============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 17 1.040 -11.542 -3.870 4.566 -99.200 -91.000 TRP6 17 1.020 -10.118 -5.467 3.488 -99.200 -91.000 TRP 28 1.040 14.958 -0.597 4.489 -99.200 -91.000 TRP6 28 1.020 13.548 0.696 5.933 -99.200 -91.000 HIS 32 0.900 10.819 -14.242 10.744 -99.200 -91.000 PHE 50 1.000 5.817 -1.136 1.452 -99.200 -91.000 TRP 53 1.040 0.354 -9.856 5.174 -99.200 -91.000 TRP6 53 1.020 1.449 -10.732 7.118 -99.200 -91.000 TYR 67 0.840 5.047 0.320 -7.858 -99.200 -91.000 TYR 77 0.840 4.095 -0.645 12.829 -99.200 -91.000 PHE 81 1.000 -3.932 4.601 12.589 -99.200 -91.000 HIS 104 0.900 5.022 27.558 -3.380 -99.200 -91.000 HIS 105 0.900 1.192 26.582 1.913 -99.200 -91.000 HIS 106 0.900 -3.507 21.245 0.865 -99.200 -91.000 HIS 107 0.900 -5.287 27.514 -3.147 -99.200 -91.000 HIS 108 0.900 -8.424 24.279 1.210 -99.200 -91.000 HIS 109 0.900 -6.200 21.053 -5.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbnA2 MET 1 HA 0.00 -0.05 0.18 -0.75 4.52 3.90 2kbnA2 MET 1 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 2kbnA2 MET 1 HB3 0.00 -0.02 0.11 -0.04 2.03 2.08 2kbnA2 MET 1 HG2 0.01 0.00 -0.15 -0.04 2.63 2.45 2kbnA2 MET 1 HG3 0.00 0.00 -0.05 -0.04 2.56 2.48 2kbnA2 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 2kbnA2 GLU 2 H 0.00 0.06 0.08 -0.55 8.60 8.20 2kbnA2 GLU 2 HA 0.00 0.13 0.62 -0.75 4.29 4.29 2kbnA2 GLU 2 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 2kbnA2 GLU 2 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 2kbnA2 GLU 2 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 2kbnA2 GLU 2 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 2kbnA2 PRO 3 HA 0.02 0.06 0.37 -0.51 4.44 4.38 2kbnA2 PRO 3 HB2 0.02 -0.00 -0.13 -0.04 2.28 2.13 2kbnA2 PRO 3 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 2kbnA2 PRO 3 HG2 0.01 -0.02 0.02 -0.04 2.03 2.01 2kbnA2 PRO 3 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 2kbnA2 PRO 3 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2kbnA2 PRO 3 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 2kbnA2 GLN 4 H 0.03 0.09 0.12 -0.55 8.47 8.17 2kbnA2 GLN 4 HA 0.02 0.14 0.58 -0.75 4.36 4.34 2kbnA2 GLN 4 HB2 0.04 -0.12 0.28 -0.04 2.15 2.31 2kbnA2 GLN 4 HB3 0.03 0.07 0.13 -0.04 2.02 2.21 2kbnA2 GLN 4 HG2 0.03 0.01 0.06 -0.04 2.40 2.46 2kbnA2 GLN 4 HG3 0.02 0.07 0.02 -0.04 2.39 2.46 2kbnA2 GLN 4 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 2kbnA2 GLN 4 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 2kbnA2 LEU 5 H 0.01 0.32 0.21 -0.55 8.37 8.36 2kbnA2 LEU 5 HA 0.01 0.14 0.44 -0.75 4.35 4.19 2kbnA2 LEU 5 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 2kbnA2 LEU 5 HB3 0.01 -0.05 0.03 -0.04 1.64 1.60 2kbnA2 LEU 5 HG 0.01 0.22 -0.02 -0.04 1.64 1.81 2kbnA2 LEU 5 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2kbnA2 LEU 5 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.62 2kbnA2 THR 6 H 0.01 0.30 0.36 -0.55 8.28 8.40 2kbnA2 THR 6 HA 0.00 0.09 0.74 -0.75 4.39 4.47 2kbnA2 THR 6 HB 0.01 0.06 -0.24 -0.04 4.32 4.10 2kbnA2 THR 6 HG23 -0.01 0.04 -0.26 -0.04 1.22 0.95 2kbnA2 LYS 7 H -0.01 0.15 0.12 -0.55 8.42 8.13 2kbnA2 LYS 7 HA -0.01 0.19 0.76 -0.75 4.32 4.50 2kbnA2 LYS 7 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 2kbnA2 LYS 7 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.75 2kbnA2 LYS 7 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.44 2kbnA2 LYS 7 HG3 0.00 0.06 -0.14 -0.04 1.46 1.34 2kbnA2 LYS 7 HD2 0.00 -0.08 0.01 -0.04 1.69 1.59 2kbnA2 LYS 7 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 2kbnA2 LYS 7 HE2 0.02 0.01 -0.13 -0.04 2.99 2.85 2kbnA2 LYS 7 HE3 0.02 0.06 -0.05 -0.04 2.99 2.99 2kbnA2 ILE 8 H -0.02 0.15 0.10 -0.55 8.25 7.93 2kbnA2 ILE 8 HA -0.03 0.13 0.32 -0.75 4.18 3.85 2kbnA2 ILE 8 HB -0.01 -0.06 -0.07 -0.04 1.89 1.71 2kbnA2 ILE 8 HG12 -0.00 0.04 -0.14 -0.04 1.49 1.35 2kbnA2 ILE 8 HG13 -0.01 -0.06 -0.04 -0.04 1.21 1.06 2kbnA2 ILE 8 HG23 0.01 0.04 -0.21 -0.04 0.93 0.73 2kbnA2 ILE 8 HD13 0.00 -0.00 -0.39 -0.04 0.88 0.44 2kbnA2 VAL 9 H -0.03 0.01 -0.13 -0.55 8.24 7.54 2kbnA2 VAL 9 HA -0.03 0.16 0.37 -0.75 4.13 3.87 2kbnA2 VAL 9 HB -0.05 0.06 0.11 -0.04 2.12 2.20 2kbnA2 VAL 9 HG13 -0.05 -0.04 -0.11 -0.04 0.97 0.74 2kbnA2 VAL 9 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 2kbnA2 ASP 10 H -0.04 -0.04 -0.67 -0.55 8.40 7.10 2kbnA2 ASP 10 HA -0.04 0.08 0.40 -0.75 4.63 4.31 2kbnA2 ASP 10 HB2 -0.03 0.11 0.08 -0.04 2.71 2.82 2kbnA2 ASP 10 HB3 -0.03 0.02 0.05 -0.04 2.70 2.70 2kbnA2 ILE 11 H -0.09 0.29 -0.56 -0.55 8.25 7.34 2kbnA2 ILE 11 HA -0.16 -0.02 0.61 -0.75 4.18 3.85 2kbnA2 ILE 11 HB -0.13 0.15 0.17 -0.04 1.89 2.05 