============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 11 1.040 98.995 5.269 5.399 -99.200 -91.000 TRP6 11 1.020 97.491 3.416 5.180 -99.200 -91.000 PHE 12 1.000 101.574 4.460 1.005 -99.200 -91.000 HIS 16 0.900 101.600 -0.516 -1.619 -99.200 -91.000 HIS 34 0.900 93.166 5.158 5.548 -99.200 -91.000 PHE 44 1.000 99.962 -4.914 0.732 -99.200 -91.000 HIS 46 0.900 109.306 -10.732 1.248 -99.200 -91.000 PHE 49 1.000 108.774 -1.958 6.732 -99.200 -91.000 HIS 71 0.900 113.817 4.533 -5.767 -99.200 -91.000 HIS 74 0.900 119.879 2.477 -8.888 -99.200 -91.000 TYR 89 0.840 84.437 -1.284 4.343 -99.200 -91.000 TYR 94 0.840 91.500 -7.041 -0.749 -99.200 -91.000 TYR 103 0.840 109.796 -1.463 -5.078 -99.200 -91.000 PHE 118 1.000 114.202 4.332 8.812 -99.200 -91.000 HIS 119 0.900 116.676 13.964 6.775 -99.200 -91.000 HIS 124 0.900 101.261 7.236 -2.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hkyA12 MET 0 HA -0.00 -0.10 0.18 -0.75 4.52 3.84 2hkyA12 MET 0 HB2 -0.00 0.01 0.05 -0.04 2.15 2.16 2hkyA12 MET 0 HB3 -0.00 -0.05 0.05 -0.04 2.03 1.98 2hkyA12 MET 0 HG2 -0.01 -0.05 -0.01 -0.04 2.63 2.53 2hkyA12 MET 0 HG3 -0.01 0.10 -0.24 -0.04 2.56 2.37 2hkyA12 MET 0 HE3 -0.00 0.02 -0.07 -0.04 2.10 2.01 2hkyA12 LYS 1 H -0.00 0.01 0.09 -0.55 8.42 7.97 2hkyA12 LYS 1 HA -0.01 0.09 0.51 -0.75 4.32 4.16 2hkyA12 LYS 1 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 2hkyA12 LYS 1 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 2hkyA12 LYS 1 HG2 0.00 0.03 0.13 -0.04 1.46 1.58 2hkyA12 LYS 1 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2hkyA12 LYS 1 HD2 0.00 -0.02 0.09 -0.04 1.69 1.72 2hkyA12 LYS 1 HD3 0.00 0.00 0.07 -0.04 1.68 1.72 2hkyA12 LYS 1 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 2hkyA12 LYS 1 HE3 0.01 0.00 0.02 -0.04 2.99 2.97 2hkyA12 PRO 2 HA -0.02 0.14 0.27 -0.51 4.44 4.31 2hkyA12 PRO 2 HB2 0.01 -0.17 -0.12 -0.04 2.28 1.95 2hkyA12 PRO 2 HB3 -0.03 0.07 0.10 -0.04 2.02 2.11 2hkyA12 PRO 2 HG2 -0.00 -0.04 0.05 -0.04 2.03 2.00 2hkyA12 PRO 2 HG3 -0.04 0.12 0.09 -0.04 2.03 2.16 2hkyA12 PRO 2 HD2 0.00 0.01 0.17 -0.04 3.68 3.82 2hkyA12 PRO 2 HD3 -0.02 0.23 0.22 -0.04 3.65 4.05 