============================================================================= 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 -11.219 -4.394 4.399 -99.200 -91.000 TRP6 17 1.020 -9.765 -6.016 3.403 -99.200 -91.000 TRP 28 1.040 14.912 -0.356 3.826 -99.200 -91.000 TRP6 28 1.020 17.273 -0.705 3.611 -99.200 -91.000 HIS 32 0.900 11.990 -11.907 9.381 -99.200 -91.000 PHE 50 1.000 5.572 -0.872 1.586 -99.200 -91.000 TRP 53 1.040 0.920 -9.763 5.408 -99.200 -91.000 TRP6 53 1.020 1.664 -10.869 7.399 -99.200 -91.000 TYR 67 0.840 5.146 0.020 -8.027 -99.200 -91.000 TYR 77 0.840 4.980 0.172 12.959 -99.200 -91.000 PHE 81 1.000 -3.869 4.222 13.247 -99.200 -91.000 HIS 104 0.900 18.082 16.383 -3.434 -99.200 -91.000 HIS 105 0.900 21.280 22.825 -7.055 -99.200 -91.000 HIS 106 0.900 24.314 25.755 -2.079 -99.200 -91.000 HIS 107 0.900 18.529 25.092 2.219 -99.200 -91.000 HIS 108 0.900 26.813 24.586 4.164 -99.200 -91.000 HIS 109 0.900 24.640 22.457 7.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbnA19 MET 1 HA 0.00 -0.02 0.19 -0.75 4.52 3.94 2kbnA19 MET 1 HB2 0.00 -0.01 0.06 -0.04 2.15 2.15 2kbnA19 MET 1 HB3 0.00 -0.15 0.11 -0.04 2.03 1.95 2kbnA19 MET 1 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.54 2kbnA19 MET 1 HG3 0.00 0.04 -0.26 -0.04 2.56 2.31 2kbnA19 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.04 2kbnA19 GLU 2 H 0.00 0.07 0.08 -0.55 8.60 8.21 2kbnA19 GLU 2 HA 0.00 0.04 0.46 -0.75 4.29 4.04 2kbnA19 GLU 2 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2kbnA19 GLU 2 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 2kbnA19 GLU 2 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 2kbnA19 GLU 2 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 2kbnA19 PRO 3 HA 0.02 0.06 0.47 -0.51 4.44 4.48 2kbnA19 PRO 3 HB2 0.02 0.00 -0.16 -0.04 2.28 2.10 2kbnA19 PRO 3 HB3 0.02 0.01 -0.00 -0.04 2.02 2.00 2kbnA19 PRO 3 HG2 0.01 0.04 -0.07 -0.04 2.03 1.98 2kbnA19 PRO 3 HG3 0.01 0.01 -0.02 -0.04 2.03 1.99 2kbnA19 PRO 3 HD2 0.01 0.26 -0.00 -0.04 3.68 3.90 2kbnA19 PRO 3 HD3 0.01 0.03 0.14 -0.04 3.65 3.78 2kbnA19 GLN 4 H 0.02 0.08 0.08 -0.55 8.47 8.11 2kbnA19 GLN 4 HA 0.02 0.17 0.53 -0.75 4.36 4.33 2kbnA19 GLN 4 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 2kbnA19 GLN 4 HB3 0.04 -0.11 0.25 -0.04 2.02 2.15 2kbnA19 GLN 4 HG2 0.03 -0.05 -0.10 -0.04 2.40 2.24 2kbnA19 GLN 4 HG3 0.02 0.07 0.01 -0.04 2.39 2.44 2kbnA19 GLN 4 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 2kbnA19 GLN 4 HE22 0.04 0.01 0.05 -0.04 7.69 7.74 2kbnA19 LEU 5 H 0.01 0.40 0.17 -0.55 8.37 8.40 2kbnA19 LEU 5 HA 0.01 0.02 0.43 -0.75 4.35 4.06 2kbnA19 LEU 5 HB2 0.01 0.01 0.04 -0.04 1.64 1.66 2kbnA19 LEU 5 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.51 2kbnA19 LEU 5 HG 0.01 0.28 -0.07 -0.04 1.64 1.82 2kbnA19 LEU 5 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 2kbnA19 LEU 5 HD23 0.01 -0.04 -0.20 -0.04 0.89 0.61 2kbnA19 THR 6 H 0.01 0.32 0.24 -0.55 8.28 8.29 2kbnA19 THR 6 HA 0.00 0.12 0.88 -0.75 4.39 4.64 2kbnA19 THR 6 HB -0.00 0.07 0.07 -0.04 4.32 4.42 2kbnA19 THR 6 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 2kbnA19 LYS 7 H -0.01 0.17 0.10 -0.55 8.42 8.13 2kbnA19 LYS 7 HA -0.00 0.10 0.59 -0.75 4.32 4.25 2kbnA19 LYS 7 HB2 -0.01 0.01 0.09 -0.04 1.87 1.93 2kbnA19 LYS 7 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.75 2kbnA19 LYS 7 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 2kbnA19 LYS 7 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.43 2kbnA19 LYS 7 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2kbnA19 LYS 7 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2kbnA19 LYS 7 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2kbnA19 LYS 7 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2kbnA19 ILE 8 H 0.00 0.10 0.11 -0.55 8.25 7.92 2kbnA19 ILE 8 HA 0.00 0.12 0.30 -0.75 4.18 3.85 2kbnA19 ILE 8 HB 0.01 0.03 -0.15 -0.04 1.89 1.74 2kbnA19 ILE 8 HG12 0.02 0.04 -0.20 -0.04 1.49 1.31 2kbnA19 ILE 8 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 2kbnA19 ILE 8 HG23 0.03 0.04 -0.22 -0.04 0.93 0.75 2kbnA19 ILE 8 HD13 0.02 -0.04 -0.54 -0.04 0.88 0.27 2kbnA19 VAL 9 H 0.00 0.05 -0.06 -0.55 8.24 7.69 2kbnA19 VAL 9 HA 0.01 0.14 0.42 -0.75 4.13 3.94 2kbnA19 VAL 9 HB 0.01 0.11 0.17 -0.04 2.12 2.36 2kbnA19 VAL 9 HG13 -0.00 -0.05 -0.09 -0.04 0.97 0.79 2kbnA19 VAL 9 HG23 0.01 0.01 0.03 -0.04 0.95 0.95 2kbnA19 ASP 10 H -0.01 0.03 -0.72 -0.55 8.40 7.15 2kbnA19 ASP 10 HA -0.03 0.08 0.38 -0.75 4.63 4.31 2kbnA19 ASP 10 HB2 -0.01 -0.11 0.06 -0.04 2.71 2.61 2kbnA19 ASP 10 HB3 -0.02 0.17 0.02 -0.04 2.70 2.83 2kbnA19 ILE 11 H -0.05 0.39 -0.77 -0.55 8.25 7.28 2kbnA19 ILE 11 HA -0.17 -0.03 0.44 -0.75 4.18 3.67 2kbnA19 ILE 11 HB -0.06 0.09 