2kbnA2 ILE 11 HG12 -0.08 -0.02 -0.16 -0.04 1.49 1.19 2kbnA2 ILE 11 HG13 -0.06 0.15 -0.15 -0.04 1.21 1.11 2kbnA2 ILE 11 HG23 -0.24 -0.03 -0.16 -0.04 0.93 0.45 2kbnA2 ILE 11 HD13 -0.04 -0.03 -0.21 -0.04 0.88 0.55 2kbnA2 VAL 12 H -0.26 0.07 0.18 -0.55 8.24 7.69 2kbnA2 VAL 12 HA -1.07 0.12 0.49 -0.75 4.13 2.92 2kbnA2 VAL 12 HB -0.10 -0.05 0.13 -0.04 2.12 2.05 2kbnA2 VAL 12 HG13 -0.13 0.03 -0.27 -0.04 0.97 0.56 2kbnA2 VAL 12 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.68 2kbnA2 GLU 13 H -0.29 0.03 0.15 -0.55 8.60 7.94 2kbnA2 GLU 13 HA -0.00 0.18 0.90 -0.75 4.29 4.61 2kbnA2 GLU 13 HB2 -0.05 -0.05 0.08 -0.04 2.09 2.02 2kbnA2 GLU 13 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.02 2kbnA2 GLU 13 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 2kbnA2 GLU 13 HG3 -0.06 -0.07 -0.36 -0.04 2.34 1.81 2kbnA2 ASN 14 H 0.09 0.16 0.12 -0.55 8.53 8.35 2kbnA2 ASN 14 HA 0.10 0.15 0.55 -0.75 4.76 4.81 2kbnA2 ASN 14 HB2 0.09 0.01 0.15 -0.04 2.88 3.08 2kbnA2 ASN 14 HB3 0.08 -0.00 0.04 -0.04 2.79 2.86 2kbnA2 ASN 14 HD21 0.11 0.05 -0.01 -0.04 7.03 7.13 2kbnA2 ASN 14 HD22 0.10 0.01 0.03 -0.04 7.74 7.83 2kbnA2 GLY 15 H -0.02 0.62 0.33 -0.55 8.43 8.81 2kbnA2 GLY 15 HA2 -0.13 -0.02 0.30 -0.51 4.01 3.65 2kbnA2 GLY 15 HA3 0.04 0.09 0.52 -0.51 4.01 4.15 2kbnA2 GLN 16 H -0.09 0.18 -0.26 -0.55 8.47 7.76 2kbnA2 GLN 16 HA 0.06 0.06 0.44 -0.75 4.36 4.16 2kbnA2 GLN 16 HB2 -0.04 0.01 0.00 -0.04 2.15 2.08 2kbnA2 GLN 16 HB3 -0.09 -0.05 0.11 -0.04 2.02 1.95 2kbnA2 GLN 16 HG2 -0.01 0.02 -0.38 -0.04 2.40 1.99 2kbnA2 GLN 16 HG3 0.03 0.01 0.00 -0.04 2.39 2.39 2kbnA2 GLN 16 HE21 -0.03 -0.00 -0.20 -0.04 6.97 6.70 2kbnA2 GLN 16 HE22 -0.05 0.09 -0.14 -0.04 7.69 7.55 2kbnA2 TRP 17 H 0.27 0.14 0.22 -0.55 7.97 8.05 2kbnA2 TRP 17 HA 0.02 0.40 0.95 -0.75 4.62 5.23 2kbnA2 TRP 17 HB2 0.01 -0.04 0.17 -0.04 3.23 3.33 2kbnA2 TRP 17 HB3 0.01 -0.04 -0.01 -0.04 3.23 3.15 2kbnA2 TRP 17 HD1 0.01 0.05 0.09 -0.04 7.22 7.33 2kbnA2 TRP 17 HE1 0.02 -0.03 -0.01 -0.04 10.20 10.14 2kbnA2 TRP 17 HE3 0.02 -0.04 -0.33 -0.04 7.59 7.20 2kbnA2 TRP 17 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.34 2kbnA2 TRP 17 HZ3 0.03 0.16 -0.19 -0.04 7.13 7.08 2kbnA2 TRP 17 HH2 0.02 -0.06 -0.06 -0.04 7.19 7.05 2kbnA2 ALA 18 H 0.13 0.47 0.28 -0.55 8.40 8.74 2kbnA2 ALA 18 HA 0.11 0.03 0.43 -0.75 4.34 4.15 2kbnA2 ALA 18 HB3 0.04 0.06 -0.07 -0.04 1.41 1.40 2kbnA2 ASN 19 H 0.04 0.56 0.28 -0.55 8.53 8.87 2kbnA2 ASN 19 HA 0.04 0.10 0.85 -0.75 4.76 4.99 2kbnA2 ASN 19 HB2 0.03 0.07 -0.28 -0.04 2.88 2.66 2kbnA2 ASN 19 HB3 0.03 0.18 0.08 -0.04 2.79 3.04 2kbnA2 ASN 19 HD21 0.04 0.03 0.05 -0.04 7.03 7.10 2kbnA2 ASN 19 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 2kbnA2 LEU 20 H 0.01 0.40 0.24 -0.55 8.37 8.47 2kbnA2 LEU 20 HA -0.00 0.09 0.90 -0.75 4.35 4.59 2kbnA2 LEU 20 HB2 -0.01 0.06 -0.28 -0.04 1.64 1.37 2kbnA2 LEU 20 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.48 2kbnA2 LEU 20 HG -0.01 0.04 0.03 -0.04 1.64 1.65 2kbnA2 LEU 20 HD13 -0.02 0.00 -0.23 -0.04 0.93 0.65 2kbnA2 LEU 20 HD23 -0.02 -0.03 -0.41 -0.04 0.89 0.39 2kbnA2 LYS 21 H -0.00 0.20 0.22 -0.55 8.42 8.28 2kbnA2 LYS 21 HA -0.00 0.25 1.12 -0.75 4.32 4.94 2kbnA2 LYS 21 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 2kbnA2 LYS 21 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 2kbnA2 LYS 21 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.26 2kbnA2 LYS 21 HG3 -0.01 0.20 0.04 -0.04 1.46 1.65 2kbnA2 LYS 21 HD2 -0.03 0.02 -0.09 -0.04 1.69 1.55 2kbnA2 LYS 21 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2kbnA2 LYS 21 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 2kbnA2 LYS 21 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.89 2kbnA2 ALA 22 H -0.01 0.49 0.37 -0.55 8.40 8.71 2kbnA2 ALA 22 HA -0.02 0.07 0.62 -0.75 4.34 4.26 2kbnA2 ALA 22 HB3 -0.03 0.06 -0.08 -0.04 1.41 1.32 2kbnA2 LYS 23 H -0.02 0.49 0.26 -0.55 8.42 8.60 2kbnA2 LYS 23 HA -0.02 0.22 0.96 -0.75 4.32 4.72 2kbnA2 LYS 23 HB2 -0.03 -0.07 -0.01 -0.04 1.87 1.73 2kbnA2 LYS 23 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 2kbnA2 LYS 23 HG2 -0.02 0.13 -0.24 -0.04 1.46 1.30 2kbnA2 LYS 23 HG3 -0.04 0.01 -0.26 -0.04 1.46 1.12 2kbnA2 LYS 23 HD2 -0.03 -0.25 0.03 -0.04 1.69 1.40 2kbnA2 LYS 23 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 2kbnA2 LYS 23 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 2kbnA2 LYS 23 HE3 -0.03 0.12 -0.24 -0.04 2.99 2.79 2kbnA2 VAL 24 H 0.03 0.48 0.23 -0.55 8.24 8.42 2kbnA2 VAL 24 HA -0.04 0.09 0.65 -0.75 4.13 4.07 2kbnA2 VAL 24 HB 0.06 -0.05 0.25 -0.04 2.12 2.34 2kbnA2 VAL 24 HG13 -0.03 0.00 -0.31 -0.04 0.97 0.60 2kbnA2 VAL 24 