2hkyA12 LYS 3 H -0.01 0.22 0.04 -0.55 8.42 8.12 2hkyA12 LYS 3 HA 0.01 -0.06 0.46 -0.75 4.32 3.99 2hkyA12 LYS 3 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 2hkyA12 LYS 3 HB3 0.00 0.25 -0.36 -0.04 1.79 1.64 2hkyA12 LYS 3 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 2hkyA12 LYS 3 HG3 0.01 -0.02 -0.23 -0.04 1.46 1.18 2hkyA12 LYS 3 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2hkyA12 LYS 3 HD3 -0.00 0.06 -0.08 -0.04 1.68 1.61 2hkyA12 LYS 3 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.87 2hkyA12 LYS 3 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2hkyA12 GLY 4 H 0.02 0.12 0.09 -0.55 8.43 8.12 2hkyA12 GLY 4 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 2hkyA12 GLY 4 HA3 0.02 0.22 0.50 -0.51 4.01 4.24 2hkyA12 MET 5 H 0.03 -0.07 -0.54 -0.55 8.47 7.34 2hkyA12 MET 5 HA 0.06 0.18 0.63 -0.75 4.52 4.65 2hkyA12 MET 5 HB2 0.02 -0.08 0.06 -0.04 2.15 2.11 2hkyA12 MET 5 HB3 0.10 0.04 0.11 -0.04 2.03 2.23 2hkyA12 MET 5 HG2 0.04 0.22 -0.29 -0.04 2.63 2.56 2hkyA12 MET 5 HG3 0.01 0.18 -0.46 -0.04 2.56 2.24 2hkyA12 MET 5 HE3 -0.01 0.03 -0.01 -0.04 2.10 2.07 2hkyA12 THR 6 H 0.04 0.13 -0.06 -0.55 8.28 7.84 2hkyA12 THR 6 HA 0.04 0.06 0.37 -0.75 4.39 4.11 2hkyA12 THR 6 HB 0.02 0.10 0.07 -0.04 4.32 4.46 2hkyA12 THR 6 HG23 0.00 -0.08 0.03 -0.04 1.22 1.13 2hkyA12 SER 7 H 0.04 0.06 0.20 -0.55 8.46 8.21 2hkyA12 SER 7 HA 0.17 0.20 0.39 -0.75 4.49 4.49 2hkyA12 SER 7 HB2 -0.01 -0.13 0.07 -0.04 3.95 3.84 2hkyA12 SER 7 HB3 0.01 0.10 -0.03 -0.04 3.93 3.97 2hkyA12 SER 8 H -0.06 -0.02 -0.21 -0.55 8.46 7.62 2hkyA12 SER 8 HA -0.15 0.33 0.46 -0.75 4.49 4.37 2hkyA12 SER 8 HB2 -0.20 -0.24 -0.06 -0.04 3.95 3.41 2hkyA12 SER 8 HB3 -0.28 0.08 -0.03 -0.04 3.93 3.66 2hkyA12 GLN 9 H -0.05 -0.12 -0.66 -0.55 8.47 7.08 2hkyA12 GLN 9 HA -0.19 0.07 0.40 -0.75 4.36 3.88 2hkyA12 GLN 9 HB2 0.02 -0.04 -0.10 -0.04 2.15 2.00 2hkyA12 GLN 9 HB3 0.02 0.19 -0.06 -0.04 2.02 2.12 2hkyA12 GLN 9 HG2 -0.05 -0.10 -0.07 -0.04 2.40 2.13 2hkyA12 GLN 9 HG3 0.02 -0.14 -0.07 -0.04 2.39 2.15 2hkyA12 GLN 9 HE21 -0.01 -0.10 -0.05 -0.04 6.97 6.76 2hkyA12 GLN 9 HE22 0.07 0.08 -0.02 -0.04 7.69 7.78 2hkyA12 TRP 10 