0.20 -0.04 1.89 2.08 2kbnA19 ILE 11 HG12 -0.04 0.06 0.06 -0.04 1.49 1.52 2kbnA19 ILE 11 HG13 -0.00 -0.09 0.05 -0.04 1.21 1.13 2kbnA19 ILE 11 HG23 -0.40 -0.03 -0.13 -0.04 0.93 0.33 2kbnA19 ILE 11 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 2kbnA19 VAL 12 H -0.18 0.21 0.34 -0.55 8.24 8.06 2kbnA19 VAL 12 HA -0.17 0.17 0.81 -0.75 4.13 4.18 2kbnA19 VAL 12 HB -0.06 -0.05 0.05 -0.04 2.12 2.02 2kbnA19 VAL 12 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 2kbnA19 VAL 12 HG23 -0.07 0.06 0.06 -0.04 0.95 0.96 2kbnA19 GLU 13 H -0.23 0.07 0.17 -0.55 8.60 8.06 2kbnA19 GLU 13 HA -0.13 0.13 0.81 -0.75 4.29 4.35 2kbnA19 GLU 13 HB2 -0.07 -0.04 0.04 -0.04 2.09 1.98 2kbnA19 GLU 13 HB3 -0.03 0.09 0.02 -0.04 1.99 2.02 2kbnA19 GLU 13 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 2kbnA19 GLU 13 HG3 -0.06 -0.06 -0.53 -0.04 2.34 1.65 2kbnA19 ASN 14 H -0.00 0.12 0.11 -0.55 8.53 8.21 2kbnA19 ASN 14 HA -0.06 0.12 0.66 -0.75 4.76 4.73 2kbnA19 ASN 14 HB2 0.11 0.07 -0.01 -0.04 2.88 3.01 2kbnA19 ASN 14 HB3 0.33 0.01 -0.04 -0.04 2.79 3.05 2kbnA19 ASN 14 HD21 0.17 -0.03 -0.03 -0.04 7.03 7.10 2kbnA19 ASN 14 HD22 0.10 0.00 -0.02 -0.04 7.74 7.78 2kbnA19 GLY 15 H -0.06 0.81 0.36 -0.55 8.43 9.00 2kbnA19 GLY 15 HA2 -0.10 -0.02 0.32 -0.51 4.01 3.70 2kbnA19 GLY 15 HA3 0.01 0.09 0.55 -0.51 4.01 4.15 2kbnA19 GLN 16 H -0.11 0.07 -0.11 -0.55 8.47 7.77 2kbnA19 GLN 16 HA 0.08 0.14 0.75 -0.75 4.36 4.57 2kbnA19 GLN 16 HB2 -0.02 0.06 -0.07 -0.04 2.15 2.08 2kbnA19 GLN 16 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.96 2kbnA19 GLN 16 HG2 0.03 0.04 -0.35 -0.04 2.40 2.08 2kbnA19 GLN 16 HG3 0.06 -0.01 0.03 -0.04 2.39 2.43 2kbnA19 GLN 16 HE21 -0.03 -0.04 -0.12 -0.04 6.97 6.75 2kbnA19 GLN 16 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.59 2kbnA19 TRP 17 H 0.34 0.16 0.18 -0.55 7.97 8.10 2kbnA19 TRP 17 HA 0.01 0.32 0.89 -0.75 4.62 5.09 2kbnA19 TRP 17 HB2 0.00 -0.04 0.16 -0.04 3.23 3.31 2kbnA19 TRP 17 HB3 0.01 -0.00 0.01 -0.04 3.23 3.20 2kbnA19 TRP 17 HD1 0.00 0.05 0.04 -0.04 7.22 7.27 2kbnA19 TRP 17 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 2kbnA19 TRP 17 HE3 0.01 0.00 -0.33 -0.04 7.59 7.24 2kbnA19 TRP 17 HZ2 -0.01 -0.02 -0.07 -0.04 7.44 7.30 2kbnA19 TRP 17 HZ3 0.01 0.17 -0.19 -0.04 7.13 7.08 2kbnA19 TRP 17 HH2 -0.01 -0.02 -0.08 -0.04 7.19 7.04 2kbnA19 ALA 18 H 0.12 0.47 0.29 -0.55 8.40 8.72 2kbnA19 ALA 18 HA 0.11 0.05 0.45 -0.75 4.34 4.19 2kbnA19 ALA 18 HB3 0.04 0.05 -0.14 -0.04 1.41 1.32 2kbnA19 ASN 19 H 0.04 0.48 0.26 -0.55 8.53 8.76 2kbnA19 ASN 19 HA 0.04 0.11 0.89 -0.75 4.76 5.05 2kbnA19 ASN 19 HB2 0.03 0.10 -0.13 -0.04 2.88 2.84 2kbnA19 ASN 19 HB3 0.03 0.10 0.05 -0.04 2.79 2.92 2kbnA19 ASN 19 HD21 0.03 -0.03 -0.22 -0.04 7.03 6.76 2kbnA19 ASN 19 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 2kbnA19 LEU 20 H 0.02 0.58 0.24 -0.55 8.37 8.66 2kbnA19 LEU 20 HA 0.00 0.16 0.91 -0.75 4.35 4.66 2kbnA19 LEU 20 HB2 -0.00 0.01 -0.25 -0.04 1.64 1.36 2kbnA19 LEU 20 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.54 2kbnA19 LEU 20 HG -0.00 -0.05 -0.17 -0.04 1.64 1.38 2kbnA19 LEU 20 HD13 -0.01 -0.04 -0.32 -0.04 0.93 0.52 2kbnA19 LEU 20 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.82 2kbnA19 LYS 21 H -0.00 0.22 0.14 -0.55 8.42 8.22 2kbnA19 LYS 21 HA 0.00 0.25 1.08 -0.75 4.32 4.89 2kbnA19 LYS 21 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.81 2kbnA19 LYS 21 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.85 2kbnA19 LYS 21 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.26 2kbnA19 LYS 21 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 2kbnA19 LYS 21 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2kbnA19 LYS 21 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 2kbnA19 LYS 21 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 2kbnA19 LYS 21 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2kbnA19 ALA 22 H -0.01 0.57 0.34 -0.55 8.40 8.76 2kbnA19 ALA 22 HA -0.01 0.06 0.48 -0.75 4.34 4.11 2kbnA19 ALA 22 HB3 -0.02 0.00 -0.12 -0.04 1.41 1.24 2kbnA19 LYS 23 H -0.01 0.36 0.29 -0.55 8.42 8.51 2kbnA19 LYS 23 HA -0.01 0.20 1.01 -0.75 4.32 4.76 2kbnA19 LYS 23 HB2 -0.03 -0.05 0.01 -0.04 1.87 1.76 2kbnA19 LYS 23 HB3 -0.01 0.09 0.17 -0.04 1.79 2.00 2kbnA19 LYS 23 HG2 -0.01 -0.02 -0.41 -0.04 1.46 0.97 2kbnA19 LYS 23 HG3 -0.03 0.00 -0.36 -0.04 1.46 1.03 2kbnA19 LYS 23 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 2kbnA19 LYS 23 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 2kbnA19 LYS 23 HE2 -0.02 -0.02 -0.19 -0.04 2.99 2.72 2kbnA19 LYS 23 HE3 -0.04 0.06 -0.39 -0.04 2.99 2.58 2kbnA19 VAL 24 H 0.03 0.51 0.19 -0.55 8.24 8.42 2kbnA19 VAL 24 HA 0.01 0.17 0.71 -0.75 4.13 4.27 2kbnA19 VAL 24 HB 0.06 -0.07 0.21 -0.04 2.12 2.28 2kbnA19 VAL 24 HG13 0.07 -0.00 -0.25 -0.04 0.97 0.75 2kbnA19 VAL 24 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.82 2kbnA19 ILE 25 H 0.04 0.31 0.24 -0.55 8.25 8.29 2kbnA19 ILE 25 HA 0.00 0.06 0.45 -0.75 4.18 3.94 2kbnA19 ILE 25 HB 0.04 -0.01 0.06 -0.04 1.89 1.95 2kbnA19 ILE 25 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.43 2kbnA19 ILE 25 HG13 0.02 0.05 0.06 -0.04 1.21 1.30 2kbnA19 ILE 25 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 2kbnA19 ILE 25 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2kbnA19 GLN 26 H 0.08 0.23 0.05 -0.55 8.47 8.29 2kbnA19 GLN 26 HA -0.04 0.19 0.89 -0.75 4.36 4.63 2kbnA19 GLN 26 HB2 0.17 -0.08 0.12 -0.04 2.15 2.33 2kbnA19 GLN 26 HB3 0.33 0.04 -0.03 -0.04 2.02 2.32 2kbnA19 GLN 26 HG2 0.08 -0.08 -0.42 -0.04 2.40 1.93 2kbnA19 GLN 26 HG3 0.16 -0.01 -0.07 -0.04 2.39 2.43 2kbnA19 GLN 26 HE21 0.03 0.00 -0.09 -0.04 6.97 6.87 2kbnA19 GLN 26 HE22 0.02 -0.02 0.04 -0.04 7.69 7.68 2kbnA19 LEU 27 H -0.32 0.25 0.13 -0.55 8.37 7.89 2kbnA19 LEU 27 HA 0.05 0.13 0.91 -0.75 4.35 4.69 2kbnA19 LEU 27 HB2 0.01 0.00 -0.14 -0.04 1.64 1.47 2kbnA19 LEU 27 HB3 -0.17 -0.00 0.08 -0.04 1.64 1.51 2kbnA19 LEU 27 HG -0.02 0.01 -0.19 -0.04 1.64 1.40 2kbnA19 LEU 27 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 2kbnA19 LEU 27 HD23 -0.15 -0.01 -0.16 -0.04 0.89 0.53 2kbnA19 TRP 28 H 0.08 0.52 0.27 -0.55 7.97 8.29 2kbnA19 TRP 28 HA -0.02 0.11 0.91 -0.75 4.62 4.87 2kbnA19 TRP 28 HB2 -0.10 0.08 0.11 -0.04 3.23 3.28 2kbnA19 TRP 28 HB3 -0.06 0.01 0.01 -0.04 3.23 3.15 2kbnA19 TRP 28 HD1 -0.05 -0.03 -0.27 -0.04 7.22 6.83 2kbnA19 TRP 28 HE1 -0.02 -0.03 -0.10 -0.04 10.20 10.02 2kbnA19 TRP 28 HE3 -0.02 0.02 0.08 -0.04 7.59 7.63 2kbnA19 TRP 28 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.37 2kbnA19 TRP 28 HZ3 -0.01 -0.01 0.04 -0.04 7.13 7.11 2kbnA19 TRP 28 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.15 2kbnA19 GLU 29 H 0.10 0.17 0.16 -0.55 8.60 8.48 2kbnA19 GLU 29 HA 0.03 0.02 0.92 -0.75 4.29 4.50 2kbnA19 GLU 29 HB2 0.01 -0.04 0.05 -0.04 2.09 2.06 2kbnA19 GLU 29 HB3 0.03 -0.02 0.10 -0.04 1.99 2.07 2kbnA19 GLU 29 HG2 0.03 0.17 -0.09 -0.04 2.34 2.41 2kbnA19 GLU 29 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 2kbnA19 ASN 30 H 0.02 0.48 0.41 -0.55 8.53 8.89 2kbnA19 ASN 30 HA 0.09 0.15 0.90 -0.75 4.76 5.15 2kbnA19 ASN 30 HB2 0.27 -0.14 0.14 -0.04 2.88 3.10 2kbnA19 ASN 30 HB3 0.01 0.01 -0.05 -0.04 2.79 2.72 2kbnA19 ASN 30 HD21 -0.02 0.70 0.02 -0.04 7.03 7.69 2kbnA19 ASN 30 HD22 0.04 -0.12 0.08 -0.04 7.74 7.70 2kbnA19 THR 31 H 0.10 0.11 0.17 -0.55 8.28 8.12 2kbnA19 THR 31 HA 0.01 0.21 0.66 -0.75 4.39 4.53 2kbnA19 THR 31 HB -0.07 -0.04 0.07 -0.04 4.32 4.24 2kbnA19 THR 31 HG23 -0.03 0.00 0.09 -0.04 1.22 1.24 2kbnA19 HIS 32 H 0.22 -0.03 -0.26 -0.55 8.41 7.80 2kbnA19 HIS 32 HA -0.01 -0.01 0.47 -0.75 4.63 4.33 2kbnA19 HIS 32 HB2 -0.07 0.16 0.12 -0.04 3.26 3.43 2kbnA19 HIS 32 HB3 -0.04 -0.18 0.05 -0.04 3.20 2.99 2kbnA19 HIS 32 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 2kbnA19 HIS 32 HE1 -0.03 0.03 0.01 -0.04 7.75 7.71 2kbnA19 GLU 33 H 0.02 0.11 0.24 -0.55 8.60 8.42 2kbnA19 GLU 33 HA 0.04 0.19 0.48 -0.75 4.29 4.25 2kbnA19 GLU 33 HB2 0.02 0.06 0.14 -0.04 2.09 2.26 2kbnA19 GLU 33 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 2kbnA19 GLU 33 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.30 2kbnA19 GLU 33 HG3 0.04 0.04 0.08 -0.04 2.34 2.46 2kbnA19 SER 34 H 0.10 -0.00 -0.13 -0.55 8.46 7.89 2kbnA19 SER 34 HA 0.19 0.14 0.60 -0.75 4.49 4.67 2kbnA19 SER 34 HB2 0.30 0.02 0.07 -0.04 3.95 4.29 2kbnA19 SER 34 HB3 0.15 0.01 0.05 -0.04 3.93 4.10 2kbnA19 ILE 35 H 0.03 0.11 -0.47 -0.55 8.25 7.36 2kbnA19 ILE 35 HA -0.46 0.09 0.84 -0.75 4.18 3.90 2kbnA19 ILE 35 HB -0.22 -0.06 -0.03 -0.04 1.89 1.54 2kbnA19 ILE 35 HG12 -1.03 0.07 -0.15 -0.04 1.49 0.35 2kbnA19 ILE 35 HG13 -0.27 -0.16 -0.59 -0.04 1.21 0.15 2kbnA19 ILE 35 HG23 -0.46 0.00 -0.22 -0.04 0.93 0.21 2kbnA19 ILE 35 HD13 -0.32 -0.00 -0.10 -0.04 0.88 0.42 2kbnA19 SER 36 H -0.21 0.40 0.26 -0.55 8.46 8.37 2kbnA19 SER 36 HA -0.02 0.17 0.52 -0.75 4.49 4.40 2kbnA19 SER 36 HB2 -0.00 -0.09 -0.12 -0.04 3.95 3.70 2kbnA19 SER 36 HB3 -0.05 -0.04 0.15 -0.04 3.93 3.95 2kbnA19 GLN 37 H -0.11 0.19 0.25 -0.55 8.47 8.27 2kbnA19 GLN 37 HA -0.06 0.05 0.95 -0.75 4.36 4.54 2kbnA19 GLN 37 HB2 -0.01 0.12 -0.01 -0.04 2.15 2.21 2kbnA19 GLN 37 HB3 -0.01 0.03 -0.11 -0.04 2.02 1.89 2kbnA19 GLN 37 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 2kbnA19 GLN 37 HG3 0.05 -0.00 -0.26 -0.04 2.39 2.13 2kbnA19 GLN 37 HE21 0.01 0.07 -0.11 -0.04 6.97 6.90 2kbnA19 GLN 37 HE22 -0.01 -0.25 0.04 -0.04 7.69 7.43 2kbnA19 VAL 38 H -0.08 0.83 0.45 -0.55 8.24 8.89 2kbnA19 VAL 38 HA -0.52 