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.80 2kbnA2 ILE 25 H -0.03 0.38 0.40 -0.55 8.25 8.46 2kbnA2 ILE 25 HA -0.02 0.15 0.84 -0.75 4.18 4.40 2kbnA2 ILE 25 HB -0.04 0.03 0.21 -0.04 1.89 2.06 2kbnA2 ILE 25 HG12 -0.00 0.02 -0.02 -0.04 1.49 1.45 2kbnA2 ILE 25 HG13 -0.01 -0.05 -0.02 -0.04 1.21 1.09 2kbnA2 ILE 25 HG23 0.00 0.00 -0.07 -0.04 0.93 0.83 2kbnA2 ILE 25 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 2kbnA2 GLN 26 H -0.13 0.23 0.31 -0.55 8.47 8.33 2kbnA2 GLN 26 HA -0.15 0.17 0.75 -0.75 4.36 4.38 2kbnA2 GLN 26 HB2 -0.04 0.07 -0.16 -0.04 2.15 1.98 2kbnA2 GLN 26 HB3 -0.36 -0.06 0.03 -0.04 2.02 1.59 2kbnA2 GLN 26 HG2 0.41 0.00 -0.04 -0.04 2.40 2.73 2kbnA2 GLN 26 HG3 -0.82 0.01 -0.14 -0.04 2.39 1.40 2kbnA2 GLN 26 HE21 0.10 0.13 0.08 -0.04 6.97 7.23 2kbnA2 GLN 26 HE22 0.09 0.02 0.09 -0.04 7.69 7.84 2kbnA2 LEU 27 H -0.35 0.27 0.17 -0.55 8.37 7.91 2kbnA2 LEU 27 HA -0.64 0.17 0.93 -0.75 4.35 4.05 2kbnA2 LEU 27 HB2 -0.08 0.00 -0.11 -0.04 1.64 1.42 2kbnA2 LEU 27 HB3 -0.06 -0.02 -0.27 -0.04 1.64 1.25 2kbnA2 LEU 27 HG -0.06 -0.01 -0.12 -0.04 1.64 1.40 2kbnA2 LEU 27 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.75 2kbnA2 LEU 27 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.79 2kbnA2 TRP 28 H -0.34 0.84 0.37 -0.55 7.97 8.29 2kbnA2 TRP 28 HA -0.03 0.13 0.99 -0.75 4.62 4.96 2kbnA2 TRP 28 HB2 -0.08 -0.03 0.17 -0.04 3.23 3.24 2kbnA2 TRP 28 HB3 -0.04 0.08 0.07 -0.04 3.23 3.29 2kbnA2 TRP 28 HD1 -0.02 0.09 -0.04 -0.04 7.22 7.21 2kbnA2 TRP 28 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 2kbnA2 TRP 28 HE3 -0.10 0.00 -0.06 -0.04 7.59 7.38 2kbnA2 TRP 28 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.33 2kbnA2 TRP 28 HZ3 -0.08 -0.00 -0.08 -0.04 7.13 6.93 2kbnA2 TRP 28 HH2 -0.03 0.00 -0.06 -0.04 7.19 7.06 2kbnA2 GLU 29 H 0.12 0.16 0.14 -0.55 8.60 8.47 2kbnA2 GLU 29 HA 0.02 -0.06 0.57 -0.75 4.29 4.08 2kbnA2 GLU 29 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 2kbnA2 GLU 29 HB3 0.04 -0.00 0.10 -0.04 1.99 2.08 2kbnA2 GLU 29 HG2 0.08 -0.05 0.14 -0.04 2.34 2.46 2kbnA2 GLU 29 HG3 0.05 0.06 -0.14 -0.04 2.34 2.27 2kbnA2 ASN 30 H 0.02 0.28 0.42 -0.55 8.53 8.70 2kbnA2 ASN 30 HA 0.04 0.21 0.82 -0.75 4.76 5.07 2kbnA2 ASN 30 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 2kbnA2 ASN 30 HB3 0.01 0.06 -0.11 -0.04 2.79 2.71 2kbnA2 ASN 30 HD21 0.01 -0.08 -0.00 -0.04 7.03 6.91 2kbnA2 ASN 30 HD22 0.04 0.07 -0.04 -0.04 7.74 7.77 2kbnA2 THR 31 H 0.02 0.37 0.35 -0.55 8.28 8.46 2kbnA2 THR 31 HA 0.03 0.14 0.45 -0.75 4.39 4.26 2kbnA2 THR 31 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 2kbnA2 THR 31 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2kbnA2 HIS 32 H 0.12 0.02 -0.23 -0.55 8.41 7.78 2kbnA2 HIS 32 HA 0.01 0.18 0.44 -0.75 4.63 4.50 2kbnA2 HIS 32 HB2 -0.00 0.04 0.06 -0.04 3.26 3.32 2kbnA2 HIS 32 HB3 0.02 -0.26 0.14 -0.04 3.20 3.06 2kbnA2 HIS 32 HD2 0.05 -0.09 -0.07 -0.04 6.97 6.81 2kbnA2 HIS 32 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 2kbnA2 GLU 33 H 0.09 -0.20 -0.05 -0.55 8.60 7.89 2kbnA2 GLU 33 HA -0.04 0.18 0.37 -0.75 4.29 4.04 2kbnA2 GLU 33 HB2 -0.05 0.02 0.03 -0.04 2.09 2.05 2kbnA2 GLU 33 HB3 -0.28 0.27 -0.07 -0.04 1.99 1.86 2kbnA2 GLU 33 HG2 0.16 -0.26 -0.05 -0.04 2.34 2.14 2kbnA2 GLU 33 HG3 0.10 0.04 -0.12 -0.04 2.34 2.33 2kbnA2 SER 34 H 0.15 0.02 0.16 -0.55 8.46 8.25 2kbnA2 SER 34 HA 0.14 0.29 0.80 -0.75 4.49 4.96 2kbnA2 SER 34 HB2 0.26 -0.01 0.11 -0.04 3.95 4.26 2kbnA2 SER 34 HB3 0.16 0.08 -0.06 -0.04 3.93 4.07 2kbnA2 ILE 35 H 0.12 -0.16 0.13 -0.55 8.25 7.80 2kbnA2 ILE 35 HA -0.07 0.15 1.06 -0.75 4.18 4.57 2kbnA2 ILE 35 HB -0.03 -0.09 0.12 -0.04 1.89 1.84 2kbnA2 ILE 35 HG12 -0.80 0.09 -0.09 -0.04 1.49 0.64 2kbnA2 ILE 35 HG13 0.08 -0.15 -0.13 -0.04 1.21 0.97 2kbnA2 ILE 35 HG23 -0.29 0.05 -0.16 -0.04 0.93 0.48 2kbnA2 ILE 35 HD13 -0.16 0.03 -0.04 -0.04 0.88 0.67 2kbnA2 SER 36 H -0.05 0.47 0.30 -0.55 8.46 8.64 2kbnA2 SER 36 HA 0.01 0.11 0.53 -0.75 4.49 4.38 2kbnA2 SER 36 HB2 -0.02 -0.10 0.22 -0.04 3.95 4.00 2kbnA2 SER 36 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 2kbnA2 GLN 37 H -0.07 0.21 0.23 -0.55 8.47 8.30 2kbnA2 GLN 37 HA -0.05 0.07 0.81 -0.75 4.36 4.44 2kbnA2 GLN 37 HB2 -0.04 0.07 -0.16 -0.04 2.15 1.98 2kbnA2 GLN 37 HB3 -0.01 0.03 -0.16 -0.04 2.02 1.84 2kbnA2 GLN 37 HG2 -0.00 -0.08 -0.03 -0.04 2.40 2.25 2kbnA2 GLN 37 HG3 0.03 0.02 -0.26 -0.04 2.39 2.14 2kbnA2 GLN 37 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 2kbnA2 GLN 37 HE22 -0.02 0.09 -0.01 -0.04 7.69 7.71 2kbnA2 VAL 38 H -0.12 0.57 0.25 -0.55 8.24 8.39 2kbnA2 VAL 38 HA -0.69 0.21 1.03 -0.75 4.13 3.93 2kbnA2 VAL 38 HB -0.36 0.07 0.19 -0.04 2.12 1.98 2kbnA2 