H 0.17 0.77 -0.18 -0.55 7.97 8.19 2hkyA12 TRP 10 HA -0.10 0.04 0.41 -0.75 4.62 4.22 2hkyA12 TRP 10 HB2 -0.10 -0.01 0.11 -0.04 3.23 3.19 2hkyA12 TRP 10 HB3 -0.04 0.13 0.14 -0.04 3.23 3.42 2hkyA12 TRP 10 HD1 0.07 -0.04 -0.02 -0.04 7.22 7.20 2hkyA12 TRP 10 HE1 -0.04 -0.01 -0.05 -0.04 10.20 10.05 2hkyA12 TRP 10 HE3 -0.17 -0.03 0.12 -0.04 7.59 7.47 2hkyA12 TRP 10 HZ2 -0.20 0.02 -0.01 -0.04 7.44 7.21 2hkyA12 TRP 10 HZ3 -0.11 0.03 -0.16 -0.04 7.13 6.85 2hkyA12 TRP 10 HH2 -0.02 -0.01 0.03 -0.04 7.19 7.15 2hkyA12 PHE 11 H -0.14 0.38 -0.43 -0.55 8.34 7.59 2hkyA12 PHE 11 HA -1.25 0.07 0.53 -0.75 4.62 3.22 2hkyA12 PHE 11 HB2 -0.43 0.02 0.19 -0.04 3.15 2.89 2hkyA12 PHE 11 HB3 -0.46 0.01 0.11 -0.04 3.06 2.67 2hkyA12 PHE 11 HD2 -0.58 -0.05 0.02 -0.04 7.28 6.63 2hkyA12 PHE 11 HE2 -0.52 -0.01 0.04 -0.04 7.38 6.85 2hkyA12 PHE 11 HZ -1.09 0.04 0.02 -0.04 7.32 6.25 2hkyA12 LYS 12 H -0.30 0.41 -0.41 -0.55 8.42 7.56 2hkyA12 LYS 12 HA -0.29 0.09 0.65 -0.75 4.32 4.01 2hkyA12 LYS 12 HB2 -1.17 -0.13 0.14 -0.04 1.87 0.67 2hkyA12 LYS 12 HB3 -0.82 0.15 0.16 -0.04 1.79 1.23 2hkyA12 LYS 12 HG2 -0.37 -0.17 0.10 -0.04 1.46 0.98 2hkyA12 LYS 12 HG3 -0.20 0.31 0.19 -0.04 1.46 1.71 2hkyA12 LYS 12 HD2 -0.03 0.05 -0.49 -0.04 1.69 1.17 2hkyA12 LYS 12 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.50 2hkyA12 LYS 12 HE2 0.08 -0.08 -0.02 -0.04 2.99 2.92 2hkyA12 LYS 12 HE3 0.01 0.05 -0.03 -0.04 2.99 2.99 2hkyA12 ILE 13 H -0.22 0.39 -0.11 -0.55 8.25 7.77 2hkyA12 ILE 13 HA 0.01 0.09 0.64 -0.75 4.18 4.16 2hkyA12 ILE 13 HB 0.11 0.00 0.09 -0.04 1.89 2.05 2hkyA12 ILE 13 HG12 -0.02 0.07 0.27 -0.04 1.49 1.78 2hkyA12 ILE 13 HG13 0.30 0.13 0.08 -0.04 1.21 1.68 2hkyA12 ILE 13 HG23 0.04 -0.01 0.04 -0.04 0.93 0.97 2hkyA12 ILE 13 HD13 0.23 -0.03 -0.00 -0.04 0.88 1.04 2hkyA12 GLN 14 H -0.56 0.07 -0.47 -0.55 8.47 6.96 2hkyA12 GLN 14 HA -0.27 0.18 0.75 -0.75 4.36 4.27 2hkyA12 GLN 14 HB2 -1.14 -0.06 0.10 -0.04 2.15 1.01 2hkyA12 GLN 14 HB3 -2.32 0.29 0.18 -0.04 2.02 0.13 2hkyA12 GLN 14 HG2 -1.38 0.12 -0.22 -0.04 2.40 0.88 2hkyA12 GLN 14 HG3 -0.85 -0.04 -0.02 -0.04 2.39 1.43 2hkyA12 GLN 14 HE21 -0.80 -0.01 0.04 -0.04 6.97 6.16 2hkyA12 