0.21 1.05 -0.75 4.13 4.12 2kbnA19 VAL 38 HB -0.28 0.01 0.12 -0.04 2.12 1.93 2kbnA19 VAL 38 HG13 -0.26 -0.04 -0.21 -0.04 0.97 0.42 2kbnA19 VAL 38 HG23 -0.09 0.00 -0.02 -0.04 0.95 0.81 2kbnA19 GLY 39 H -0.92 0.48 0.40 -0.55 8.43 7.84 2kbnA19 GLY 39 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 2kbnA19 GLY 39 HA3 -0.08 0.10 0.52 -0.51 4.01 4.04 2kbnA19 LEU 40 H 0.25 0.48 0.34 -0.55 8.37 8.89 2kbnA19 LEU 40 HA 0.24 0.20 1.04 -0.75 4.35 5.08 2kbnA19 LEU 40 HB2 0.05 0.02 -0.01 -0.04 1.64 1.67 2kbnA19 LEU 40 HB3 0.03 -0.03 -0.16 -0.04 1.64 1.44 2kbnA19 LEU 40 HG 0.13 -0.09 0.16 -0.04 1.64 1.80 2kbnA19 LEU 40 HD13 0.06 0.04 -0.22 -0.04 0.93 0.77 2kbnA19 LEU 40 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 2kbnA19 LEU 41 H 0.15 0.67 0.39 -0.55 8.37 9.03 2kbnA19 LEU 41 HA 0.03 0.22 0.99 -0.75 4.35 4.83 2kbnA19 LEU 41 HB2 0.02 -0.03 0.01 -0.04 1.64 1.60 2kbnA19 LEU 41 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.49 2kbnA19 LEU 41 HG 0.05 0.02 -0.18 -0.04 1.64 1.50 2kbnA19 LEU 41 HD13 -0.16 0.00 -0.21 -0.04 0.93 0.51 2kbnA19 LEU 41 HD23 -0.35 0.02 -0.37 -0.04 0.89 0.15 2kbnA19 GLY 42 H 0.01 0.52 0.43 -0.55 8.43 8.84 2kbnA19 GLY 42 HA2 0.02 0.26 1.03 -0.51 4.01 4.80 2kbnA19 GLY 42 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 2kbnA19 ASP 43 H 0.01 0.69 0.38 -0.55 8.40 8.93 2kbnA19 ASP 43 HA -0.00 0.18 0.65 -0.75 4.63 4.70 2kbnA19 ASP 43 HB2 -0.00 -0.08 0.27 -0.04 2.71 2.86 2kbnA19 ASP 43 HB3 -0.00 0.05 0.00 -0.04 2.70 2.71 2kbnA19 GLU 44 H -0.00 0.20 0.19 -0.55 8.60 8.44 2kbnA19 GLU 44 HA 0.00 0.20 0.59 -0.75 4.29 4.33 2kbnA19 GLU 44 HB2 0.00 0.05 0.15 -0.04 2.09 2.24 2kbnA19 GLU 44 HB3 -0.00 0.05 0.14 -0.04 1.99 2.14 2kbnA19 GLU 44 HG2 -0.00 -0.09 0.13 -0.04 2.34 2.33 2kbnA19 GLU 44 HG3 0.00 0.02 -0.20 -0.04 2.34 2.11 2kbnA19 THR 45 H 0.00 0.00 -0.23 -0.55 8.28 7.50 2kbnA19 THR 45 HA 0.00 0.21 0.68 -0.75 4.39 4.53 2kbnA19 THR 45 HB 0.00 -0.22 0.21 -0.04 4.32 4.27 2kbnA19 THR 45 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 2kbnA19 GLY 46 H 0.01 0.19 -0.37 -0.55 8.43 7.72 2kbnA19 GLY 46 HA2 0.01 0.08 0.26 -0.51 4.01 3.86 2kbnA19 GLY 46 HA3 0.02 0.19 0.88 -0.51 4.01 4.59 2kbnA19 ILE 47 H 0.02 0.23 0.20 -0.55 8.25 8.16 2kbnA19 ILE 47 HA 0.03 0.26 0.99 -0.75 4.18 4.70 2kbnA19 ILE 47 HB 0.03 0.03 0.12 -0.04 1.89 2.03 2kbnA19 ILE 47 HG12 0.02 -0.05 0.10 -0.04 1.49 1.51 2kbnA19 ILE 47 HG13 0.02 0.01 -0.07 -0.04 1.21 1.13 2kbnA19 ILE 47 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.80 2kbnA19 ILE 47 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 2kbnA19 ILE 48 H 0.05 0.37 0.29 -0.55 8.25 8.41 2kbnA19 ILE 48 HA 0.03 0.15 0.75 -0.75 4.18 4.35 2kbnA19 ILE 48 HB 0.04 0.07 -0.22 -0.04 1.89 1.74 2kbnA19 ILE 48 HG12 0.06 0.12 -0.07 -0.04 1.49 1.56 2kbnA19 ILE 48 HG13 0.07 0.16 0.18 -0.04 1.21 1.57 2kbnA19 ILE 48 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 2kbnA19 ILE 48 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.70 2kbnA19 LYS 49 H -0.03 0.25 0.26 -0.55 8.42 8.34 2kbnA19 LYS 49 HA -0.02 0.18 0.86 -0.75 4.32 4.58 2kbnA19 LYS 49 HB2 -0.34 -0.01 0.09 -0.04 1.87 1.57 2kbnA19 LYS 49 HB3 -0.36 0.04 0.07 -0.04 1.79 1.50 2kbnA19 LYS 49 HG2 -0.20 0.04 -0.02 -0.04 1.46 1.24 2kbnA19 LYS 49 HG3 -0.19 -0.04 0.00 -0.04 1.46 1.19 2kbnA19 LYS 49 HD2 -1.16 -0.04 -0.09 -0.04 1.69 0.36 2kbnA19 LYS 49 HD3 -0.74 0.01 -0.06 -0.04 1.68 0.85 2kbnA19 LYS 49 HE2 -0.16 0.01 -0.09 -0.04 2.99 2.72 2kbnA19 LYS 49 HE3 -0.17 0.01 -0.08 -0.04 2.99 2.71 2kbnA19 PHE 50 H -0.25 0.64 0.43 -0.55 8.34 8.61 2kbnA19 PHE 50 HA -0.03 0.18 0.90 -0.75 4.62 4.91 2kbnA19 PHE 50 HB2 -0.02 0.07 0.03 -0.04 3.15 3.19 2kbnA19 PHE 50 HB3 -0.02 -0.02 -0.24 -0.04 3.06 2.73 2kbnA19 PHE 50 HD2 -0.03 0.00 -0.36 -0.04 7.28 6.85 2kbnA19 PHE 50 HE2 -0.03 0.03 -0.28 -0.04 7.38 7.05 2kbnA19 PHE 50 HZ -0.04 0.01 -0.21 -0.04 7.32 7.05 2kbnA19 THR 51 H 0.10 0.52 0.32 -0.55 8.28 8.68 2kbnA19 THR 51 HA -0.32 0.23 1.03 -0.75 4.39 4.57 2kbnA19 THR 51 HB -0.07 -0.04 0.07 -0.04 4.32 4.23 2kbnA19 THR 51 HG23 -0.65 0.01 -0.11 -0.04 1.22 0.43 2kbnA19 ILE 52 H -0.18 0.53 0.31 -0.55 8.25 8.36 2kbnA19 ILE 52 HA 0.10 0.14 1.01 -0.75 4.18 4.68 2kbnA19 ILE 52 HB 0.00 -0.11 0.17 -0.04 1.89 1.92 2kbnA19 ILE 52 HG12 0.13 0.03 -0.10 -0.04 1.49 1.52 2kbnA19 ILE 52 HG13 0.30 -0.06 -0.24 -0.04 1.21 1.17 2kbnA19 ILE 52 HG23 0.06 0.02 -0.15 -0.04 0.93 0.82 2kbnA19 ILE 52 HD13 0.10 0.02 -0.12 -0.04 0.88 0.84 2kbnA19 TRP 53 H 0.33 0.50 0.34 -0.55 7.97 8.58 2kbnA19 TRP 53 HA 0.02 0.13 0.86 -0.75 4.62 4.87 2kbnA19 TRP 53 HB2 0.03 0.04 0.29 -0.04 3.23 3.55 2kbnA19 TRP 53 HB3 0.03 -0.04 0.17 -0.04 3.23 3.35 2kbnA19 TRP 53 HD1 0.02 0.24 0.08 -0.04 7.22 7.53 2kbnA19 TRP 53 HE1 0.00 -0.02 -0.05 -0.04 