9A1 GLY 30 HA2 0.16 -0.01 0.24 -0.51 4.01 3.89 1bk9A1 GLY 30 HA3 0.08 0.11 0.38 -0.51 4.01 4.07 1bk9A1 TRP 31 H 0.31 0.09 0.12 -0.55 7.97 7.95 1bk9A1 TRP 31 HE1 0.06 -0.00 0.00 -0.04 10.20 10.21 1bk9A1 TRP 31 HA 0.10 0.02 0.53 -0.75 4.62 4.52 1bk9A1 TRP 31 HB2 0.07 -0.03 0.14 -0.04 3.23 3.36 1bk9A1 TRP 31 HB3 0.04 -0.00 0.07 -0.04 3.23 3.30 1bk9A1 TRP 31 HD1 0.05 0.00 -0.14 -0.04 7.22 7.09 1bk9A1 TRP 31 HE3 0.13 0.00 -0.01 -0.04 7.59 7.67 1bk9A1 TRP 31 HZ2 0.07 -0.01 0.02 -0.04 7.44 7.48 1bk9A1 TRP 31 HZ3 0.17 -0.03 -0.00 -0.04 7.13 7.23 1bk9A1 TRP 31 HH2 0.11 -0.07 0.01 -0.04 7.19 7.20 1bk9A1 GLY 32 H -0.60 0.03 0.21 -0.55 8.43 7.52 1bk9A1 GLY 32 HA2 -0.12 -0.00 0.34 -0.51 4.01 3.71 1bk9A1 GLY 32 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 1bk9A1 GLY 33 H -0.00 0.10 0.17 -0.55 8.43 8.15 1bk9A1 GLY 33 HA2 -0.21 0.08 0.28 -0.51 4.01 3.66 1bk9A1 GLY 33 HA3 -0.42 0.19 0.73 -0.51 4.01 4.00 1bk9A1 GLN 34 H -0.44 0.44 0.18 -0.55 8.47 8.10 1bk9A1 GLN 34 HE21 -0.03 -0.16 -0.04 -0.04 6.97 6.70 1bk9A1 GLN 34 HE22 -0.03 0.64 -0.00 -0.04 7.69 8.25 1bk9A1 GLN 34 HA 0.02 0.14 0.63 -0.75 4.36 4.41 1bk9A1 GLN 34 HB2 -0.05 0.34 -0.21 -0.04 2.15 2.20 1bk9A1 GLN 34 HB3 0.01 -0.10 0.03 -0.04 2.02 1.91 1bk9A1 GLN 34 HG2 0.00 -0.09 -0.01 -0.04 2.40 2.26 1bk9A1 GLN 34 HG3 -0.01 0.05 -0.22 -0.04 2.39 2.17 1bk9A1 GLY 35 H 0.06 0.08 -0.09 -0.55 8.43 7.93 1bk9A1 GLY 35 HA2 0.04 0.08 -0.09 -0.51 4.01 3.52 1bk9A1 GLY 35 HA3 0.02 0.03 0.37 -0.51 4.01 3.91 1bk9A1 ARG 36 H 0.06 0.12 0.11 -0.55 8.46 8.19 1bk9A1 ARG 36 HA -0.05 0.16 0.61 -0.75 4.34 4.31 1bk9A1 ARG 36 HB2 0.02 -0.05 0.01 -0.04 1.90 1.84 1bk9A1 ARG 36 HB3 -0.04 0.13 -0.04 -0.04 1.80 1.82 1bk9A1 ARG 36 HG2 -0.03 0.07 0.03 -0.04 1.67 1.70 1bk9A1 ARG 36 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 1bk9A1 ARG 36 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1bk9A1 ARG 36 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1bk9A1 PRO 37 HA 0.09 -0.09 0.47 -0.51 4.44 4.39 1bk9A1 PRO 37 HB2 -0.16 0.03 0.02 -0.04 2.28 2.13 1bk9A1 PRO 37 HB3 -0.10 -0.04 -0.20 -0.04 2.02 1.64 1bk9A1 PRO 37 HG2 -0.80 0.06 0.05 -0.04 2.03 1.29 1bk9A1 PRO 37 HG3 -0.94 0.07 -0.01 -0.04 2.03 1.11 1bk9A1 PRO 37 HD2 -0.33 0.09 0.21 -0.04 3.68 3.61 1bk9A1 PRO 37 HD3 -0.49 0.28 0.19 -0.04 3.65 3.59 1bk9A1 GLN 38 H -0.11 -0.02 0.18 -0.55 8.47 7.98 1bk9A1 GLN 38 HE21 0.13 -0.03 0.03 -0.04 6.97 7.06 1bk9A1 GLN 38 HE22 0.09 0.29 0.06 -0.04 7.69 8.09 1bk9A1 GLN 38 HA -0.12 0.22 0.53 -0.75 4.36 4.24 1bk9A1 GLN 38 HB2 -0.74 -0.15 0.12 -0.04 2.15 1.34 1bk9A1 GLN 38 HB3 -0.61 0.05 0.06 -0.04 2.02 1.49 1bk9A1 GLN 38 HG2 -0.14 0.01 0.14 -0.04 2.40 2.36 1bk9A1 GLN 38 HG3 -0.71 -0.02 0.06 -0.04 2.39 1.67 1bk9A1 ASP 39 H -0.16 0.12 -0.04 -0.55 8.40 7.76 1bk9A1 ASP 39 HA -0.07 0.25 0.52 -0.75 4.63 4.57 1bk9A1 ASP 39 HB2 -0.03 0.05 0.15 -0.04 2.71 2.84 1bk9A1 ASP 39 HB3 -0.41 0.20 -0.32 -0.04 2.70 2.13 1bk9A1 ALA 40 H 0.01 0.24 0.11 -0.55 8.40 8.22 1bk9A1 ALA 40 HA 0.02 0.13 0.27 -0.75 4.34 4.00 1bk9A1 ALA 40 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 1bk9A1 THR 41 H 0.09 0.15 -0.05 -0.55 8.28 7.93 1bk9A1 THR 41 HA 0.21 0.15 0.32 -0.75 4.39 4.32 1bk9A1 THR 41 HB 0.00 -0.08 0.02 -0.04 4.32 4.22 1bk9A1 THR 41 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1bk9A1 ASP 42 H 0.10 0.05 -0.36 -0.55 8.40 7.64 1bk9A1 ASP 42 HA 0.22 0.09 0.30 -0.75 4.63 4.49 1bk9A1 ASP 42 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 1bk9A1 ASP 42 HB3 -0.02 -0.04 0.10 -0.04 2.70 2.70 1bk9A1 ARG 43 H 0.04 0.49 -0.20 -0.55 8.46 8.24 1bk9A1 ARG 43 HA 0.04 0.04 0.54 -0.75 4.34 4.20 1bk9A1 ARG 43 HB2 -0.02 0.03 0.04 -0.04 1.90 1.91 1bk9A1 ARG 43 HB3 0.02 0.11 0.10 -0.04 1.80 1.99 1bk9A1 ARG 43 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.57 1bk9A1 ARG 43 HG3 0.07 -0.02 0.07 -0.04 1.67 1.75 1bk9A1 ARG 43 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1bk9A1 ARG 43 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1bk9A1 CYS 44 H 0.08 0.50 -0.14 -0.55 8.50 8.39 1bk9A1 CYS 44 HA -0.05 0.02 0.36 -0.75 4.58 4.15 1bk9A1 CYS 44 HB2 0.12 0.12 0.06 -0.04 2.97 3.23 1bk9A1 CYS 44 HB3 -0.38 -0.04 0.03 -0.04 2.97 2.54 1bk9A1 CYS 45 H 0.20 0.36 -0.22 -0.55 8.50 8.29 1bk9A1 CYS 45 HA 0.15 0.03 0.47 -0.75 4.58 4.48 1bk9A1 CYS 45 HB2 0.27 0.01 -0.11 -0.04 2.97 3.10 1bk9A1 CYS 45 HB3 0.24 0.23 -0.22 -0.04 2.97 3.18 1bk9A1 PHE 46 H 0.15 0.49 -0.12 -0.55 8.34 8.31 1bk9A1 PHE 46 HA -0.31 0.08 0.39 -0.75 4.62 4.02 1bk9A1 PHE 46 HB2 -0.76 -0.02 0.06 -0.04 3.15 2.39 1bk9A1 PHE 46 HB3 -0.25 0.09 0.22 -0.04 3.06 3.07 1bk9A1 PHE 46 HD2 -0.74 -0.01 -0.08 -0.04 7.28 6.42 1bk9A1 PHE 46 HE2 -0.15 0.08 -0.11 -0.04 7.38 7.16 1bk9A1 PHE 46 HZ -0.11 0.21 -0.62 -0.04 7.32 6.76 1bk9A1 VAL 47 H -0.02 0.64 -0.14 -0.55 8.24 8.17 1bk9A1 VAL 47 HA -0.40 0.04 0.37 -0.75 4.13 3.38 1bk9A1 VAL 47 HB -0.09 0.10 0.13 -0.04 2.12 2.22 1bk9A1 VAL 47 HG13 -0.13 -0.02 -0.07 -0.04 0.97 0.71 1bk9A1 VAL 47 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 1bk9A1 HIS 48 H -0.07 0.46 -0.25 -0.55 8.41 8.00 1bk9A1 HIS 48 HA -0.31 -0.02 0.35 -0.75 4.63 3.89 1bk9A1 HIS 48 HB2 -0.27 0.06 0.15 -0.04 3.26 3.16 1bk9A1 HIS 48 HB3 -0.21 0.17 0.17 -0.04 3.20 3.29 1bk9A1 HIS 48 HD2 -0.47 0.22 -0.14 -0.04 6.97 6.54 1bk9A1 HIS 48 HE1 -1.24 -0.04 -0.07 -0.04 7.75 6.37 1bk9A1 ASP 49 H -0.17 0.58 -0.21 -0.55 8.40 8.05 1bk9A1 ASP 49 HA -0.31 -0.03 0.55 -0.75 4.63 4.07 1bk9A1 ASP 49 HB2 -0.15 0.18 0.17 -0.04 2.71 2.87 1bk9A1 ASP 49 HB3 -0.11 -0.08 -0.04 -0.04 2.70 2.43 1bk9A1 CYS 50 H -0.39 0.60 -0.11 -0.55 8.50 8.05 1bk9A1 CYS 50 HA -0.22 0.00 0.40 -0.75 4.58 4.01 1bk9A1 CYS 50 HB2 -0.38 0.14 0.17 -0.04 2.97 2.86 1bk9A1 CYS 50 HB3 -0.28 -0.08 0.03 -0.04 2.97 2.60 1bk9A1 CYS 51 H -0.27 0.70 -0.07 -0.55 8.50 8.31 1bk9A1 CYS 51 HA -0.13 -0.01 0.36 -0.75 4.58 4.05 1bk9A1 CYS 51 HB2 -0.20 0.09 0.10 -0.04 2.97 2.93 1bk9A1 CYS 51 HB3 -0.30 0.09 0.19 -0.04 2.97 2.91 1bk9A1 TYR 52 H -0.22 0.58 -0.12 -0.55 8.29 7.98 1bk9A1 TYR 52 HA -0.20 -0.04 0.37 -0.75 4.56 3.93 1bk9A1 TYR 52 HB2 -0.31 0.18 0.22 -0.04 3.06 3.11 1bk9A1 TYR 52 HB3 -0.20 -0.06 0.02 -0.04 2.98 2.70 1bk9A1 TYR 52 HD2 -0.30 -0.03 -0.01 -0.04 7.15 6.76 1bk9A1 TYR 52 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.62 1bk9A1 GLY 53 H -0.07 0.53 -0.24 -0.55 8.43 8.10 1bk9A1 GLY 53 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.78 1bk9A1 GLY 53 HA3 -0.06 0.02 0.33 -0.51 4.01 3.79 1bk9A1 LYS 54 H -0.07 0.40 -0.45 -0.55 8.42 7.75 1bk9A1 LYS 54 HA -0.05 0.04 0.60 -0.75 4.32 4.16 1bk9A1 LYS 54 HB2 -0.07 0.17 0.12 -0.04 1.87 2.05 1bk9A1 LYS 54 HB3 -0.06 -0.10 0.04 -0.04 1.79 1.63 1bk9A1 LYS 54 HG2 -0.06 -0.02 -0.00 -0.04 1.46 1.34 1bk9A1 LYS 54 HG3 -0.07 -0.00 -0.02 -0.04 1.46 1.32 1bk9A1 LYS 54 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 1bk9A1 LYS 54 HD3 -0.04 -0.02 0.08 -0.04 1.68 1.65 1bk9A1 LYS 54 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 1bk9A1 LYS 54 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1bk9A1 VAL 55 H -0.06 0.50 -0.25 -0.55 8.24 7.89 1bk9A1 VAL 55 HA -0.05 -0.01 0.65 -0.75 