GLN 14 HE22 -0.86 -0.03 0.01 -0.04 7.69 6.76 2hkyA12 HIS 15 H -0.33 0.03 -0.39 -0.55 8.41 7.18 2hkyA12 HIS 15 HA -1.55 0.27 0.74 -0.75 4.63 3.33 2hkyA12 HIS 15 HB2 -0.47 0.11 0.00 -0.04 3.26 2.86 2hkyA12 HIS 15 HB3 -0.27 -0.18 0.22 -0.04 3.20 2.92 2hkyA12 HIS 15 HD2 -0.26 -0.21 -0.08 -0.04 6.97 6.37 2hkyA12 HIS 15 HE1 -0.25 -0.17 0.14 -0.04 7.75 7.42 2hkyA12 MET 16 H 0.16 0.30 0.03 -0.55 8.47 8.42 2hkyA12 MET 16 HA 0.20 0.06 1.02 -0.75 4.52 5.04 2hkyA12 MET 16 HB2 0.46 -0.15 0.14 -0.04 2.15 2.55 2hkyA12 MET 16 HB3 0.02 -0.07 0.36 -0.04 2.03 2.30 2hkyA12 MET 16 HG2 0.12 -0.05 -0.02 -0.04 2.63 2.65 2hkyA12 MET 16 HG3 0.14 -0.01 0.26 -0.04 2.56 2.91 2hkyA12 MET 16 HE3 0.16 0.03 -0.24 -0.04 2.10 2.00 2hkyA12 GLN 17 H 0.12 0.46 0.39 -0.55 8.47 8.89 2hkyA12 GLN 17 HA -0.11 0.12 0.79 -0.75 4.36 4.40 2hkyA12 GLN 17 HB2 0.06 -0.11 -0.38 -0.04 2.15 1.68 2hkyA12 GLN 17 HB3 -0.12 0.05 -0.42 -0.04 2.02 1.49 2hkyA12 GLN 17 HG2 -0.24 -0.05 0.03 -0.04 2.40 2.10 2hkyA12 GLN 17 HG3 -0.11 -0.05 -0.14 -0.04 2.39 2.06 2hkyA12 GLN 17 HE21 -0.09 -0.05 -0.11 -0.04 6.97 6.68 2hkyA12 GLN 17 HE22 0.22 0.06 -0.15 -0.04 7.69 7.79 2hkyA12 PRO 18 HA -0.21 0.04 0.28 -0.51 4.44 4.05 2hkyA12 PRO 18 HB2 -0.03 0.07 -0.11 -0.04 2.28 2.18 2hkyA12 PRO 18 HB3 -0.05 0.01 0.03 -0.04 2.02 1.96 2hkyA12 PRO 18 HG2 -0.11 0.01 0.03 -0.04 2.03 1.91 2hkyA12 PRO 18 HG3 -0.04 -0.03 -0.14 -0.04 2.03 1.79 2hkyA12 PRO 18 HD2 0.16 0.04 0.05 -0.04 3.68 3.90 2hkyA12 PRO 18 HD3 0.08 0.24 0.39 -0.04 3.65 4.31 2hkyA12 SER 19 H -0.07 0.01 -0.99 -0.55 8.46 6.86 2hkyA12 SER 19 HA -0.08 -0.02 0.27 -0.75 4.49 3.91 2hkyA12 SER 19 HB2 -0.02 0.10 0.38 -0.04 3.95 4.38 2hkyA12 SER 19 HB3 -0.01 -0.08 -0.38 -0.04 3.93 3.42 2hkyA12 PRO 20 HA -0.01 0.16 0.49 -0.51 4.44 4.57 2hkyA12 PRO 20 HB2 -0.16 -0.01 -0.09 -0.04 2.28 1.98 2hkyA12 PRO 20 HB3 -0.04 0.24 0.11 -0.04 2.02 2.29 2hkyA12 PRO 20 HG2 -0.27 -0.19 -0.14 -0.04 2.03 1.39 2hkyA12 PRO 20 HG3 -0.29 0.25 0.10 -0.04 2.03 2.06 2hkyA12 PRO 20 HD2 -0.14 -0.01 0.15 -0.04 3.68 3.64 2hkyA12 PRO 20 HD3 -0.12 0.02 -0.04 -0.04 3.65 3.47 2hkyA12 GLN 21 H -0.09 0.01 -0.13 -0.55 8.47 7.72 2hkyA12 GLN 21 HA -0.05 0.00 0.24 -0.75 4.36 3.80 2hkyA12 GLN 21 HB2 -0.04 0.19 0.55 -0.04 2.15 2.81 2hkyA12 GLN 21 HB3 -0.03 -0.07 0.21 -0.04 2.02 2.09 2hkyA12 GLN 21 HG2 -0.01 -0.06 -0.08 -0.04 2.40 2.21 2hkyA12 GLN 21 HG3 -0.02 -0.11 -0.79 -0.04 2.39 1.43 2hkyA12 GLN 21 HE21 0.01 -0.03 0.02 -0.04 6.97 6.92 2hkyA12 GLN 21 HE22 -0.00 -0.08 0.03 -0.04 7.69 7.59 2hkyA12 ALA 22 H -0.11 0.04 0.04 -0.55 8.40 7.82 2hkyA12 ALA 22 HA -0.10 0.01 0.41 -0.75 4.34 3.90 2hkyA12 ALA 22 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.36 2hkyA12 CYS 23 H -0.17 0.17 0.04 -0.55 8.50 7.99 2hkyA12 CYS 23 HA -0.55 0.12 0.21 -0.75 4.58 3.61 2hkyA12 CYS 23 HB2 -0.06 -0.03 -0.33 -0.04 2.97 2.50 2hkyA12 CYS 23 HB3 -0.21 0.09 -0.14 -0.04 2.97 2.67 2hkyA12 ASN 24 H -0.04 0.02 -0.52 -0.55 8.53 7.45 2hkyA12 ASN 24 HA 0.20 -0.06 0.38 -0.75 4.76 4.53 2hkyA12 ASN 24 HB2 0.07 0.07 0.19 -0.04 2.88 3.17 2hkyA12 ASN 24 HB3 0.01 -0.01 0.11 -0.04 2.79 2.85 2hkyA12 ASN 24 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 2hkyA12 ASN 24 HD22 0.02 0.04 -0.06 -0.04 7.74 7.71 2hkyA12 SER 25 H -0.05 0.27 -0.15 -0.55 8.46 7.99 2hkyA12 SER 25 HA -0.01 0.05 0.55 -0.75 4.49 4.33 2hkyA12 SER 25 HB2 -0.02 -0.06 0.16 -0.04 3.95 3.98 2hkyA12 SER 25 HB3 -0.05 0.22 0.09 -0.04 3.93 4.15 2hkyA12 ALA 26 H -0.15 0.66 -0.20 -0.55 8.40 8.15 2hkyA12 ALA 26 HA -0.04 0.11 0.35 -0.75 4.34 4.01 2hkyA12 ALA 26 HB3 -0.45 -0.00 -0.15 -0.04 1.41 0.77 2hkyA12 MET 27 H -0.20 0.71 -0.35 -0.55 8.47 8.08 2hkyA12 MET 27 HA -0.04 0.07 0.48 -0.75 4.52 4.28 2hkyA12 MET 27 HB2 -0.63 -0.05 -0.05 -0.04 2.15 1.38 2hkyA12 MET 27 HB3 -0.75 0.16 -0.01 -0.04 2.03 1.39 2hkyA12 MET 27 HG2 -1.49 -0.07 -0.22 -0.04 2.63 0.82 2hkyA12 MET 27 HG3 -0.63 -0.00 -0.16 -0.04 2.56 1.72 2hkyA12 MET 27 HE3 0.08 -0.01 0.01 -0.04 2.10 2.14 2hkyA12 LYS 28 H -0.06 0.25 -0.45 -0.55 8.42 7.60 2hkyA12 LYS 28 HA 0.05 -0.02 0.40 -0.75 4.32 4.00 2hkyA12 LYS 28 HB2 0.01 0.22 0.26 -0.04 1.87 2.32 2hkyA12 LYS 28 HB3 0.03 -0.07 0.05 -0.04 1.79 1.76 2hkyA12 LYS 28 HG2 0.03 0.49 0.22 -0.04 1.46 2.16 2hkyA12 LYS 28 HG3 0.02 -0.10 0.01 -0.04 1.46 1.35 2hkyA12 LYS 28 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2hkyA12 