10.20 10.09 2kbnA19 TRP 53 HE3 0.02 0.04 0.18 -0.04 7.59 7.79 2kbnA19 TRP 53 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 2kbnA19 TRP 53 HZ3 0.02 -0.04 0.03 -0.04 7.13 7.10 2kbnA19 TRP 53 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.10 2kbnA19 LYS 54 H 0.20 0.30 0.10 -0.55 8.42 8.47 2kbnA19 LYS 54 HA 0.09 0.09 0.38 -0.75 4.32 4.13 2kbnA19 LYS 54 HB2 0.12 0.08 0.04 -0.04 1.87 2.07 2kbnA19 LYS 54 HB3 0.07 0.03 0.09 -0.04 1.79 1.95 2kbnA19 LYS 54 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.43 2kbnA19 LYS 54 HG3 0.05 -0.09 -0.16 -0.04 1.46 1.21 2kbnA19 LYS 54 HD2 0.06 0.26 0.00 -0.04 1.69 1.97 2kbnA19 LYS 54 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 2kbnA19 LYS 54 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.86 2kbnA19 LYS 54 HE3 0.02 0.24 -0.21 -0.04 2.99 3.00 2kbnA19 ASN 55 H 0.26 -0.02 -0.64 -0.55 8.53 7.59 2kbnA19 ASN 55 HA 0.09 0.13 0.40 -0.75 4.76 4.62 2kbnA19 ASN 55 HB2 0.13 -0.06 0.12 -0.04 2.88 3.03 2kbnA19 ASN 55 HB3 0.05 0.02 0.04 -0.04 2.79 2.86 2kbnA19 ASN 55 HD21 -0.12 -0.01 0.05 -0.04 7.03 6.91 2kbnA19 ASN 55 HD22 -0.04 0.04 0.04 -0.04 7.74 7.73 2kbnA19 ALA 56 H 0.15 0.27 -0.18 -0.55 8.40 8.09 2kbnA19 ALA 56 HA 0.07 0.03 0.39 -0.75 4.34 4.08 2kbnA19 ALA 56 HB3 0.09 -0.02 -0.18 -0.04 1.41 1.27 2kbnA19 GLU 57 H 0.08 0.12 -0.84 -0.55 8.60 7.41 2kbnA19 GLU 57 HA 0.05 0.00 0.25 -0.75 4.29 3.84 2kbnA19 GLU 57 HB2 0.04 0.10 -0.18 -0.04 2.09 2.00 2kbnA19 GLU 57 HB3 0.03 -0.07 0.15 -0.04 1.99 2.06 2kbnA19 GLU 57 HG2 0.05 0.16 -0.13 -0.04 2.34 2.38 2kbnA19 GLU 57 HG3 0.04 -0.08 -0.02 -0.04 2.34 2.23 2kbnA19 LEU 58 H 0.05 -0.04 -0.36 -0.55 8.37 7.47 2kbnA19 LEU 58 HA 0.02 0.20 0.69 -0.75 4.35 4.51 2kbnA19 LEU 58 HB2 0.03 -0.13 -0.10 -0.04 1.64 1.39 2kbnA19 LEU 58 HB3 -0.00 0.07 -0.09 -0.04 1.64 1.57 2kbnA19 LEU 58 HG 0.04 0.20 -0.32 -0.04 1.64 1.52 2kbnA19 LEU 58 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.71 2kbnA19 LEU 58 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2kbnA19 PRO 59 HA -0.00 0.04 0.34 -0.51 4.44 4.31 2kbnA19 PRO 59 HB2 -0.01 0.10 -0.04 -0.04 2.28 2.29 2kbnA19 PRO 59 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2kbnA19 PRO 59 HG2 -0.02 0.01 -0.05 -0.04 2.03 1.94 2kbnA19 PRO 59 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2kbnA19 PRO 59 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 2kbnA19 PRO 59 HD3 0.01 0.21 0.18 -0.04 3.65 4.00 2kbnA19 LEU 60 H -0.01 0.07 0.08 -0.55 8.37 7.97 2kbnA19 LEU 60 HA -0.03 -0.00 0.35 -0.75 4.35 3.92 2kbnA19 LEU 60 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 2kbnA19 LEU 60 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 2kbnA19 LEU 60 HG -0.01 -0.04 0.07 -0.04 1.64 1.63 2kbnA19 LEU 60 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2kbnA19 LEU 60 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.78 2kbnA19 LEU 61 H -0.08 0.04 0.06 -0.55 8.37 7.85 2kbnA19 LEU 61 HA -0.30 0.10 0.39 -0.75 4.35 3.79 2kbnA19 LEU 61 HB2 -0.16 -0.06 -0.03 -0.04 1.64 1.35 2kbnA19 LEU 61 HB3 -0.42 0.05 -0.15 -0.04 1.64 1.08 2kbnA19 LEU 61 HG -0.91 0.02 -0.11 -0.04 1.64 0.61 2kbnA19 LEU 61 HD13 -0.17 0.03 -0.14 -0.04 0.93 0.61 2kbnA19 LEU 61 HD23 -0.41 -0.01 -0.14 -0.04 0.89 0.28 2kbnA19 GLU 62 H 0.20 0.12 0.04 -0.55 8.60 8.41 2kbnA19 GLU 62 HA 0.04 0.07 0.52 -0.75 4.29 4.17 2kbnA19 GLU 62 HB2 0.14 0.01 0.04 -0.04 2.09 2.24 2kbnA19 GLU 62 HB3 0.19 -0.04 0.05 -0.04 1.99 2.15 2kbnA19 GLU 62 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.23 2kbnA19 GLU 62 HG3 0.03 0.19 -0.27 -0.04 2.34 2.25 2kbnA19 GLN 63 H -0.00 0.14 0.13 -0.55 8.47 8.19 2kbnA19 GLN 63 HA 0.01 0.00 0.36 -0.75 4.36 3.98 2kbnA19 GLN 63 HB2 -0.09 -0.01 0.10 -0.04 2.15 2.11 2kbnA19 GLN 63 HB3 -0.07 -0.00 0.12 -0.04 2.02 2.03 2kbnA19 GLN 63 HG2 -0.07 0.07 -0.20 -0.04 2.40 2.16 2kbnA19 GLN 63 HG3 -0.07 -0.02 -0.07 -0.04 2.39 2.19 2kbnA19 GLN 63 HE21 -0.12 0.15 0.08 -0.04 6.97 7.05 2kbnA19 GLN 63 HE22 -0.26 -0.02 0.09 -0.04 7.69 7.46 2kbnA19 GLY 64 H 0.01 0.43 0.28 -0.55 8.43 8.60 2kbnA19 GLY 64 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 2kbnA19 GLY 64 HA3 -0.02 0.09 0.61 -0.51 4.01 4.18 2kbnA19 GLU 65 H 0.03 0.15 0.10 -0.55 8.60 8.33 2kbnA19 GLU 65 HA -0.10 0.14 0.82 -0.75 4.29 4.39 2kbnA19 GLU 65 HB2 -0.03 0.12 -0.02 -0.04 2.09 2.12 2kbnA19 GLU 65 HB3 -0.33 0.01 0.05 -0.04 1.99 1.68 2kbnA19 GLU 65 HG2 -0.02 0.06 -0.82 -0.04 2.34 1.52 2kbnA19 GLU 65 HG3 -0.03 -0.08 -0.16 -0.04 2.34 2.03 2kbnA19 SER 66 H -0.21 0.19 0.17 -0.55 8.46 8.07 2kbnA19 SER 66 HA -0.10 0.12 0.80 -0.75 4.49 4.55 2kbnA19 SER 66 HB2 -0.15 0.05 0.06 -0.04 3.95 3.88 2kbnA19 SER 66 HB3 -0.10 0.05 -0.00 -0.04 3.93 3.83 2kbnA19 TYR 67 H -0.01 0.59 0.44 -0.55 8.29 8.76 2kbnA19 TYR 