4.13 3.97 1bk9A1 VAL 55 HB -0.11 0.11 0.19 -0.04 2.12 2.28 1bk9A1 VAL 55 HG13 -0.07 -0.06 -0.22 -0.04 0.97 0.58 1bk9A1 VAL 55 HG23 -0.09 0.03 -0.05 -0.04 0.95 0.80 1bk9A1 THR 56 H -0.04 0.19 0.22 -0.55 8.28 8.11 1bk9A1 THR 56 HA -0.02 0.14 0.79 -0.75 4.39 4.54 1bk9A1 THR 56 HB -0.02 -0.02 0.17 -0.04 4.32 4.40 1bk9A1 THR 56 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1bk9A1 GLY 59 H -0.02 0.21 0.13 -0.55 8.43 8.20 1bk9A1 GLY 59 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 1bk9A1 GLY 59 HA3 -0.01 0.20 0.94 -0.51 4.01 4.63 1bk9A1 CYS 61 H -0.03 0.35 -0.04 -0.55 8.50 8.23 1bk9A1 CYS 61 HA -0.01 0.11 0.57 -0.75 4.58 4.50 1bk9A1 CYS 61 HB2 -0.00 -0.07 -0.00 -0.04 2.97 2.85 1bk9A1 CYS 61 HB3 -0.01 0.13 -0.28 -0.04 2.97 2.78 1bk9A1 ASP 67 H -0.02 0.19 0.08 -0.55 8.40 8.11 1bk9A1 ASP 67 HA -0.05 0.31 0.72 -0.75 4.63 4.86 1bk9A1 ASP 67 HB2 -0.00 0.09 -0.06 -0.04 2.71 2.70 1bk9A1 ASP 67 HB3 0.00 -0.07 0.20 -0.04 2.70 2.80 1bk9A1 PRO 68 HA -0.22 0.14 0.41 -0.51 4.44 4.27 1bk9A1 PRO 68 HB2 -1.00 0.01 0.04 -0.04 2.28 1.29 1bk9A1 PRO 68 HB3 -1.55 0.06 0.09 -0.04 2.02 0.59 1bk9A1 PRO 68 HG2 -0.44 0.19 0.14 -0.04 2.03 1.88 1bk9A1 PRO 68 HG3 -0.35 0.03 0.03 -0.04 2.03 1.70 1bk9A1 PRO 68 HD2 -0.15 0.07 0.25 -0.04 3.68 3.81 1bk9A1 PRO 68 HD3 -0.13 0.36 0.35 -0.04 3.65 4.20 1bk9A1 LYS 69 H -0.01 0.09 -0.17 -0.55 8.42 7.77 1bk9A1 LYS 69 HA 0.18 0.11 0.58 -0.75 4.32 4.43 1bk9A1 LYS 69 HB2 0.11 -0.04 0.05 -0.04 1.87 1.94 1bk9A1 LYS 69 HB3 0.19 0.00 0.02 -0.04 1.79 1.97 1bk9A1 LYS 69 HG2 0.57 0.05 0.03 -0.04 1.46 2.07 1bk9A1 LYS 69 HG3 0.20 -0.01 0.06 -0.04 1.46 1.67 1bk9A1 LYS 69 HD2 0.12 -0.04 0.02 -0.04 1.69 1.74 1bk9A1 LYS 69 HD3 0.15 0.01 0.01 -0.04 1.68 1.81 1bk9A1 LYS 69 HE2 0.37 0.03 0.02 -0.04 2.99 3.36 1bk9A1 LYS 69 HE3 0.20 0.02 0.03 -0.04 2.99 3.19 1bk9A1 MET 70 H 0.04 -0.01 -0.07 -0.55 8.47 7.88 1bk9A1 MET 70 HA 0.04 0.15 0.75 -0.75 4.52 4.71 1bk9A1 MET 70 HB2 0.02 -0.04 0.11 -0.04 2.15 2.20 1bk9A1 MET 70 HB3 0.02 0.02 -0.04 -0.04 2.03 2.00 1bk9A1 MET 70 HG2 0.04 -0.04 -0.00 -0.04 2.63 2.59 1bk9A1 MET 70 HG3 0.02 0.03 0.00 -0.04 2.56 2.58 1bk9A1 MET 70 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 1bk9A1 ASP 71 H 0.01 0.38 0.11 -0.55 8.40 8.35 1bk9A1 ASP 71 HA 0.01 0.00 0.46 -0.75 4.63 4.36 1bk9A1 ASP 71 HB2 0.02 0.18 0.11 -0.04 2.71 2.98 1bk9A1 ASP 71 HB3 0.04 0.03 -0.03 -0.04 2.70 2.70 1bk9A1 VAL 72 H 0.01 0.07 0.20 -0.55 8.24 7.98 1bk9A1 VAL 72 HA -0.12 0.21 0.72 -0.75 4.13 4.18 1bk9A1 VAL 72 HB -0.01 -0.07 0.17 -0.04 2.12 2.18 1bk9A1 VAL 72 HG13 -0.05 0.02 -0.01 -0.04 0.97 0.89 1bk9A1 VAL 72 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1bk9A1 TYR 73 H -0.42 0.22 0.16 -0.55 8.29 7.69 1bk9A1 TYR 73 HA 0.05 0.15 0.94 -0.75 4.56 4.94 1bk9A1 TYR 73 HB2 0.09 -0.01 0.06 -0.04 3.06 3.16 1bk9A1 TYR 73 HB3 0.05 0.07 -0.02 -0.04 2.98 3.04 1bk9A1 TYR 73 HD2 0.18 0.01 -0.30 -0.04 7.15 6.99 1bk9A1 TYR 73 HE2 0.05 0.02 -0.13 -0.04 6.85 6.75 1bk9A1 SER 74 H 0.26 0.24 0.12 -0.55 8.46 8.53 1bk9A1 SER 74 HA 0.10 0.20 0.87 -0.75 4.49 4.90 1bk9A1 SER 74 HB2 0.05 0.05 -0.08 -0.04 3.95 3.92 1bk9A1 SER 74 HB3 0.09 -0.04 -0.12 -0.04 3.93 3.82 1bk9A1 PHE 75 H -0.11 0.32 0.22 -0.55 8.34 8.21 1bk9A1 PHE 75 HA 0.06 0.21 0.71 -0.75 4.62 4.85 1bk9A1 PHE 75 HB2 0.07 0.04 -0.06 -0.04 3.15 3.16 1bk9A1 PHE 75 HB3 0.14 0.02 -0.22 -0.04 3.06 2.96 1bk9A1 PHE 75 HD2 0.20 0.01 -0.32 -0.04 7.28 7.14 1bk9A1 PHE 75 HE2 0.07 0.00 -0.10 -0.04 7.38 7.32 1bk9A1 PHE 75 HZ 0.07 -0.00 -0.08 -0.04 7.32 7.27 1bk9A1 SER 76 H 0.21 0.56 0.33 -0.55 8.46 9.01 1bk9A1 SER 76 HA -0.02 0.17 0.81 -0.75 4.49 4.69 1bk9A1 SER 76 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 1bk9A1 SER 76 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 1bk9A1 GLU 77 H 0.06 0.19 0.18 -0.55 8.60 8.49 1bk9A1 GLU 77 HA 0.11 0.33 1.00 -0.75 4.29 4.97 1bk9A1 GLU 77 HB2 0.07 -0.03 0.16 -0.04 2.09 2.24 1bk9A1 GLU 77 HB3 0.06 0.00 -0.00 -0.04 1.99 2.01 1bk9A1 GLU 77 HG2 0.10 0.05 -0.06 -0.04 2.34 2.39 1bk9A1 GLU 77 HG3 0.19 0.02 -0.12 -0.04 2.34 2.39 1bk9A1 GLU 78 H 0.05 0.74 0.29 -0.55 8.60 9.13 1bk9A1 GLU 78 HA 0.03 0.10 0.74 -0.75 4.29 4.40 1bk9A1 GLU 78 HB2 0.03 0.03 -0.42 -0.04 2.09 1.69 1bk9A1 GLU 78 HB3 0.03 0.03 -0.13 -0.04 1.99 1.88 1bk9A1 GLU 78 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.25 1bk9A1 GLU 78 HG3 0.02 0.02 0.06 -0.04 2.34 2.39 1bk9A1 ASN 79 H 0.02 0.18 0.13 -0.55 8.53 8.31 1bk9A1 ASN 79 HD21 0.01 0.00 0.02 -0.04 7.03 7.01 1bk9A1 ASN 79 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 1bk9A1 ASN 79 HA 0.01 0.04 0.31 -0.75 4.76 4.37 1bk9A1 ASN 79 HB2 0.01 0.08 -0.23 -0.04 2.88 2.70 1bk9A1 ASN 79 HB3 0.01 0.05 0.19 -0.04 2.79 2.99 1bk9A1 GLY 80 H 0.02 -0.03 -0.48 -0.55 8.43 7.40 1bk9A1 GLY 80 HA2 0.02 -0.01 0.20 -0.51 4.01 3.71 1bk9A1 GLY 80 HA3 0.01 0.11 0.55 -0.51 4.01 4.16 1bk9A1 ASP 81 H 0.02 0.35 -0.04 -0.55 8.40 8.19 1bk9A1 ASP 81 HA 0.01 0.13 0.75 -0.75 4.63 4.77 1bk9A1 ASP 81 HB2 0.01 0.07 -0.36 -0.04 2.71 2.39 1bk9A1 ASP 81 HB3 0.01 0.03 -0.10 -0.04 2.70 2.61 1bk9A1 ILE 82 H 0.00 0.18 0.14 -0.55 8.25 8.02 1bk9A1 ILE 82 HA 0.09 0.16 0.80 -0.75 4.18 4.48 1bk9A1 ILE 82 HB -0.04 -0.01 0.14 -0.04 1.89 1.94 1bk9A1 ILE 82 HG12 -0.00 -0.03 -0.06 -0.04 1.49 1.36 1bk9A1 ILE 82 HG13 -0.07 0.02 0.00 -0.04 1.21 1.13 1bk9A1 ILE 82 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.59 1bk9A1 ILE 82 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.75 1bk9A1 VAL 83 H 0.13 0.70 0.26 -0.55 8.24 8.78 1bk9A1 VAL 83 HA 0.03 0.17 0.90 -0.75 4.13 4.48 1bk9A1 VAL 83 HB 0.07 -0.07 0.08 -0.04 2.12 2.15 1bk9A1 VAL 83 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 1bk9A1 VAL 83 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 1bk9A1 CYS 84 H 0.01 0.18 0.09 -0.55 8.50 8.23 1bk9A1 CYS 84 HA 0.11 0.11 0.70 -0.75 4.58 4.75 1bk9A1 CYS 84 HB2 -0.03 -0.01 0.12 -0.04 2.97 3.01 1bk9A1 CYS 84 HB3 -0.05 0.06 0.10 -0.04 2.97 3.04 1bk9A1 GLY 85 H 0.11 0.64 0.24 -0.55 8.43 8.87 1bk9A1 GLY 85 HA2 0.03 0.22 0.80 -0.51 4.01 4.55 1bk9A1 GLY 85 HA3 0.05 -0.06 0.23 -0.51 4.01 3.72 1bk9A1 GLY 86 H 0.03 0.15 0.10 -0.55 8.43 8.16 1bk9A1 GLY 86 HA2 0.03 0.04 0.33 -0.51 4.01 3.89 1bk9A1 GLY 86 HA3 0.05 0.13 0.71 -0.51 4.01 4.39 1bk9A1 ASP 88 H 0.02 0.15 0.13 -0.55 8.40 8.15 1bk9A1 ASP 88 HA 0.01 0.27 0.87 -0.75 4.63 5.02 1bk9A1 ASP 88 HB2 0.01 0.04 0.18 -0.04 2.71 2.90 1bk9A1 ASP 88 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 1bk9A1 ASP 89 H 0.02 0.13 -0.26 -0.55 8.40 7.75 1bk9A1 ASP 89 HA 0.01 0.32 1.01 -0.75 4.63 5.21 1bk9A1 ASP 89 HB2 0.02 0.05 -0.01 -0.04 2.71 2.72 1bk9A1 ASP 89 HB3 0.03 -0.04 0.15 -0.04 2.70 2.79 1bk9A1 PRO 90 HA -0.01 0.11 0.19 -0.51 4.44 4.23 1bk9A1 PRO 90 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 1bk9A1 PRO 90 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 1bk9A1 PRO 90 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 1bk9A1 PRO 90 HG3 -0.00 0.09 0.05 -0.04 2.03 2.13 1bk9A1 PRO 90 HD2 0.00 0.04 0.20 -0.04 3.68 3.87 1bk9A1 PRO 90 HD3 0.00 0.35 0.31 -0.04 3.65 4.27 1bk9A1 CYS 91 H -0.00 0.16 -0.12 -0.55 8.50 