VAL 38 HG13 -0.26 -0.02 -0.12 -0.04 0.97 0.52 2kbnA2 VAL 38 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 2kbnA2 GLY 39 H -1.32 0.50 0.40 -0.55 8.43 7.46 2kbnA2 GLY 39 HA2 -0.83 0.04 0.46 -0.51 4.01 3.17 2kbnA2 GLY 39 HA3 -0.53 0.14 0.62 -0.51 4.01 3.73 2kbnA2 LEU 40 H -0.17 0.43 0.37 -0.55 8.37 8.45 2kbnA2 LEU 40 HA 0.14 0.24 1.03 -0.75 4.35 5.00 2kbnA2 LEU 40 HB2 0.01 0.04 -0.07 -0.04 1.64 1.58 2kbnA2 LEU 40 HB3 -0.06 -0.01 -0.18 -0.04 1.64 1.34 2kbnA2 LEU 40 HG -0.02 -0.03 -0.20 -0.04 1.64 1.34 2kbnA2 LEU 40 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 2kbnA2 LEU 40 HD23 -0.26 -0.03 0.17 -0.04 0.89 0.73 2kbnA2 LEU 41 H 0.09 0.66 0.35 -0.55 8.37 8.93 2kbnA2 LEU 41 HA -0.02 0.11 1.05 -0.75 4.35 4.74 2kbnA2 LEU 41 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 2kbnA2 LEU 41 HB3 -0.05 0.00 -0.09 -0.04 1.64 1.46 2kbnA2 LEU 41 HG -0.03 -0.03 -0.18 -0.04 1.64 1.36 2kbnA2 LEU 41 HD13 -0.24 0.00 -0.18 -0.04 0.93 0.47 2kbnA2 LEU 41 HD23 -0.34 0.01 -0.34 -0.04 0.89 0.18 2kbnA2 GLY 42 H -0.01 0.57 0.38 -0.55 8.43 8.83 2kbnA2 GLY 42 HA2 0.00 0.13 0.70 -0.51 4.01 4.33 2kbnA2 GLY 42 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.85 2kbnA2 ASP 43 H -0.00 0.30 0.27 -0.55 8.40 8.42 2kbnA2 ASP 43 HA -0.01 0.02 0.53 -0.75 4.63 4.41 2kbnA2 ASP 43 HB2 -0.01 0.23 -0.07 -0.04 2.71 2.82 2kbnA2 ASP 43 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 2kbnA2 GLU 44 H -0.00 0.20 0.14 -0.55 8.60 8.40 2kbnA2 GLU 44 HA -0.01 0.11 0.39 -0.75 4.29 4.03 2kbnA2 GLU 44 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 2kbnA2 GLU 44 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 2kbnA2 GLU 44 HG2 0.01 0.08 0.10 -0.04 2.34 2.49 2kbnA2 GLU 44 HG3 0.01 -0.10 0.05 -0.04 2.34 2.25 2kbnA2 THR 45 H -0.02 -0.07 -0.73 -0.55 8.28 6.91 2kbnA2 THR 45 HA -0.07 0.18 0.69 -0.75 4.39 4.44 2kbnA2 THR 45 HB -0.05 -0.07 0.13 -0.04 4.32 4.29 2kbnA2 THR 45 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 2kbnA2 GLY 46 H -0.01 0.62 -0.04 -0.55 8.43 8.45 2kbnA2 GLY 46 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 2kbnA2 GLY 46 HA3 -0.00 0.15 0.80 -0.51 4.01 4.45 2kbnA2 ILE 47 H 0.02 0.21 0.19 -0.55 8.25 8.13 2kbnA2 ILE 47 HA 0.02 0.32 1.00 -0.75 4.18 4.76 2kbnA2 ILE 47 HB 0.03 -0.01 -0.02 -0.04 1.89 1.84 2kbnA2 ILE 47 HG12 0.03 -0.03 0.09 -0.04 1.49 1.53 2kbnA2 ILE 47 HG13 0.04 0.02 -0.08 -0.04 1.21 1.15 2kbnA2 ILE 47 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2kbnA2 ILE 47 HD13 0.04 0.00 -0.06 -0.04 0.88 0.82 2kbnA2 ILE 48 H 0.03 0.42 0.28 -0.55 8.25 8.43 2kbnA2 ILE 48 HA 0.05 0.16 0.84 -0.75 4.18 4.47 2kbnA2 ILE 48 HB 0.03 0.00 -0.23 -0.04 1.89 1.65 2kbnA2 ILE 48 HG12 0.04 0.14 -0.01 -0.04 1.49 1.63 2kbnA2 ILE 48 HG13 0.08 0.09 0.11 -0.04 1.21 1.45 2kbnA2 ILE 48 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 2kbnA2 ILE 48 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 2kbnA2 LYS 49 H 0.01 0.25 0.26 -0.55 8.42 8.39 2kbnA2 LYS 49 HA -0.04 0.17 0.90 -0.75 4.32 4.60 2kbnA2 LYS 49 HB2 -0.23 0.04 0.15 -0.04 1.87 1.79 2kbnA2 LYS 49 HB3 -0.29 0.02 0.13 -0.04 1.79 1.61 2kbnA2 LYS 49 HG2 -0.05 0.02 -0.02 -0.04 1.46 1.36 2kbnA2 LYS 49 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2kbnA2 LYS 49 HD2 -0.07 0.02 -0.03 -0.04 1.69 1.57 2kbnA2 LYS 49 HD3 -0.12 -0.00 -0.03 -0.04 1.68 1.49 2kbnA2 LYS 49 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.98 2kbnA2 LYS 49 HE3 0.10 0.01 -0.05 -0.04 2.99 3.01 2kbnA2 PHE 50 H -0.40 0.59 0.45 -0.55 8.34 8.43 2kbnA2 PHE 50 HA -0.14 0.20 0.91 -0.75 4.62 4.83 2kbnA2 PHE 50 HB2 -0.11 0.04 0.02 -0.04 3.15 3.05 2kbnA2 PHE 50 HB3 -0.10 0.02 -0.24 -0.04 3.06 2.70 2kbnA2 PHE 50 HD2 -0.15 0.01 -0.35 -0.04 7.28 6.75 2kbnA2 PHE 50 HE2 -0.19 0.01 -0.26 -0.04 7.38 6.90 2kbnA2 PHE 50 HZ -0.20 0.02 -0.26 -0.04 7.32 6.84 2kbnA2 THR 51 H -0.05 0.55 0.33 -0.55 8.28 8.56 2kbnA2 THR 51 HA -0.41 0.17 1.02 -0.75 4.39 4.40 2kbnA2 THR 51 HB -0.40 -0.00 0.09 -0.04 4.32 3.97 2kbnA2 THR 51 HG23 -0.81 -0.01 -0.14 -0.04 1.22 0.21 2kbnA2 ILE 52 H -0.22 0.46 0.28 -0.55 8.25 8.23 2kbnA2 ILE 52 HA -0.05 0.15 0.86 -0.75 4.18 4.38 2kbnA2 ILE 52 HB -0.03 -0.15 0.25 -0.04 1.89 1.91 2kbnA2 ILE 52 HG12 0.03 0.06 -0.08 -0.04 1.49 1.46 2kbnA2 ILE 52 HG13 0.24 -0.04 -0.14 -0.04 1.21 1.22 2kbnA2 ILE 52 HG23 0.02 0.01 -0.22 -0.04 0.93 0.71 2kbnA2 ILE 52 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 2kbnA2 TRP 53 H 0.11 0.53 0.30 -0.55 7.97 8.37 2kbnA2 TRP 53 HA 0.02 0.11 0.80 -0.75 4.62 4.79 2kbnA2 TRP 53 HB2 0.02 0.12 0.40 -0.04 3.23 3.74 2kbnA2 TRP 53 HB3 0.02 -0.07 0.20 -0.04 3.23 3.35 2kbnA2 TRP 53 HD1 0.02 0.20 -0.02 -0.04 7.22 7.37 2kbnA2 TRP 