67 HA -0.04 0.22 0.90 -0.75 4.56 4.88 2kbnA19 TYR 67 HB2 -0.11 -0.03 -0.02 -0.04 3.06 2.86 2kbnA19 TYR 67 HB3 -0.08 0.00 -0.11 -0.04 2.98 2.75 2kbnA19 TYR 67 HD2 -0.06 0.01 -0.21 -0.04 7.15 6.85 2kbnA19 TYR 67 HE2 -0.03 0.13 -0.07 -0.04 6.85 6.83 2kbnA19 LEU 68 H 0.13 0.42 0.27 -0.55 8.37 8.65 2kbnA19 LEU 68 HA 0.03 0.14 1.00 -0.75 4.35 4.76 2kbnA19 LEU 68 HB2 0.01 -0.00 -0.02 -0.04 1.64 1.59 2kbnA19 LEU 68 HB3 0.04 -0.02 0.17 -0.04 1.64 1.78 2kbnA19 LEU 68 HG 0.03 -0.01 -0.42 -0.04 1.64 1.20 2kbnA19 LEU 68 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2kbnA19 LEU 68 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2kbnA19 LEU 69 H 0.01 0.65 0.29 -0.55 8.37 8.77 2kbnA19 LEU 69 HA 0.02 0.31 0.96 -0.75 4.35 4.88 2kbnA19 LEU 69 HB2 -0.00 -0.09 0.20 -0.04 1.64 1.71 2kbnA19 LEU 69 HB3 0.01 0.02 0.01 -0.04 1.64 1.63 2kbnA19 LEU 69 HG -0.03 0.06 -0.11 -0.04 1.64 1.51 2kbnA19 LEU 69 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2kbnA19 LEU 69 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.59 2kbnA19 ARG 70 H 0.04 0.47 0.33 -0.55 8.46 8.75 2kbnA19 ARG 70 HA 0.05 0.08 0.91 -0.75 4.34 4.63 2kbnA19 ARG 70 HB2 0.04 0.01 0.06 -0.04 1.90 1.98 2kbnA19 ARG 70 HB3 0.05 0.01 0.01 -0.04 1.80 1.82 2kbnA19 ARG 70 HG2 0.03 -0.01 -0.13 -0.04 1.67 1.53 2kbnA19 ARG 70 HG3 0.03 -0.03 -0.59 -0.04 1.67 1.04 2kbnA19 ARG 70 HD2 0.02 -0.01 -0.15 -0.04 3.22 3.05 2kbnA19 ARG 70 HD3 0.03 0.01 -0.14 -0.04 3.22 3.08 2kbnA19 SER 71 H 0.10 0.11 0.05 -0.55 8.46 8.17 2kbnA19 SER 71 HA 0.23 0.01 0.32 -0.75 4.49 4.30 2kbnA19 SER 71 HB2 0.17 0.01 0.12 -0.04 3.95 4.21 2kbnA19 SER 71 HB3 0.09 -0.05 0.02 -0.04 3.93 3.95 2kbnA19 VAL 72 H 0.15 0.36 0.08 -0.55 8.24 8.29 2kbnA19 VAL 72 HA 0.07 0.19 0.92 -0.75 4.13 4.56 2kbnA19 VAL 72 HB -0.03 0.06 0.00 -0.04 2.12 2.11 2kbnA19 VAL 72 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 2kbnA19 VAL 72 HG23 0.00 -0.03 -0.17 -0.04 0.95 0.72 2kbnA19 VAL 73 H -0.32 0.38 0.26 -0.55 8.24 8.01 2kbnA19 VAL 73 HA -1.17 0.23 0.82 -0.75 4.13 3.25 2kbnA19 VAL 73 HB -2.27 0.04 -0.08 -0.04 2.12 -0.24 2kbnA19 VAL 73 HG13 -0.30 0.02 0.00 -0.04 0.97 0.65 2kbnA19 VAL 73 HG23 -0.84 0.02 -0.18 -0.04 0.95 -0.09 2kbnA19 VAL 74 H -0.41 0.39 0.12 -0.55 8.24 7.80 2kbnA19 VAL 74 HA -0.08 0.08 0.81 -0.75 4.13 4.19 2kbnA19 VAL 74 HB -0.12 -0.30 0.36 -0.04 2.12 2.01 2kbnA19 VAL 74 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 2kbnA19 VAL 74 HG23 -0.10 0.03 -0.03 -0.04 0.95 0.81 2kbnA19 GLY 75 H 0.01 0.28 0.39 -0.55 8.43 8.56 2kbnA19 GLY 75 HA2 0.02 0.08 0.62 -0.51 4.01 4.22 2kbnA19 GLY 75 HA3 0.07 0.00 0.29 -0.51 4.01 3.86 2kbnA19 GLU 76 H 0.08 0.14 0.16 -0.55 8.60 8.44 2kbnA19 GLU 76 HA 0.15 0.17 0.95 -0.75 4.29 4.80 2kbnA19 GLU 76 HB2 -0.02 0.10 0.04 -0.04 2.09 2.17 2kbnA19 GLU 76 HB3 0.10 -0.01 0.04 -0.04 1.99 2.08 2kbnA19 GLU 76 HG2 0.05 -0.08 0.17 -0.04 2.34 2.44 2kbnA19 GLU 76 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.23 2kbnA19 TYR 77 H -0.03 0.50 0.21 -0.55 8.29 8.42 2kbnA19 TYR 77 HA -0.05 0.17 0.76 -0.75 4.56 4.69 2kbnA19 TYR 77 HB2 -0.03 0.02 -0.37 -0.04 3.06 2.64 2kbnA19 TYR 77 HB3 -0.10 -0.10 -0.41 -0.04 2.98 2.33 2kbnA19 TYR 77 HD2 -0.06 -0.02 -0.21 -0.04 7.15 6.82 2kbnA19 TYR 77 HE2 -0.07 0.03 -0.13 -0.04 6.85 6.65 2kbnA19 ASN 78 H -0.87 0.17 0.03 -0.55 8.53 7.31 2kbnA19 ASN 78 HA -0.28 0.11 0.39 -0.75 4.76 4.23 2kbnA19 ASN 78 HB2 -0.30 0.01 0.11 -0.04 2.88 2.66 2kbnA19 ASN 78 HB3 -0.57 -0.01 0.18 -0.04 2.79 2.35 2kbnA19 ASN 78 HD21 -0.15 -0.00 0.00 -0.04 7.03 6.84 2kbnA19 ASN 78 HD22 -0.12 0.01 -0.01 -0.04 7.74 7.58 2kbnA19 ASP 79 H -0.24 0.80 0.18 -0.55 8.40 8.60 2kbnA19 ASP 79 HA -0.10 0.02 0.32 -0.75 4.63 4.12 2kbnA19 ASP 79 HB2 -0.07 0.13 0.32 -0.04 2.71 3.05 2kbnA19 ASP 79 HB3 0.03 -0.14 -0.47 -0.04 2.70 2.08 2kbnA19 ARG 80 H -0.02 0.12 -0.09 -0.55 8.46 7.92 2kbnA19 ARG 80 HA -0.28 0.15 0.49 -0.75 4.34 3.95 2kbnA19 ARG 80 HB2 0.05 0.12 -0.30 -0.04 1.90 1.72 2kbnA19 ARG 80 HB3 0.08 -0.03 0.11 -0.04 1.80 1.92 2kbnA19 ARG 80 HG2 0.20 0.01 0.18 -0.04 1.67 2.01 2kbnA19 ARG 80 HG3 0.07 0.08 0.16 -0.04 1.67 1.94 2kbnA19 ARG 80 HD2 0.09 -0.01 0.13 -0.04 3.22 3.38 2kbnA19 ARG 80 HD3 0.12 0.06 0.09 -0.04 3.22 3.45 2kbnA19 PHE 81 H 0.11 0.23 0.21 -0.55 8.34 8.35 2kbnA19 PHE 81 HA 0.08 0.03 0.98 -0.75 4.62 4.96 2kbnA19 PHE 81 HB2 0.02 0.01 0.05 -0.04 3.15 3.20 2kbnA19 PHE 81 HB3 0.02 0.07 0.03 -0.04 3.06 3.14 2kbnA19 PHE 81 HD2 0.02 0.04 -0.02 -0.04 7.28 7.28 2kbnA19 PHE 81 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2kbnA19 PHE 81 HZ 0.01 0.02 -0.09 -0.04 7.32 7.22 2kbnA19 GLN 82 H 0.21 0.53 0.14 -0.55 8.47 8.81 2kbnA19 GLN 82 HA 0.06 0.20 0.79 -0.75 4.36 4.66 2kbnA19 GLN 82 HB2 -0.00 0.09 -0.22 -0.04 2.15 1.98 2kbnA19 