LYS 28 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 2hkyA12 LYS 28 HE2 0.13 -0.08 -0.09 -0.04 2.99 2.90 2hkyA12 LYS 28 HE3 0.15 0.12 0.00 -0.04 2.99 3.22 2hkyA12 ASN 29 H 0.05 0.46 -0.44 -0.55 8.53 8.06 2hkyA12 ASN 29 HA 0.10 0.02 0.48 -0.75 4.76 4.60 2hkyA12 ASN 29 HB2 0.09 0.02 0.14 -0.04 2.88 3.08 2hkyA12 ASN 29 HB3 0.16 0.24 0.10 -0.04 2.79 3.24 2hkyA12 ASN 29 HD21 0.12 -0.05 0.03 -0.04 7.03 7.09 2hkyA12 ASN 29 HD22 0.09 0.02 0.05 -0.04 7.74 7.87 2hkyA12 ILE 30 H 0.14 0.32 -0.23 -0.55 8.25 7.93 2hkyA12 ILE 30 HA 0.49 0.06 0.55 -0.75 4.18 4.53 2hkyA12 ILE 30 HB 0.11 0.05 0.15 -0.04 1.89 2.16 2hkyA12 ILE 30 HG12 0.21 -0.04 0.05 -0.04 1.49 1.68 2hkyA12 ILE 30 HG13 0.11 0.16 0.27 -0.04 1.21 1.71 2hkyA12 ILE 30 HG23 0.31 -0.02 0.09 -0.04 0.93 1.27 2hkyA12 ILE 30 HD13 -0.09 0.00 0.11 -0.04 0.88 0.86 2hkyA12 ASN 31 H 0.11 0.58 -0.08 -0.55 8.53 8.60 2hkyA12 ASN 31 HA 0.08 0.21 0.52 -0.75 4.76 4.82 2hkyA12 ASN 31 HB2 0.41 -0.08 -0.15 -0.04 2.88 3.02 2hkyA12 ASN 31 HB3 0.17 0.06 0.06 -0.04 2.79 3.05 2hkyA12 ASN 31 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.86 2hkyA12 ASN 31 HD22 0.10 0.24 -0.02 -0.04 7.74 8.01 2hkyA12 LYS 32 H 0.12 0.26 -0.66 -0.55 8.42 7.59 2hkyA12 LYS 32 HA 0.12 0.08 0.63 -0.75 4.32 4.40 2hkyA12 LYS 32 HB2 0.06 -0.07 0.09 -0.04 1.87 1.91 2hkyA12 LYS 32 HB3 0.08 0.20 0.15 -0.04 1.79 2.18 2hkyA12 LYS 32 HG2 0.07 -0.07 0.14 -0.04 1.46 1.56 2hkyA12 LYS 32 HG3 0.09 0.08 0.14 -0.04 1.46 1.74 2hkyA12 LYS 32 HD2 0.03 -0.01 -0.42 -0.04 1.69 1.25 2hkyA12 LYS 32 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.58 2hkyA12 LYS 32 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 2hkyA12 LYS 32 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2hkyA12 HIS 33 H 0.10 0.31 -0.08 -0.55 8.41 8.20 2hkyA12 HIS 33 HA -0.11 0.13 0.68 -0.75 4.63 4.57 2hkyA12 HIS 33 HB2 -0.31 -0.05 0.12 -0.04 3.26 2.98 2hkyA12 HIS 33 HB3 -0.25 0.12 0.19 -0.04 3.20 3.22 2hkyA12 HIS 33 HD2 -0.13 -0.01 0.10 -0.04 6.97 6.89 2hkyA12 HIS 33 HE1 -0.23 -0.04 -0.03 -0.04 7.75 7.41 2hkyA12 THR 34 H -0.23 0.34 -0.15 -0.55 8.28 7.70 2hkyA12 THR 34 HA -0.54 0.14 