53 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 2kbnA2 TRP 53 HE3 0.03 0.09 -0.02 -0.04 7.59 7.64 2kbnA2 TRP 53 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.39 2kbnA2 TRP 53 HZ3 0.03 -0.05 -0.09 -0.04 7.13 6.98 2kbnA2 TRP 53 HH2 0.02 0.02 -0.05 -0.04 7.19 7.14 2kbnA2 LYS 54 H 0.15 0.30 0.46 -0.55 8.42 8.77 2kbnA2 LYS 54 HA 0.08 0.01 0.30 -0.75 4.32 3.95 2kbnA2 LYS 54 HB2 0.07 -0.15 -0.34 -0.04 1.87 1.40 2kbnA2 LYS 54 HB3 0.10 0.09 -0.22 -0.04 1.79 1.72 2kbnA2 LYS 54 HG2 0.05 0.05 0.04 -0.04 1.46 1.57 2kbnA2 LYS 54 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2kbnA2 LYS 54 HD2 0.04 -0.04 -0.20 -0.04 1.69 1.44 2kbnA2 LYS 54 HD3 0.04 0.10 -0.17 -0.04 1.68 1.61 2kbnA2 LYS 54 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 2kbnA2 LYS 54 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2kbnA2 ASN 55 H 0.26 -0.04 -1.01 -0.55 8.53 7.20 2kbnA2 ASN 55 HA 0.08 0.11 0.42 -0.75 4.76 4.61 2kbnA2 ASN 55 HB2 0.09 -0.00 0.10 -0.04 2.88 3.03 2kbnA2 ASN 55 HB3 0.12 -0.06 0.11 -0.04 2.79 2.91 2kbnA2 ASN 55 HD21 0.03 0.01 0.06 -0.04 7.03 7.08 2kbnA2 ASN 55 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 2kbnA2 ALA 56 H 0.15 0.45 -0.01 -0.55 8.40 8.44 2kbnA2 ALA 56 HA 0.06 0.08 0.48 -0.75 4.34 4.21 2kbnA2 ALA 56 HB3 0.09 -0.04 -0.04 -0.04 1.41 1.38 2kbnA2 GLU 57 H 0.08 0.11 -0.75 -0.55 8.60 7.48 2kbnA2 GLU 57 HA 0.04 -0.02 0.26 -0.75 4.29 3.82 2kbnA2 GLU 57 HB2 0.03 0.15 -0.12 -0.04 2.09 2.12 2kbnA2 GLU 57 HB3 0.03 -0.07 0.13 -0.04 1.99 2.03 2kbnA2 GLU 57 HG2 0.04 0.16 -0.18 -0.04 2.34 2.32 2kbnA2 GLU 57 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.22 2kbnA2 LEU 58 H 0.04 -0.06 -0.21 -0.55 8.37 7.59 2kbnA2 LEU 58 HA 0.01 0.23 0.59 -0.75 4.35 4.43 2kbnA2 LEU 58 HB2 0.02 -0.16 -0.10 -0.04 1.64 1.36 2kbnA2 LEU 58 HB3 -0.01 0.09 -0.10 -0.04 1.64 1.58 2kbnA2 LEU 58 HG 0.04 0.04 -0.37 -0.04 1.64 1.31 2kbnA2 LEU 58 HD13 0.05 0.01 -0.24 -0.04 0.93 0.71 2kbnA2 LEU 58 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 2kbnA2 PRO 59 HA -0.01 0.04 0.34 -0.51 4.44 4.30 2kbnA2 PRO 59 HB2 -0.02 0.09 -0.07 -0.04 2.28 2.24 2kbnA2 PRO 59 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2kbnA2 PRO 59 HG2 -0.03 -0.00 -0.02 -0.04 2.03 1.94 2kbnA2 PRO 59 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2kbnA2 PRO 59 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 2kbnA2 PRO 59 HD3 0.00 0.23 0.18 -0.04 3.65 4.02 2kbnA2 LEU 60 H -0.01 0.09 0.09 -0.55 8.37 7.99 2kbnA2 LEU 60 HA -0.04 -0.01 0.38 -0.75 4.35 3.93 2kbnA2 LEU 60 HB2 -0.01 -0.00 0.03 -0.04 1.64 1.61 2kbnA2 LEU 60 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.58 2kbnA2 LEU 60 HG -0.00 -0.01 0.06 -0.04 1.64 1.64 2kbnA2 LEU 60 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 2kbnA2 LEU 60 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2kbnA2 LEU 61 H -0.11 0.04 0.06 -0.55 8.37 7.81 2kbnA2 LEU 61 HA -0.32 0.10 0.43 -0.75 4.35 3.80 2kbnA2 LEU 61 HB2 -0.25 -0.08 -0.01 -0.04 1.64 1.26 2kbnA2 LEU 61 HB3 -0.49 0.07 -0.14 -0.04 1.64 1.04 2kbnA2 LEU 61 HG -1.08 0.03 -0.11 -0.04 1.64 0.44 2kbnA2 LEU 61 HD13 -0.24 0.01 -0.18 -0.04 0.93 0.48 2kbnA2 LEU 61 HD23 -0.56 -0.01 -0.14 -0.04 0.89 0.13 2kbnA2 GLU 62 H 0.15 0.12 0.07 -0.55 8.60 8.39 2kbnA2 GLU 62 HA 0.04 0.08 0.55 -0.75 4.29 4.21 2kbnA2 GLU 62 HB2 0.10 0.03 0.02 -0.04 2.09 2.19 2kbnA2 GLU 62 HB3 0.18 -0.03 0.00 -0.04 1.99 2.10 2kbnA2 GLU 62 HG2 0.05 0.20 -0.24 -0.04 2.34 2.30 2kbnA2 GLU 62 HG3 0.04 -0.04 0.02 -0.04 2.34 2.31 2kbnA2 GLN 63 H 0.03 0.13 0.10 -0.55 8.47 8.18 2kbnA2 GLN 63 HA 0.02 -0.01 0.39 -0.75 4.36 4.01 2kbnA2 GLN 63 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.10 2kbnA2 GLN 63 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2kbnA2 GLN 63 HG2 0.00 0.03 -0.25 -0.04 2.40 2.14 2kbnA2 GLN 63 HG3 -0.02 -0.02 -0.20 -0.04 2.39 2.11 2kbnA2 GLN 63 HE21 0.01 0.04 0.09 -0.04 6.97 7.06 2kbnA2 GLN 63 HE22 0.02 -0.09 0.08 -0.04 7.69 7.67 2kbnA2 GLY 64 H 0.01 0.31 0.21 -0.55 8.43 8.42 2kbnA2 GLY 64 HA2 -0.01 0.04 0.38 -0.51 4.01 3.92 2kbnA2 GLY 64 HA3 -0.00 0.10 0.62 -0.51 4.01 4.21 2kbnA2 GLU 65 H 0.03 0.15 0.01 -0.55 8.60 8.24 2kbnA2 GLU 65 HA -0.13 0.15 0.86 -0.75 4.29 4.42 2kbnA2 GLU 65 HB2 -0.01 0.08 -0.05 -0.04 2.09 2.07 2kbnA2 GLU 65 HB3 -0.38 0.04 -0.01 -0.04 1.99 1.60 2kbnA2 GLU 65 HG2 -0.01 0.05 -0.73 -0.04 2.34 1.61 2kbnA2 GLU 65 HG3 -0.01 -0.06 -0.18 -0.04 2.34 2.05 2kbnA2 SER 66 H -0.25 0.21 0.14 -0.55 8.46 8.00 2kbnA2 SER 66 HA -0.14 0.12 0.83 -0.75 4.49 4.55 2kbnA2 SER 66 HB2 -0.16 0.07 0.06 -0.04 3.95 3.88 2kbnA2 SER 66 HB3 -0.12 -0.02 0.05 -0.04 3.93 3.80 2kbnA2 TYR 67 H -0.02 0.54 0.44 -0.55 8.29 8.69 