7.98 1bk9A1 CYS 91 HA -0.02 0.13 0.28 -0.75 4.58 4.21 1bk9A1 CYS 91 HB2 -0.01 0.07 0.07 -0.04 2.97 3.06 1bk9A1 CYS 91 HB3 -0.00 -0.04 -0.01 -0.04 2.97 2.87 1bk9A1 LYS 92 H 0.01 0.09 -0.24 -0.55 8.42 7.73 1bk9A1 LYS 92 HA 0.05 0.05 0.22 -0.75 4.32 3.88 1bk9A1 LYS 92 HB2 0.06 0.03 0.10 -0.04 1.87 2.02 1bk9A1 LYS 92 HB3 0.13 0.01 -0.02 -0.04 1.79 1.87 1bk9A1 LYS 92 HG2 0.07 0.01 -0.11 -0.04 1.46 1.38 1bk9A1 LYS 92 HG3 0.03 -0.09 -0.02 -0.04 1.46 1.34 1bk9A1 LYS 92 HD2 0.04 -0.07 0.05 -0.04 1.69 1.67 1bk9A1 LYS 92 HD3 0.06 0.32 0.08 -0.04 1.68 2.10 1bk9A1 LYS 92 HE2 0.03 -0.06 0.01 -0.04 2.99 2.92 1bk9A1 LYS 92 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1bk9A1 LYS 93 H 0.01 0.50 -0.20 -0.55 8.42 8.17 1bk9A1 LYS 93 HA -0.04 0.01 0.52 -0.75 4.32 4.07 1bk9A1 LYS 93 HB2 0.00 0.09 -0.04 -0.04 1.87 1.88 1bk9A1 LYS 93 HB3 -0.01 0.11 0.04 -0.04 1.79 1.88 1bk9A1 LYS 93 HG2 -0.04 -0.04 -0.26 -0.04 1.46 1.08 1bk9A1 LYS 93 HG3 -0.02 -0.07 -0.10 -0.04 1.46 1.23 1bk9A1 LYS 93 HD2 -0.00 0.02 -0.16 -0.04 1.69 1.51 1bk9A1 LYS 93 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.50 1bk9A1 LYS 93 HE2 -0.01 0.11 -0.06 -0.04 2.99 2.99 1bk9A1 LYS 93 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1bk9A1 GLU 94 H -0.03 0.54 -0.17 -0.55 8.60 8.38 1bk9A1 GLU 94 HA -0.06 0.00 0.38 -0.75 4.29 3.86 1bk9A1 GLU 94 HB2 -0.05 0.18 0.14 -0.04 2.09 2.32 1bk9A1 GLU 94 HB3 -0.06 -0.02 -0.02 -0.04 1.99 1.85 1bk9A1 GLU 94 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.24 1bk9A1 GLU 94 HG3 -0.03 0.07 0.01 -0.04 2.34 2.34 1bk9A1 ILE 95 H -0.06 0.41 -0.21 -0.55 8.25 7.85 1bk9A1 ILE 95 HA -0.07 0.03 0.28 -0.75 4.18 3.67 1bk9A1 ILE 95 HB 0.06 0.14 0.07 -0.04 1.89 2.12 1bk9A1 ILE 95 HG12 -0.17 -0.02 -0.10 -0.04 1.49 1.16 1bk9A1 ILE 95 HG13 -0.06 0.11 -0.06 -0.04 1.21 1.16 1bk9A1 ILE 95 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 1bk9A1 ILE 95 HD13 -0.00 -0.03 -0.33 -0.04 0.88 0.48 1bk9A1 CYS 96 H -0.28 0.46 -0.22 -0.55 8.50 7.91 1bk9A1 CYS 96 HA -1.17 -0.00 0.35 -0.75 4.58 3.00 1bk9A1 CYS 96 HB2 -0.86 -0.01 0.11 -0.04 2.97 2.17 1bk9A1 CYS 96 HB3 -0.29 0.18 0.21 -0.04 2.97 3.03 1bk9A1 GLU 97 H -0.17 0.62 -0.16 -0.55 8.60 8.35 1bk9A1 GLU 97 HA -0.11 -0.05 0.39 -0.75 4.29 3.76 1bk9A1 GLU 97 HB2 -0.09 0.17 0.19 -0.04 2.09 2.32 1bk9A1 GLU 97 HB3 -0.08 -0.05 0.06 -0.04 1.99 1.88 1bk9A1 GLU 97 HG2 -0.09 0.25 0.08 -0.04 2.34 2.54 1bk9A1 GLU 97 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 1bk9A1 CYS 98 H -0.10 0.56 -0.21 -0.55 8.50 8.21 1bk9A1 CYS 98 HA -0.10 -0.01 0.30 -0.75 4.58 4.01 1bk9A1 CYS 98 HB2 0.03 0.16 0.17 -0.04 2.97 3.28 1bk9A1 CYS 98 HB3 -0.28 -0.03 0.04 -0.04 2.97 2.67 1bk9A1 ASP 99 H -0.05 0.58 -0.10 -0.55 8.40 8.28 1bk9A1 ASP 99 HA -0.15 -0.01 0.39 -0.75 4.63 4.10 1bk9A1 ASP 99 HB2 0.00 0.11 0.14 -0.04 2.71 2.93 1bk9A1 ASP 99 HB3 0.30 -0.09 -0.00 -0.04 2.70 2.86 1bk9A1 ARG 100 H -0.10 0.75 -0.06 -0.55 8.46 8.50 1bk9A1 ARG 100 HA -0.05 -0.03 0.42 -0.75 4.34 3.93 1bk9A1 ARG 100 HB2 -0.12 -0.02 0.05 -0.04 1.90 1.77 1bk9A1 ARG 100 HB3 -0.09 0.11 0.16 -0.04 1.80 1.94 1bk9A1 ARG 100 HG2 -0.06 -0.01 -0.23 -0.04 1.67 1.33 1bk9A1 ARG 100 HG3 -0.07 -0.08 0.03 -0.04 1.67 1.51 1bk9A1 ARG 100 HD2 -0.06 -0.04 -0.06 -0.04 3.22 3.02 1bk9A1 ARG 100 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.12 1bk9A1 ALA 101 H -0.08 0.66 -0.01 -0.55 8.40 8.42 1bk9A1 ALA 101 HA -0.09 -0.00 0.44 -0.75 4.34 3.94 1bk9A1 ALA 101 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 1bk9A1 ALA 102 H -0.11 0.56 -0.18 -0.55 8.40 8.13 1bk9A1 