GLN 82 HB3 -0.07 -0.07 -0.29 -0.04 2.02 1.54 2kbnA19 GLN 82 HG2 0.15 -0.08 -0.53 -0.04 2.40 1.90 2kbnA19 GLN 82 HG3 0.10 -0.05 -0.45 -0.04 2.39 1.95 2kbnA19 GLN 82 HE21 -0.06 0.03 -0.35 -0.04 6.97 6.55 2kbnA19 GLN 82 HE22 0.00 -0.00 -0.20 -0.04 7.69 7.45 2kbnA19 VAL 83 H 0.09 0.54 0.31 -0.55 8.24 8.63 2kbnA19 VAL 83 HA 0.01 0.12 1.03 -0.75 4.13 4.54 2kbnA19 VAL 83 HB 0.02 0.04 -0.12 -0.04 2.12 2.02 2kbnA19 VAL 83 HG13 0.00 0.00 -0.22 -0.04 0.97 0.72 2kbnA19 VAL 83 HG23 0.09 -0.02 0.01 -0.04 0.95 0.99 2kbnA19 GLN 84 H -0.00 0.65 0.38 -0.55 8.47 8.95 2kbnA19 GLN 84 HA 0.20 0.18 1.02 -0.75 4.36 5.00 2kbnA19 GLN 84 HB2 0.05 0.03 0.16 -0.04 2.15 2.35 2kbnA19 GLN 84 HB3 0.39 0.03 0.01 -0.04 2.02 2.41 2kbnA19 GLN 84 HG2 0.30 0.03 -0.07 -0.04 2.40 2.62 2kbnA19 GLN 84 HG3 0.13 -0.10 -0.20 -0.04 2.39 2.19 2kbnA19 GLN 84 HE21 0.19 -0.00 -0.09 -0.04 6.97 7.03 2kbnA19 GLN 84 HE22 0.17 0.02 -0.01 -0.04 7.69 7.82 2kbnA19 VAL 85 H 0.23 0.55 0.38 -0.55 8.24 8.85 2kbnA19 VAL 85 HA 0.10 0.15 0.87 -0.75 4.13 4.49 2kbnA19 VAL 85 HB 0.15 -0.10 0.20 -0.04 2.12 2.33 2kbnA19 VAL 85 HG13 0.08 0.01 -0.12 -0.04 0.97 0.89 2kbnA19 VAL 85 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 2kbnA19 ASN 86 H 0.13 0.33 0.29 -0.55 8.53 8.72 2kbnA19 ASN 86 HA 0.16 0.01 0.79 -0.75 4.76 4.97 2kbnA19 ASN 86 HB2 0.11 0.15 0.02 -0.04 2.88 3.12 2kbnA19 ASN 86 HB3 0.02 -0.10 0.15 -0.04 2.79 2.82 2kbnA19 ASN 86 HD21 0.03 0.07 -0.10 -0.04 7.03 6.99 2kbnA19 ASN 86 HD22 0.01 -0.03 -0.28 -0.04 7.74 7.39 2kbnA19 LYS 87 H 0.08 0.03 0.07 -0.55 8.42 8.04 2kbnA19 LYS 87 HA 0.06 0.11 0.37 -0.75 4.32 4.11 2kbnA19 LYS 87 HB2 0.05 0.03 0.04 -0.04 1.87 1.95 2kbnA19 LYS 87 HB3 0.05 -0.01 0.01 -0.04 1.79 1.79 2kbnA19 LYS 87 HG2 0.03 0.02 0.03 -0.04 1.46 1.51 2kbnA19 LYS 87 HG3 0.04 0.07 0.13 -0.04 1.46 1.65 2kbnA19 LYS 87 HD2 0.03 0.05 0.02 -0.04 1.69 1.74 2kbnA19 LYS 87 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2kbnA19 LYS 87 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2kbnA19 LYS 87 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2kbnA19 ASN 88 H 0.05 0.15 0.17 -0.55 8.53 8.35 2kbnA19 ASN 88 HA 0.04 -0.03 0.40 -0.75 4.76 4.41 2kbnA19 ASN 88 HB2 0.04 -0.13 -0.34 -0.04 2.88 2.41 2kbnA19 ASN 88 HB3 0.10 0.20 0.25 -0.04 2.79 3.30 2kbnA19 ASN 88 HD21 0.04 0.08 -0.01 -0.04 7.03 7.10 2kbnA19 ASN 88 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.64 2kbnA19 SER 89 H 0.10 0.34 -0.92 -0.55 8.46 7.42 2kbnA19 SER 89 HA 0.10 0.26 0.62 -0.75 4.49 4.72 2kbnA19 SER 89 HB2 0.08 -0.10 0.11 -0.04 3.95 4.00 2kbnA19 SER 89 HB3 0.12 0.02 0.27 -0.04 3.93 4.30 2kbnA19 SER 90 H 0.06 0.31 0.31 -0.55 8.46 8.59 2kbnA19 SER 90 HA 0.03 0.16 0.83 -0.75 4.49 4.76 2kbnA19 SER 90 HB2 0.04 -0.08 0.02 -0.04 3.95 3.89 2kbnA19 SER 90 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.90 2kbnA19 ILE 91 H 0.03 0.23 0.14 -0.55 8.25 8.09 2kbnA19 ILE 91 HA 0.04 0.38 0.99 -0.75 4.18 4.83 2kbnA19 ILE 91 HB -0.01 0.00 0.04 -0.04 1.89 1.88 2kbnA19 ILE 91 HG12 -0.04 0.02 -0.15 -0.04 1.49 1.28 2kbnA19 ILE 91 HG13 -0.00 -0.08 -0.58 -0.04 1.21 0.51 2kbnA19 ILE 91 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 2kbnA19 ILE 91 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.59 2kbnA19 GLU 92 H 0.10 0.37 0.25 -0.55 8.60 8.77 2kbnA19 GLU 92 HA 0.07 0.16 0.93 -0.75 4.29 4.70 2kbnA19 GLU 92 HB2 0.04 0.02 -0.12 -0.04 2.09 1.99 2kbnA19 GLU 92 HB3 0.04 -0.05 0.06 -0.04 1.99 1.99 2kbnA19 GLU 92 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.22 2kbnA19 GLU 92 HG3 0.02 0.14 -0.21 -0.04 2.34 2.24 2kbnA19 LYS 93 H 0.07 0.16 0.13 -0.55 8.42 8.22 2kbnA19 LYS 93 HA -0.26 0.16 0.67 -0.75 4.32 4.13 2kbnA19 LYS 93 HB2 0.12 -0.01 0.07 -0.04 1.87 2.02 2kbnA19 LYS 93 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 2kbnA19 LYS 93 HG2 -0.17 0.06 -0.30 -0.04 1.46 1.01 2kbnA19 LYS 93 HG3 -0.46 0.05 0.05 -0.04 1.46 1.06 2kbnA19 LYS 93 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 2kbnA19 LYS 93 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 2kbnA19 LYS 93 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.87 2kbnA19 LYS 93 HE3 -0.09 0.04 -0.07 -0.04 2.99 2.83 2kbnA19 LEU 94 H -0.28 0.46 0.20 -0.55 8.37 8.20 2kbnA19 LEU 94 HA -0.07 0.11 0.72 -0.75 4.35 4.36 2kbnA19 LEU 94 HB2 -0.13 0.00 -0.03 -0.04 1.64 1.43 2kbnA19 LEU 94 HB3 -0.07 -0.04 -0.09 -0.04 1.64 1.39 2kbnA19 LEU 94 HG -0.05 0.00 -0.13 -0.04 1.64 1.42 2kbnA19 LEU 94 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.82 2kbnA19 LEU 94 HD23 -0.04 0.02 -0.38 -0.04 0.89 0.44 2kbnA19 SER 95 H -0.05 0.18 0.13 -0.55 8.46 8.17 2kbnA19 SER 95 HA -0.06 0.14 0.54 -0.75 4.49 4.36 2kbnA19 SER 95 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 2kbnA19 SER 