2kbnA2 TYR 67 HA -0.05 0.26 0.97 -0.75 4.56 4.98 2kbnA2 TYR 67 HB2 -0.12 -0.04 0.00 -0.04 3.06 2.86 2kbnA2 TYR 67 HB3 -0.09 -0.01 -0.06 -0.04 2.98 2.79 2kbnA2 TYR 67 HD2 -0.09 0.00 -0.20 -0.04 7.15 6.82 2kbnA2 TYR 67 HE2 -0.06 0.12 -0.05 -0.04 6.85 6.82 2kbnA2 LEU 68 H 0.10 0.41 0.31 -0.55 8.37 8.64 2kbnA2 LEU 68 HA 0.02 0.11 0.94 -0.75 4.35 4.67 2kbnA2 LEU 68 HB2 0.01 0.01 0.00 -0.04 1.64 1.62 2kbnA2 LEU 68 HB3 0.03 -0.05 0.18 -0.04 1.64 1.76 2kbnA2 LEU 68 HG 0.02 0.01 -0.43 -0.04 1.64 1.20 2kbnA2 LEU 68 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 2kbnA2 LEU 68 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 2kbnA2 LEU 69 H 0.01 0.46 0.25 -0.55 8.37 8.54 2kbnA2 LEU 69 HA 0.01 0.26 0.92 -0.75 4.35 4.79 2kbnA2 LEU 69 HB2 -0.01 -0.05 0.26 -0.04 1.64 1.81 2kbnA2 LEU 69 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 2kbnA2 LEU 69 HG -0.03 0.06 -0.05 -0.04 1.64 1.58 2kbnA2 LEU 69 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2kbnA2 LEU 69 HD23 -0.08 -0.00 -0.21 -0.04 0.89 0.56 2kbnA2 ARG 70 H 0.04 0.47 0.32 -0.55 8.46 8.72 2kbnA2 ARG 70 HA 0.05 0.07 0.91 -0.75 4.34 4.61 2kbnA2 ARG 70 HB2 0.04 0.01 0.10 -0.04 1.90 2.01 2kbnA2 ARG 70 HB3 0.05 0.01 0.00 -0.04 1.80 1.82 2kbnA2 ARG 70 HG2 0.03 0.01 -0.24 -0.04 1.67 1.43 2kbnA2 ARG 70 HG3 0.03 0.04 -0.45 -0.04 1.67 1.25 2kbnA2 ARG 70 HD2 0.03 0.01 -0.07 -0.04 3.22 3.14 2kbnA2 ARG 70 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.07 2kbnA2 SER 71 H 0.10 0.10 0.01 -0.55 8.46 8.12 2kbnA2 SER 71 HA 0.26 0.01 0.28 -0.75 4.49 4.28 2kbnA2 SER 71 HB2 0.10 -0.03 -0.05 -0.04 3.95 3.93 2kbnA2 SER 71 HB3 0.13 0.20 -0.04 -0.04 3.93 4.18 2kbnA2 VAL 72 H 0.14 0.34 0.02 -0.55 8.24 8.19 2kbnA2 VAL 72 HA 0.05 0.16 0.89 -0.75 4.13 4.48 2kbnA2 VAL 72 HB -0.05 -0.01 -0.03 -0.04 2.12 1.99 2kbnA2 VAL 72 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.77 2kbnA2 VAL 72 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.79 2kbnA2 VAL 73 H -0.31 0.26 0.23 -0.55 8.24 7.87 2kbnA2 VAL 73 HA -1.01 0.39 0.86 -0.75 4.13 3.61 2kbnA2 VAL 73 HB -2.40 0.02 -0.10 -0.04 2.12 -0.40 2kbnA2 VAL 73 HG13 -0.24 -0.01 0.02 -0.04 0.97 0.70 2kbnA2 VAL 73 HG23 -0.75 0.03 -0.18 -0.04 0.95 0.01 2kbnA2 VAL 74 H -0.34 0.45 0.14 -0.55 8.24 7.94 2kbnA2 VAL 74 HA -0.06 0.16 0.82 -0.75 4.13 4.30 2kbnA2 VAL 74 HB -0.07 -0.07 0.25 -0.04 2.12 2.19 2kbnA2 VAL 74 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 2kbnA2 VAL 74 HG23 -0.11 0.06 -0.06 -0.04 0.95 0.80 2kbnA2 GLY 75 H 0.02 0.48 0.37 -0.55 8.43 8.75 2kbnA2 GLY 75 HA2 0.04 0.02 0.70 -0.51 4.01 4.26 2kbnA2 GLY 75 HA3 0.07 0.01 0.27 -0.51 4.01 3.86 2kbnA2 GLU 76 H 0.08 0.08 0.16 -0.55 8.60 8.37 2kbnA2 GLU 76 HA 0.06 0.09 0.41 -0.75 4.29 4.09 2kbnA2 GLU 76 HB2 -0.02 0.08 0.01 -0.04 2.09 2.12 2kbnA2 GLU 76 HB3 0.06 -0.02 0.12 -0.04 1.99 2.11 2kbnA2 GLU 76 HG2 0.06 -0.08 0.17 -0.04 2.34 2.44 2kbnA2 GLU 76 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 2kbnA2 TYR 77 H -0.13 0.47 0.16 -0.55 8.29 8.24 2kbnA2 TYR 77 HA -0.06 0.06 0.75 -0.75 4.56 4.55 2kbnA2 TYR 77 HB2 -0.03 0.03 -0.37 -0.04 3.06 2.66 2kbnA2 TYR 77 HB3 -0.08 -0.03 -0.37 -0.04 2.98 2.47 2kbnA2 TYR 77 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 2kbnA2 TYR 77 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 2kbnA2 ASN 78 H -0.27 0.11 -0.01 -0.55 8.53 7.81 2kbnA2 ASN 78 HA -0.21 0.04 0.30 -0.75 4.76 4.13 2kbnA2 ASN 78 HB2 -0.22 -0.06 0.20 -0.04 2.88 2.75 2kbnA2 ASN 78 HB3 -0.44 0.03 -0.00 -0.04 2.79 2.33 2kbnA2 ASN 78 HD21 -1.37 -0.02 -0.24 -0.04 7.03 5.36 2kbnA2 ASN 78 HD22 -0.23 0.02 -0.18 -0.04 7.74 7.31 2kbnA2 ASP 79 H -0.16 0.08 0.19 -0.55 8.40 7.96 2kbnA2 ASP 79 HA -0.15 0.09 0.49 -0.75 4.63 4.30 2kbnA2 ASP 79 HB2 -0.08 -0.05 0.14 -0.04 2.71 2.68 2kbnA2 ASP 79 HB3 -0.07 -0.01 0.06 -0.04 2.70 2.64 2kbnA2 ARG 80 H -0.18 0.17 -0.41 -0.55 8.46 7.48 2kbnA2 ARG 80 HA -0.07 0.16 0.83 -0.75 4.34 4.50 2kbnA2 ARG 80 HB2 0.15 0.02 0.02 -0.04 1.90 2.05 2kbnA2 ARG 80 HB3 0.11 -0.08 0.21 -0.04 1.80 1.99 2kbnA2 ARG 80 HG2 -0.02 -0.15 -0.29 -0.04 1.67 1.18 2kbnA2 ARG 80 HG3 0.06 -0.04 -0.03 -0.04 1.67 1.62 2kbnA2 ARG 80 HD2 0.08 0.00 0.06 -0.04 3.22 3.32 2kbnA2 ARG 80 HD3 0.05 0.16 -0.01 -0.04 3.22 3.37 2kbnA2 PHE 81 H 0.19 0.14 0.20 -0.55 8.34 8.32 2kbnA2 PHE 81 HA 0.09 0.11 0.89 -0.75 4.62 4.95 2kbnA2 PHE 81 HB2 0.02 0.00 0.00 -0.04 3.15 3.14 2kbnA2 PHE 81 HB3 0.01 -0.01 -0.07 -0.04 3.06 2.95 2kbnA2 PHE 81 HD2 0.02 -0.03 -0.17 -0.04 7.28 7.05 2kbnA2 PHE 81 HE2 0.01 -0.03 -0.19 -0.04 7.38 7.13 2kbnA2 PHE 81 HZ 0.01 0.04 -0.12 -0.04 7.32 7.20 2kbnA2 GLN 82 H 0.18 0.52 0.20 -0.55 8.47 8.83 2kbnA2 GLN 82 HA -0.01 0.21 0.85 -0.75 4.36 4.67 2kbnA2 GLN 82 HB2 -0.30 -0.02 -0.26 -0.04 2.15 1.54 2kbnA2 GLN 82 HB3 -0.05 0.03 -0.13 -0.04 2.02 1.83 2kbnA2 GLN 82 HG2 -0.10 0.05 -0.24 -0.04 2.40 2.06 2kbnA2 GLN 82 HG3 -0.21 0.05 -0.38 -0.04 2.39 1.81 2kbnA2 GLN 82 HE21 -0.46 -0.03 -0.23 -0.04 6.97 6.21 2kbnA2 GLN 82 HE22 -0.45 -0.02 -0.16 -0.04 7.69 7.02 2kbnA2 VAL 83 H 0.00 0.51 0.29 -0.55 8.24 8.49 2kbnA2 VAL 83 HA -0.02 0.18 0.96 -0.75 4.13 4.50 2kbnA2 VAL 83 HB -0.01 0.01 -0.11 -0.04 2.12 1.97 2kbnA2 VAL 83 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 2kbnA2 VAL 83 HG23 0.05 0.00 0.06 -0.04 0.95 1.03 2kbnA2 GLN 84 H -0.01 0.57 0.32 -0.55 8.47 8.80 2kbnA2 GLN 84 HA 0.04 0.16 1.00 -0.75 4.36 4.80 2kbnA2 GLN 84 HB2 0.13 0.04 0.20 -0.04 2.15 2.48 2kbnA2 GLN 84 HB3 0.55 0.01 0.01 -0.04 2.02 2.55 2kbnA2 GLN 84 HG2 0.16 0.01 -0.05 -0.04 2.40 2.48 2kbnA2 GLN 84 HG3 0.10 -0.05 -0.18 -0.04 2.39 2.22 2kbnA2 GLN 84 HE21 0.19 0.02 -0.08 -0.04 6.97 7.06 2kbnA2 GLN 84 HE22 0.25 0.01 -0.04 -0.04 7.69 7.86 2kbnA2 VAL 85 H 0.06 0.49 0.34 -0.55 8.24 8.59 2kbnA2 VAL 85 HA 0.09 0.13 0.80 -0.75 4.13 4.40 2kbnA2 VAL 85 HB 0.06 -0.13 0.15 -0.04 2.12 2.15 2kbnA2 VAL 85 HG13 0.03 0.05 -0.11 -0.04 0.97 0.89 2kbnA2 VAL 85 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 2kbnA2 ASN 86 H 0.14 0.23 0.24 -0.55 8.53 8.59 2kbnA2 ASN 86 HA 0.21 0.13 0.85 -0.75 4.76 5.20 2kbnA2 ASN 86 HB2 0.10 -0.11 0.20 -0.04 2.88 3.04 2kbnA2 ASN 86 HB3 0.17 0.07 -0.06 -0.04 2.79 2.93 2kbnA2 ASN 86 HD21 0.15 0.00 -0.03 -0.04 7.03 7.11 2kbnA2 ASN 86 HD22 0.29 0.09 0.03 -0.04 7.74 8.10 2kbnA2 LYS 87 H 0.09 0.11 0.18 -0.55 8.42 8.24 2kbnA2 LYS 87 HA 0.06 0.16 0.42 -0.75 4.32 4.21 2kbnA2 LYS 87 HB2 0.05 0.00 0.16 -0.04 1.87 2.04 2kbnA2 LYS 87 HB3 0.04 -0.08 0.13 -0.04 1.79 1.84 2kbnA2 LYS 87 HG2 0.03 0.03 -0.19 -0.04 1.46 1.30 2kbnA2 LYS 87 HG3 0.03 0.07 0.09 -0.04 1.46 1.62 2kbnA2 LYS 87 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 2kbnA2 LYS 87 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2kbnA2 LYS 87 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2kbnA2 LYS 87 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2kbnA2 ASN 88 H 0.09 -0.07 -0.14 -0.55 8.53 7.85 2kbnA2 ASN 88 HA 0.05 0.05 0.40 -0.75 4.76 4.50 2kbnA2 ASN 88 HB2 0.07 -0.05 0.10 -0.04 2.88 2.96 2kbnA2 ASN 88 HB3 0.18 -0.08 0.08 -0.04 2.79 2.94 2kbnA2 ASN 88 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.01 2kbnA2 ASN 88 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.64 2kbnA2 SER 89 H 0.13 -0.16 -0.30 -0.55 8.46 7.58 2kbnA2 SER 89 HA 0.11 0.25 0.62 -0.75 4.49 4.72 2kbnA2 SER 89 HB2 0.08 0.04 0.09 -0.04 3.95 4.12 2kbnA2 SER 89 HB3 0.13 -0.11 0.20 -0.04 3.93 4.11 2kbnA2 SER 90 H 0.06 0.25 0.32 -0.55 8.46 8.54 2kbnA2 SER 90 HA 0.03 0.20 0.86 -0.75 4.49 4.82 2kbnA2 SER 90 HB2 0.04 -0.09 0.04 -0.04 3.95 3.89 2kbnA2 SER 90 HB3 0.03 -0.01 0.00 -0.04 3.93 3.91 2kbnA2 ILE 91 H 0.02 0.23 0.16 -0.55 8.25 8.11 2kbnA2 ILE 91 HA 0.02 0.41 1.02 -0.75 4.18 4.88 2kbnA2 ILE 91 HB -0.03 0.01 0.05 -0.04 1.89 1.88 2kbnA2 ILE 91 HG12 -0.05 0.03 -0.14 -0.04 1.49 1.28 2kbnA2 ILE 91 HG13 -0.01 -0.06 -0.57 -0.04 1.21 0.53 2kbnA2 ILE 91 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.61 2kbnA2 ILE 91 HD13 -0.11 -0.01 -0.15 -0.04 0.88 0.57 2kbnA2 GLU 92 H 0.08 0.32 0.26 -0.55 8.60 8.71 2kbnA2 GLU 92 HA 0.06 0.17 0.92 -0.75 4.29 4.69 2kbnA2 GLU 92 HB2 0.03 -0.06 0.07 -0.04 2.09 2.09 2kbnA2 GLU 92 HB3 0.02 0.05 -0.02 -0.04 1.99 2.00 2kbnA2 GLU 92 HG2 0.03 0.09 -0.17 -0.04 2.34 2.25 2kbnA2 GLU 92 HG3 0.03 -0.05 -0.39 -0.04 2.34 1.89 2kbnA2 LYS 93 H 0.07 0.18 0.12 -0.55 8.42 8.24 2kbnA2 LYS 93 HA -0.13 0.16 0.70 -0.75 4.32 4.29 2kbnA2 LYS 93 HB2 0.18 -0.00 0.07 -0.04 1.87 2.08 2kbnA2 LYS 93 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 2kbnA2 LYS 93 HG2 -0.11 -0.02 -0.31 -0.04 1.46 0.97 2kbnA2 LYS 93 HG3 -0.31 0.06 -0.01 -0.04 1.46 1.16 2kbnA2 LYS 93 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.57 2kbnA2 LYS 93 HD3 0.11 -0.01 -0.03 -0.04 1.68 1.71 2kbnA2 LYS 93 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2kbnA2 LYS 93 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2kbnA2 LEU 94 H -0.25 0.51 0.27 -0.55 8.37 8.34 2kbnA2 LEU 94 HA -0.07 0.15 0.85 -0.75 4.35 4.53 2kbnA2 LEU 94 HB2 -0.11 0.02 0.03 -0.04 1.64 1.55 2kbnA2 LEU 94 HB3 -0.06 -0.00 -0.00 -0.04 1.64 1.54 2kbnA2 LEU 94 HG -0.05 0.10 -0.23 -0.04 1.64 1.42 2kbnA2 LEU 94 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 2kbnA2 LEU 94 HD23 -0.02 0.04 -0.25 -0.04 0.89 0.62 2kbnA2 SER 95 H -0.06 0.21 0.08 -0.55 8.46 8.14 2kbnA2 SER 95 HA -0.09 0.10 0.46 -0.75 4.49 4.21 2kbnA2 SER 95 