ALA 102 HA -0.41 0.01 0.40 -0.75 4.34 3.59 1bk9A1 ALA 102 HB3 -0.31 0.02 0.09 -0.04 1.41 1.17 1bk9A1 ALA 103 H -0.07 0.60 -0.14 -0.55 8.40 8.25 1bk9A1 ALA 103 HA -0.02 -0.05 0.30 -0.75 4.34 3.82 1bk9A1 ALA 103 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 1bk9A1 ILE 104 H -0.11 0.58 -0.17 -0.55 8.25 8.00 1bk9A1 ILE 104 HA -0.04 0.04 0.39 -0.75 4.18 3.81 1bk9A1 ILE 104 HB -0.08 0.11 0.16 -0.04 1.89 2.04 1bk9A1 ILE 104 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 1bk9A1 ILE 104 HG13 -0.05 0.04 0.06 -0.04 1.21 1.23 1bk9A1 ILE 104 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1bk9A1 ILE 104 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.74 1bk9A1 CYS 105 H -0.20 0.62 -0.13 -0.55 8.50 8.24 1bk9A1 CYS 105 HA -0.08 -0.02 0.36 -0.75 4.58 4.09 1bk9A1 CYS 105 HB2 -0.18 0.13 0.14 -0.04 2.97 3.02 1bk9A1 CYS 105 HB3 -0.41 0.11 0.20 -0.04 2.97 2.84 1bk9A1 PHE 106 H -0.36 0.60 -0.25 -0.55 8.34 7.78 1bk9A1 PHE 106 HA -0.10 -0.06 0.24 -0.75 4.62 3.95 1bk9A1 PHE 106 HB2 -0.23 0.13 0.14 -0.04 3.15 3.15 1bk9A1 PHE 106 HB3 -0.34 -0.05 -0.04 -0.04 3.06 2.59 1bk9A1 PHE 106 HD2 -0.30 -0.06 -0.07 -0.04 7.28 6.80 1bk9A1 PHE 106 HE2 -0.20 -0.02 -0.11 -0.04 7.38 7.01 1bk9A1 PHE 106 HZ -0.07 0.01 -0.09 -0.04 7.32 7.13 1bk9A1 ARG 107 H 0.05 0.54 -0.10 -0.55 8.46 8.41 1bk9A1 ARG 107 HA 0.02 0.03 0.40 -0.75 4.34 4.04 1bk9A1 ARG 107 HB2 0.01 0.01 -0.04 -0.04 1.90 1.84 1bk9A1 ARG 107 HB3 -0.00 0.08 0.17 -0.04 1.80 2.01 1bk9A1 ARG 107 HG2 -0.00 -0.08 -0.12 -0.04 1.67 1.42 1bk9A1 ARG 107 HG3 -0.00 0.08 0.11 -0.04 1.67 1.81 1bk9A1 ARG 107 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 1bk9A1 ARG 107 HD3 -0.00 0.10 0.02 -0.04 3.22 3.29 1bk9A1 ASP 108 H 0.00 0.72 -0.12 -0.55 8.40 8.45 1bk9A1 ASP 108 HA 0.00 0.03 0.41 -0.75 4.63 4.32 1bk9A1 ASP 108 HB2 -0.01 0.10 0.11 -0.04 2.71 2.86 1bk9A1 ASP 108 HB3 -0.00 -0.09 0.08 -0.04 2.70 2.65 1bk9A1 ASN 109 H 0.06 0.48 -0.43 -0.55 8.53 8.08 1bk9A1 ASN 109 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 1bk9A1 ASN 109 HD22 0.02 0.35 -0.02 -0.04 7.74 8.05 1bk9A1 ASN 109 HA 0.05 0.14 0.91 -0.75 4.76 5.10 1bk9A1 ASN 109 HB2 0.11 0.16 0.02 -0.04 2.88 3.13 1bk9A1 ASN 109 HB3 0.09 -0.26 0.11 -0.04 2.79 2.69 1bk9A1 LEU 110 H 0.04 0.52 -0.24 -0.55 8.37 8.13 1bk9A1 LEU 110 HA 0.04 -0.02 0.48 -0.75 4.35 4.10 1bk9A1 LEU 110 HB2 -0.02 0.06 0.15 -0.04 1.64 1.80 1bk9A1 LEU 110 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.56 1bk9A1 LEU 110 HG 0.00 0.22 0.19 -0.04 1.64 2.01 1bk9A1 LEU 110 HD13 -0.05 0.03 0.11 -0.04 0.93 0.98 1bk9A1 LEU 110 HD23 -0.17 -0.05 -0.01 -0.04 0.89 0.62 1bk9A1 THR 111 H 0.03 0.20 -0.20 -0.55 8.28 7.76 1bk9A1 THR 111 HA 0.02 0.06 0.33 -0.75 4.39 4.05 1bk9A1 THR 111 HB 0.03 0.00 0.01 -0.04 4.32 4.31 1bk9A1 THR 111 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 1bk9A1 LEU 112 H 0.08 0.23 -0.49 -0.55 8.37 7.64 1bk9A1 LEU 112 HA 0.08 0.15 0.61 -0.75 4.35 4.43 1bk9A1 LEU 112 HB2 0.10 0.08 0.05 -0.04 1.64 1.83 1bk9A1 LEU 112 HB3 0.09 -0.11 0.11 -0.04 1.64 1.70 1bk9A1 LEU 112 HG 0.05 -0.08 0.05 -0.04 1.64 1.62 1bk9A1 LEU 112 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.77 1bk9A1 LEU 112 HD23 0.05 -0.02 0.05 -0.04 0.89 0.92 1bk9A1 TYR 113 H 0.18 0.42 -0.13 -0.55 8.29 8.21 1bk9A1 TYR 113 HA 0.13 -0.14 0.37 -0.75 4.56 4.16 1bk9A1 TYR 113 HB2 -0.04 0.06 0.15 -0.04 3.06 3.18 1bk9A1 TYR 113 HB3 -0.09 0.13 0.16 -0.04 2.98 3.15 1bk9A1 TYR 113 HD2 -0.18 0.01 -0.13 -0.04 7.15 6.81 1bk9A1 TYR 113 HE2 -0.40 0.03 -0.01 -0.04 6.85 6.43 1bk9A1 ASN 114 H -0.09 