95 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 2kbnA19 GLU 96 H -0.06 -0.03 -0.42 -0.55 8.60 7.54 2kbnA19 GLU 96 HA -0.03 0.23 0.85 -0.75 4.29 4.58 2kbnA19 GLU 96 HB2 -0.03 -0.03 -0.05 -0.04 2.09 1.94 2kbnA19 GLU 96 HB3 -0.03 -0.06 0.13 -0.04 1.99 1.99 2kbnA19 GLU 96 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 2kbnA19 GLU 96 HG3 -0.03 0.15 -0.15 -0.04 2.34 2.27 2kbnA19 PRO 97 HA -0.07 -0.07 0.33 -0.51 4.44 4.13 2kbnA19 PRO 97 HB2 -0.03 0.01 -0.09 -0.04 2.28 2.12 2kbnA19 PRO 97 HB3 -0.05 0.03 0.04 -0.04 2.02 2.00 2kbnA19 PRO 97 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 2kbnA19 PRO 97 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 2kbnA19 PRO 97 HD2 -0.03 0.08 0.15 -0.04 3.68 3.84 2kbnA19 PRO 97 HD3 -0.05 0.32 -0.26 -0.04 3.65 3.62 2kbnA19 ILE 98 H -0.04 0.07 0.10 -0.55 8.25 7.83 2kbnA19 ILE 98 HA -0.02 0.15 0.72 -0.75 4.18 4.27 2kbnA19 ILE 98 HB -0.02 -0.04 0.08 -0.04 1.89 1.86 2kbnA19 ILE 98 HG12 -0.02 0.06 -0.05 -0.04 1.49 1.44 2kbnA19 ILE 98 HG13 -0.04 0.02 -0.07 -0.04 1.21 1.08 2kbnA19 ILE 98 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2kbnA19 ILE 98 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 2kbnA19 GLU 99 H -0.01 0.18 0.10 -0.55 8.60 8.33 2kbnA19 GLU 99 HA -0.01 0.12 0.62 -0.75 4.29 4.26 2kbnA19 GLU 99 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2kbnA19 GLU 99 HB3 -0.00 -0.07 -0.10 -0.04 1.99 1.77 2kbnA19 GLU 99 HG2 -0.01 0.06 -0.13 -0.04 2.34 2.21 2kbnA19 GLU 99 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.26 2kbnA19 VAL 100 H -0.01 0.23 0.11 -0.55 8.24 8.02 2kbnA19 VAL 100 HA -0.00 0.14 0.63 -0.75 4.13 4.14 2kbnA19 VAL 100 HB -0.00 0.04 0.03 -0.04 2.12 2.15 2kbnA19 VAL 100 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.60 2kbnA19 VAL 100 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 2kbnA19 GLY 101 H -0.00 0.01 -0.23 -0.55 8.43 7.67 2kbnA19 GLY 101 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 2kbnA19 GLY 101 HA3 0.00 0.15 0.40 -0.51 4.01 4.05 2kbnA19 LEU 102 H 0.01 0.18 0.08 -0.55 8.37 8.09 2kbnA19 LEU 102 HA 0.03 0.17 0.58 -0.75 4.35 4.39 2kbnA19 LEU 102 HB2 0.01 0.00 0.02 -0.04 1.64 1.63 2kbnA19 LEU 102 HB3 0.02 0.04 0.10 -0.04 1.64 1.75 2kbnA19 LEU 102 HG 0.01 -0.08 -0.05 -0.04 1.64 1.47 2kbnA19 LEU 102 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2kbnA19 LEU 102 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2kbnA19 GLU 103 H 0.03 -0.02 -0.27 -0.55 8.60 7.79 2kbnA19 GLU 103 HA 0.05 0.06 0.55 -0.75 4.29 4.19 2kbnA19 GLU 103 HB2 0.01 -0.00 0.13 -0.04 2.09 2.18 2kbnA19 GLU 103 HB3 -0.02 0.04 0.00 -0.04 1.99 1.97 2kbnA19 GLU 103 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 2kbnA19 GLU 103 HG3 0.00 -0.11 -0.02 -0.04 2.34 2.17 2kbnA19 HIS 104 H 0.12 0.19 0.03 -0.55 8.41 8.20 2kbnA19 HIS 104 HA 0.05 0.07 0.37 -0.75 4.63 4.36 2kbnA19 HIS 104 HB2 0.03 0.17 -0.19 -0.04 3.26 3.23 2kbnA19 HIS 104 HB3 0.05 -0.00 -0.08 -0.04 3.20 3.12 2kbnA19 HIS 104 HD2 0.03 0.02 -0.02 -0.04 6.97 6.96 2kbnA19 HIS 104 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 2kbnA19 HIS 105 H 0.06 0.23 -0.01 -0.55 8.41 8.15 2kbnA19 HIS 105 HA -0.15 0.10 0.60 -0.75 4.63 4.42 2kbnA19 HIS 105 HB2 -0.01 0.13 -0.18 -0.04 3.26 3.16 2kbnA19 HIS 105 HB3 0.03 -0.05 -0.00 -0.04 3.20 3.13 2kbnA19 HIS 105 HD2 -0.01 0.07 0.07 -0.04 6.97 7.05 2kbnA19 HIS 105 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2kbnA19 HIS 106 H -0.54 0.14 0.07 -0.55 8.41 7.54 2kbnA19 HIS 106 HA -0.17 0.04 0.30 -0.75 4.63 4.04 2kbnA19 HIS 106 HB2 -0.23 0.02 0.01 -0.04 3.26 3.02 2kbnA19 HIS 106 HB3 0.07 0.05 -0.04 -0.04 3.20 3.24 2kbnA19 HIS 106 HD2 -0.05 0.02 0.00 -0.04 6.97 6.89 2kbnA19 HIS 106 HE1 0.02 0.04 0.05 -0.04 7.75 7.82 2kbnA19 HIS 107 H 0.64 0.04 0.23 -0.55 8.41 8.77 2kbnA19 HIS 107 HA 0.21 -0.03 0.39 -0.75 4.63 4.44 2kbnA19 HIS 107 HB2 0.10 0.01 0.02 -0.04 3.26 3.35 2kbnA19 HIS 107 HB3 0.02 0.09 -0.10 -0.04 3.20 3.17 2kbnA19 HIS 107 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.91 2kbnA19 HIS 107 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.68 2kbnA19 HIS 108 H -0.11 0.04 0.01 -0.55 8.41 7.80 2kbnA19 HIS 108 HA -0.23 0.11 0.64 -0.75 4.63 4.40 2kbnA19 HIS 108 HB2 -0.45 -0.05 -0.02 -0.04 3.26 2.70 2kbnA19 HIS 108 HB3 -0.17 -0.03 0.10 -0.04 3.20 3.06 2kbnA19 HIS 108 HD2 -0.15 -0.01 0.00 -0.04 6.97 6.77 2kbnA19 HIS 108 HE1 -0.32 -0.06 -0.05 -0.04 7.75 7.27 2kbnA19 HIS 109 H -0.40 0.10 0.07 -0.55 8.41 7.65 2kbnA19 HIS 109 HA -0.30 0.12 0.22 -0.75 4.63 3.92 2kbnA19 HIS 109 HB2 -0.16 0.02 0.06 -0.04 3.26 3.13 2kbnA19 HIS 109 HB3 -0.21 0.05 0.07 -0.04 3.20 3.07 2kbnA19 HIS 109 HD2 -0.13 0.01 0.01 -0.04 6.97 6.82 2kbnA19 HIS 109 HE1 -0.08 0.01 0.01 -0.04 7.75 7.64