HB2 -0.04 0.00 0.11 -0.04 3.95 3.99 2kbnA2 SER 95 HB3 -0.04 0.02 0.20 -0.04 3.93 4.07 2kbnA2 GLU 96 H -0.09 0.17 -1.31 -0.55 8.60 6.83 2kbnA2 GLU 96 HA -0.04 0.22 0.82 -0.75 4.29 4.53 2kbnA2 GLU 96 HB2 -0.04 -0.03 -0.09 -0.04 2.09 1.89 2kbnA2 GLU 96 HB3 -0.05 -0.05 0.07 -0.04 1.99 1.92 2kbnA2 GLU 96 HG2 -0.03 0.00 -0.19 -0.04 2.34 2.08 2kbnA2 GLU 96 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.31 2kbnA2 PRO 97 HA -0.06 0.00 0.44 -0.51 4.44 4.31 2kbnA2 PRO 97 HB2 -0.03 0.01 -0.10 -0.04 2.28 2.12 2kbnA2 PRO 97 HB3 -0.05 0.08 0.04 -0.04 2.02 2.05 2kbnA2 PRO 97 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.96 2kbnA2 PRO 97 HG3 -0.03 0.07 0.03 -0.04 2.03 2.05 2kbnA2 PRO 97 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 2kbnA2 PRO 97 HD3 -0.05 0.29 -0.12 -0.04 3.65 3.74 2kbnA2 ILE 98 H -0.03 0.11 0.08 -0.55 8.25 7.85 2kbnA2 ILE 98 HA -0.01 0.18 0.76 -0.75 4.18 4.35 2kbnA2 ILE 98 HB -0.02 -0.06 0.05 -0.04 1.89 1.83 2kbnA2 ILE 98 HG12 -0.01 0.07 -0.12 -0.04 1.49 1.38 2kbnA2 ILE 98 HG13 -0.03 0.03 -0.18 -0.04 1.21 1.00 2kbnA2 ILE 98 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 2kbnA2 ILE 98 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.66 2kbnA2 GLU 99 H 0.00 0.23 0.08 -0.55 8.60 8.36 2kbnA2 GLU 99 HA 0.00 0.06 0.63 -0.75 4.29 4.23 2kbnA2 GLU 99 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 2kbnA2 GLU 99 HB3 0.01 -0.08 -0.08 -0.04 1.99 1.81 2kbnA2 GLU 99 HG2 0.00 -0.00 -0.06 -0.04 2.34 2.24 2kbnA2 GLU 99 HG3 -0.00 0.06 -0.13 -0.04 2.34 2.22 2kbnA2 VAL 100 H 0.01 0.13 0.19 -0.55 8.24 8.02 2kbnA2 VAL 100 HA 0.01 0.21 0.78 -0.75 4.13 4.38 2kbnA2 VAL 100 HB 0.01 -0.01 0.07 -0.04 2.12 2.14 2kbnA2 VAL 100 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 2kbnA2 VAL 100 HG23 0.00 0.01 -0.26 -0.04 0.95 0.67 2kbnA2 GLY 101 H 0.01 0.01 0.16 -0.55 8.43 8.07 2kbnA2 GLY 101 HA2 0.01 0.17 0.48 -0.51 4.01 4.17 2kbnA2 GLY 101 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 2kbnA2 LEU 102 H 0.02 -0.06 -0.23 -0.55 8.37 7.55 2kbnA2 LEU 102 HA 0.03 0.18 0.46 -0.75 4.35 4.27 2kbnA2 LEU 102 HB2 0.02 -0.03 -0.10 -0.04 1.64 1.49 2kbnA2 LEU 102 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 2kbnA2 LEU 102 HG 0.01 -0.16 -0.00 -0.04 1.64 1.45 2kbnA2 LEU 102 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2kbnA2 LEU 102 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 2kbnA2 GLU 103 H 0.03 0.04 -1.04 -0.55 8.60 7.08 2kbnA2 GLU 103 HA 0.06 -0.08 0.28 -0.75 4.29 3.79 2kbnA2 GLU 103 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2kbnA2 GLU 103 HB3 0.02 0.14 0.04 -0.04 1.99 2.15 2kbnA2 GLU 103 HG2 0.02 0.04 -0.47 -0.04 2.34 1.89 2kbnA2 GLU 103 HG3 0.04 -0.07 -0.06 -0.04 2.34 2.20 2kbnA2 HIS 104 H 0.14 0.02 0.12 -0.55 8.41 8.15 2kbnA2 HIS 104 HA 0.04 0.17 0.62 -0.75 4.63 4.71 2kbnA2 HIS 104 HB2 0.03 0.05 0.12 -0.04 3.26 3.42 2kbnA2 HIS 104 HB3 0.04 -0.13 0.26 -0.04 3.20 3.33 2kbnA2 HIS 104 HD2 0.09 -0.00 -0.01 -0.04 6.97 7.00 2kbnA2 HIS 104 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2kbnA2 HIS 105 H 0.25 0.16 0.15 -0.55 8.41 8.43 2kbnA2 HIS 105 HA -0.06 0.15 0.68 -0.75 4.63 4.64 2kbnA2 HIS 105 HB2 -0.37 0.06 -0.20 -0.04 3.26 2.72 2kbnA2 HIS 105 HB3 0.06 -0.03 -0.04 -0.04 3.20 3.14 2kbnA2 HIS 105 HD2 0.06 0.03 -0.10 -0.04 6.97 6.92 2kbnA2 HIS 105 HE1 -0.00 -0.02 0.05 -0.04 7.75 7.73 2kbnA2 HIS 106 H -0.75 0.14 0.11 -0.55 8.41 7.37 2kbnA2 HIS 106 HA -0.19 0.03 0.50 -0.75 4.63 4.21 2kbnA2 HIS 106 HB2 -0.26 0.03 0.10 -0.04 3.26 3.09 2kbnA2 HIS 106 HB3 -0.42 -0.00 0.12 -0.04 3.20 2.85 2kbnA2 HIS 106 HD2 -0.32 -0.01 -0.17 -0.04 6.97 6.43 2kbnA2 HIS 106 HE1 -0.19 -0.02 -0.05 -0.04 7.75 7.45 2kbnA2 HIS 107 H -0.72 0.20 0.21 -0.55 8.41 7.55 2kbnA2 HIS 107 HA -0.31 0.09 0.72 -0.75 4.63 4.39 2kbnA2 HIS 107 HB2 -0.06 0.06 -0.23 -0.04 3.26 2.99 2kbnA2 HIS 107 HB3 -0.21 -0.01 -0.01 -0.04 3.20 2.92 2kbnA2 HIS 107 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 2kbnA2 HIS 107 HE1 0.04 -0.00 0.04 -0.04 7.75 7.79 2kbnA2 HIS 108 H -0.73 0.13 0.12 -0.55 8.41 7.39 2kbnA2 HIS 108 HA -0.21 0.01 0.48 -0.75 4.63 4.16 2kbnA2 HIS 108 HB2 -0.25 0.02 0.12 -0.04 3.26 3.11 2kbnA2 HIS 108 HB3 -0.06 0.00 0.02 -0.04 3.20 3.12 2kbnA2 HIS 108 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2kbnA2 HIS 108 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 2kbnA2 HIS 109 H 0.27 0.08 0.11 -0.55 8.41 8.32 2kbnA2 HIS 109 HA 0.10 0.12 0.29 -0.75 4.63 4.38 2kbnA2 HIS 109 HB2 0.05 -0.01 0.05 -0.04 3.26 3.31 2kbnA2 HIS 109 HB3 0.12 0.17 -0.25 -0.04 3.20 3.20 2kbnA2 HIS 109 HD2 0.01 -0.00 -0.03 -0.04 6.97 6.90 2kbnA2 HIS 109 HE1 0.02 -0.03 0.03 -0.04 7.75 7.72