0.08 0.08 -0.55 8.53 8.05 1bk9A1 ASN 114 HD21 -0.08 0.02 0.04 -0.04 7.03 6.97 1bk9A1 ASN 114 HD22 -0.01 0.10 0.04 -0.04 7.74 7.83 1bk9A1 ASN 114 HA 0.04 0.14 0.84 -0.75 4.76 5.03 1bk9A1 ASN 114 HB2 0.07 0.28 -0.25 -0.04 2.88 2.94 1bk9A1 ASN 114 HB3 0.14 -0.01 0.16 -0.04 2.79 3.04 1bk9A1 ASP 115 H 0.02 0.29 0.08 -0.55 8.40 8.24 1bk9A1 ASP 115 HA 0.18 0.04 0.46 -0.75 4.63 4.56 1bk9A1 ASP 115 HB2 0.37 0.06 0.09 -0.04 2.71 3.20 1bk9A1 ASP 115 HB3 0.58 0.06 0.12 -0.04 2.70 3.42 1bk9A1 LYS 116 H 0.05 0.05 -0.26 -0.55 8.42 7.71 1bk9A1 LYS 116 HA 0.05 0.10 0.28 -0.75 4.32 4.00 1bk9A1 LYS 116 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 1bk9A1 LYS 116 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 1bk9A1 LYS 116 HG2 0.06 -0.09 0.07 -0.04 1.46 1.46 1bk9A1 LYS 116 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1bk9A1 LYS 116 HD2 0.03 0.04 0.02 -0.04 1.69 1.73 1bk9A1 LYS 116 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.67 1bk9A1 LYS 116 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1bk9A1 LYS 116 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 1bk9A1 LYS 117 H -0.12 -0.00 -0.21 -0.55 8.42 7.53 1bk9A1 LYS 117 HA -0.16 0.12 0.54 -0.75 4.32 4.07 1bk9A1 LYS 117 HB2 -0.25 -0.04 0.09 -0.04 1.87 1.62 1bk9A1 LYS 117 HB3 -0.53 0.04 0.18 -0.04 1.79 1.45 1bk9A1 LYS 117 HG2 -0.57 -0.02 0.02 -0.04 1.46 0.85 1bk9A1 LYS 117 HG3 -1.86 0.00 -0.12 -0.04 1.46 -0.56 1bk9A1 LYS 117 HD2 -0.21 0.06 0.07 -0.04 1.69 1.56 1bk9A1 LYS 117 HD3 -0.18 -0.02 0.04 -0.04 1.68 1.48 1bk9A1 LYS 117 HE2 -0.17 0.00 -0.01 -0.04 2.99 2.77 1bk9A1 LYS 117 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1bk9A1 TYR 118 H -0.28 0.40 0.03 -0.55 8.29 7.88 1bk9A1 TYR 118 HA -0.17 0.27 0.75 -0.75 4.56 4.65 1bk9A1 TYR 118 HB2 -1.34 0.03 0.05 -0.04 3.06 1.76 1bk9A1 TYR 118 HB3 -0.99 -0.19 0.12 -0.04 2.98 1.89 1bk9A1 TYR 118 HD2 -0.86 0.03 0.02 -0.04 7.15 6.29 1bk9A1 TYR 118 HE2 -0.23 0.05 -0.01 -0.04 6.85 6.63 1bk9A1 TRP 119 H 0.18 0.60 -0.01 -0.55 7.97 8.20 1bk9A1 TRP 119 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.11 1bk9A1 TRP 119 HA 0.04 0.06 0.71 -0.75 4.62 4.68 1bk9A1 TRP 119 HB2 0.10 -0.10 0.19 -0.04 3.23 3.38 1bk9A1 TRP 119 HB3 0.05 0.06 0.08 -0.04 3.23 3.36 1bk9A1 TRP 119 HD1 0.03 0.01 -0.20 -0.04 7.22 7.02 1bk9A1 TRP 119 HE3 0.32 -0.06 -0.08 -0.04 7.59 7.73 1bk9A1 TRP 119 HZ2 -0.03 -0.01 -0.05 -0.04 7.44 7.32 1bk9A1 TRP 119 HZ3 0.15 -0.00 -0.51 -0.04 7.13 6.74 1bk9A1 TRP 119 HH2 -0.01 -0.00 -0.16 -0.04 7.19 6.98 1bk9A1 ALA 120 H -0.80 0.69 0.37 -0.55 8.40 8.11 1bk9A1 ALA 120 HA -0.20 -0.04 0.34 -0.75 4.34 3.68 1bk9A1 ALA 120 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1bk9A1 PHE 121 H 0.05 0.12 -0.13 -0.55 8.34 7.83 1bk9A1 PHE 121 HA -0.03 0.17 0.20 -0.75 4.62 4.20 1bk9A1 PHE 121 HB2 -0.06 0.05 0.11 -0.04 3.15 3.21 1bk9A1 PHE 121 HB3 -0.05 0.01 -0.17 -0.04 3.06 2.80 1bk9A1 PHE 121 HD2 -0.01 0.10 -0.08 -0.04 7.28 7.25 1bk9A1 PHE 121 HE2 0.01 0.08 0.01 -0.04 7.38 7.43 1bk9A1 PHE 121 HZ 0.10 -0.01 0.02 -0.04 7.32 7.39 1bk9A1 GLY 122 H 0.01 0.02 -0.32 -0.55 8.43 7.59 1bk9A1 GLY 122 HA2 -0.05 -0.04 0.25 -0.51 4.01 3.66 1bk9A1 GLY 122 HA3 -0.12 0.18 0.39 -0.51 4.01 3.95 1bk9A1 ALA 123 H -0.05 0.16 0.08 -0.55 8.40 8.04 1bk9A1 ALA 123 HA -0.04 0.16 0.08 -0.75 4.34 3.79 1bk9A1 ALA 123 HB3 -0.03 0.02 0.03 -0.04 1.41 1.40 1bk9A1 LYS 124 H -0.07 0.10 -0.15 -0.55 8.42 7.76 1bk9A1 LYS 124 HA -0.04 0.03 0.30 -0.75 4.32 3.86 1bk9A1 LYS 124 HB2 -0.05 -0.03 0.08 -0.04 1.87 1.83 1bk9A1 LYS 124 HB3 -0.09 0.04 0.05 -0.04 1.79 1.75 1bk9A1 LYS 124 HG2 -0.05 -0.00 -0.01 -0.04 1.46 1.36 1bk9A1 LYS 124 HG3 -0.06 0.05 -0.16 -0.04 1.46 1.26 1bk9A1 LYS 124 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1bk9A1 LYS 124 HD3 -0.03 -0.00 0.11 -0.04 1.68 1.72 1bk9A1 LYS 124 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1bk9A1 LYS 124 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1bk9A1 ASN 125 H -0.14 0.19 -0.45 -0.55 8.53 7.58 1bk9A1 ASN 125 HD21 -0.37 -0.08 0.05 -0.04 7.03 6.58 1bk9A1 ASN 125 HD22 -0.74 0.46 0.14 -0.04 7.74 7.56 1bk9A1 ASN 125 HA -0.09 0.03 0.27 -0.75 4.76 4.21 1bk9A1 ASN 125 HB2 -0.48 0.32 -0.01 -0.04 2.88 2.67 1bk9A1 ASN 125 HB3 -0.49 -0.07 0.03 -0.04 2.79 2.23 1bk9A1 CYS 126 H -0.03 0.36 -0.79 -0.55 8.50 7.48 1bk9A1 CYS 126 HA 0.04 0.10 0.81 -0.75 4.58 4.78 1bk9A1 CYS 126 HB2 -0.03 -0.06 -0.02 -0.04 2.97 2.82 1bk9A1 CYS 126 HB3 -0.06 0.23 -0.11 -0.04 2.97 2.99 1bk9A1 PRO 127 HA -0.00 0.02 0.31 -0.51 4.44 4.26 1bk9A1 PRO 127 HB2 0.01 -0.16 0.02 -0.04 2.28 2.11 1bk9A1 PRO 127 HB3 0.00 -0.00 0.08 -0.04 2.02 2.05 1bk9A1 PRO 127 HG2 0.00 0.00 0.04 -0.04 2.03 2.04 1bk9A1 PRO 127 HG3 -0.01 0.30 0.12 -0.04 2.03 2.40 1bk9A1 PRO 127 HD2 0.02 -0.00 0.05 -0.04 3.68 3.71 1bk9A1 PRO 127 HD3 0.01 0.23 -0.60 -0.04 3.65 3.25 1bk9A1 GLN 128 H 0.00 0.19 0.18 -0.55 8.47 8.30 1bk9A1 GLN 128 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1bk9A1 GLN 128 HE22 0.00 0.02 0.02 -0.04 7.69 7.70 1bk9A1 GLN 128 HA 0.02 0.10 0.41 -0.75 4.36 4.13 1bk9A1 GLN 128 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 1bk9A1 GLN 128 HB3 0.02 0.05 0.14 -0.04 2.02 2.18 1bk9A1 GLN 128 HG2 0.01 0.03 0.06 -0.04 2.40 2.45 1bk9A1 GLN 128 HG3 0.00 0.06 0.11 -0.04 2.39 2.53 1bk9A1 GLU 129 H 0.01 0.02 -0.34 -0.55 8.60 7.75 1bk9A1 GLU 129 HA 0.02 0.13 0.33 -0.75 4.29 4.01 1bk9A1 GLU 129 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 1bk9A1 GLU 129 HB3 0.01 0.04 0.04 -0.04 1.99 2.05 1bk9A1 GLU 129 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1bk9A1 GLU 129 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1bk9A1 GLU 130 H 0.02 0.37 -0.35 -0.55 8.60 8.09 1bk9A1 GLU 130 HA 0.01 0.16 0.62 -0.75 4.29 4.33 1bk9A1 GLU 130 HB2 0.02 0.06 0.03 -0.04 2.09 2.16 1bk9A1 GLU 130 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1bk9A1 GLU 130 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 1bk9A1 GLU 130 HG3 0.01 -0.12 -0.14 -0.04 2.34 2.06 1bk9A1 SER 131 H 0.04 0.28 -0.50 -0.55 8.46 7.73 1bk9A1 SER 131 HA 0.10 0.19 0.34 -0.75 4.49 4.36 1bk9A1 SER 131 HB2 0.07 0.01 0.12 -0.04 3.95 4.11 1bk9A1 SER 131 HB3 0.15 0.07 -0.00 -0.04 3.93 4.10 1bk9A1 GLU 132 H -0.02 0.33 0.19 -0.55 8.60 8.55 1bk9A1 GLU 132 HA -0.01 0.06 0.54 -0.75 4.29 4.13 1bk9A1 GLU 132 HB2 -0.20 0.01 0.17 -0.04 2.09 2.02 1bk9A1 GLU 132 HB3 -0.57 -0.04 0.13 -0.04 1.99 1.47 1bk9A1 GLU 132 HG2 -0.01 0.21 -0.07 -0.04 2.34 2.43 1bk9A1 GLU 132 HG3 -0.06 -0.03 0.08 -0.04 2.34 2.28 1bk9A1 PRO 133 HA 0.12 0.06 0.60 -0.51 4.44 4.72 1bk9A1 PRO 133 HB2 0.04 -0.06 -0.00 -0.04 2.28 2.22 1bk9A1 PRO 133 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 1bk9A1 PRO 133 HG2 0.05 -0.00 0.06 -0.04 2.03 2.10 1bk9A1 PRO 133 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1bk9A1 PRO 133 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 1bk9A1 PRO 133 HD3 0.04 0.28 0.16 -0.04 3.65 4.10 1bk9A1 CYS 134 H 0.03 0.11 0.03 -0.55 8.50 8.12 1bk9A1 CYS 134 HA -0.16 0.14 0.24 -0.75 4.58 4.05 1bk9A1 CYS 134 HB2 -0.08 -0.00 0.07 -0.04 2.97 2.91 1bk9A1 CYS 134 HB3 -0.18 0.01 0.04 -0.04 2.97 2.80