0.75 -0.75 4.39 3.98 2hkyA12 THR 34 HB -0.22 -0.08 0.08 -0.04 4.32 4.06 2hkyA12 THR 34 HG23 -0.35 0.01 0.03 -0.04 1.22 0.87 2hkyA12 LYS 35 H -0.15 0.14 -0.47 -0.55 8.42 7.38 2hkyA12 LYS 35 HA -0.14 0.08 0.31 -0.75 4.32 3.81 2hkyA12 LYS 35 HB2 -0.22 0.15 0.07 -0.04 1.87 1.82 2hkyA12 LYS 35 HB3 -0.14 -0.10 0.14 -0.04 1.79 1.66 2hkyA12 LYS 35 HG2 -0.15 0.01 -0.72 -0.04 1.46 0.55 2hkyA12 LYS 35 HG3 -0.08 -0.06 -0.13 -0.04 1.46 1.14 2hkyA12 LYS 35 HD2 0.02 -0.09 0.02 -0.04 1.69 1.60 2hkyA12 LYS 35 HD3 -0.03 0.17 -0.11 -0.04 1.68 1.67 2hkyA12 LYS 35 HE2 -0.02 -0.11 -0.01 -0.04 2.99 2.81 2hkyA12 LYS 35 HE3 -0.00 0.06 0.06 -0.04 2.99 3.07 2hkyA12 ARG 36 H -0.41 0.17 -0.25 -0.55 8.46 7.41 2hkyA12 ARG 36 HA -1.11 -0.03 0.42 -0.75 4.34 2.86 2hkyA12 ARG 36 HB2 -0.32 0.11 0.05 -0.04 1.90 1.69 2hkyA12 ARG 36 HB3 -0.26 0.12 -0.34 -0.04 1.80 1.28 2hkyA12 ARG 36 HG2 -0.08 0.01 -0.20 -0.04 1.67 1.37 2hkyA12 ARG 36 HG3 -0.05 -0.10 -0.80 -0.04 1.67 0.68 2hkyA12 ARG 36 HD2 0.04 0.02 -0.06 -0.04 3.22 3.18 2hkyA12 ARG 36 HD3 -0.06 -0.01 0.07 -0.04 3.22 3.18 2hkyA12 CYS 37 H 0.14 0.14 0.09 -0.55 8.50 8.31 2hkyA12 CYS 37 HA 0.21 0.15 0.77 -0.75 4.58 4.96 2hkyA12 CYS 37 HB2 0.24 0.13 0.38 -0.04 2.97 3.66 2hkyA12 CYS 37 HB3 0.30 -0.13 0.14 -0.04 2.97 3.25 2hkyA12 LYS 38 H 0.09 0.32 0.07 -0.55 8.42 8.35 2hkyA12 LYS 38 HA 0.05 0.06 0.26 -0.75 4.32 3.94 2hkyA12 LYS 38 HB2 0.09 -0.02 0.05 -0.04 1.87 1.94 2hkyA12 LYS 38 HB3 0.08 0.08 0.13 -0.04 1.79 2.04 2hkyA12 LYS 38 HG2 0.05 0.04 0.07 -0.04 1.46 1.57 2hkyA12 LYS 38 HG3 0.07 0.03 0.07 -0.04 1.46 1.59 2hkyA12 LYS 38 HD2 0.05 -0.01 0.10 -0.04 1.69 1.79 2hkyA12 LYS 38 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2hkyA12 LYS 38 HE2 0.08 0.01 0.05 -0.04 2.99 3.08 2hkyA12 LYS 38 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 2hkyA12 ASP 39 H 0.25 -0.11 -1.26 -0.55 8.40 6.73 2hkyA12 ASP 39 HA 0.10 -0.06 0.32 -0.75 4.63 4.24 2hkyA12 ASP 39 HB2 0.07 0.12 0.33 -0.04 2.71 3.19 2hkyA12 ASP 39 HB3 0.04 -0.09 0.13 -0.04 2.70 2.74 2hkyA12 LEU 40 H 0.15 0.25 -0.98 -0.55 8.37 7.24 2hkyA12 LEU 40 HA 0.18 -0.01 0.71 -0.75 4.35 4.48 2hkyA12 LEU 40 HB2 0.08 0.02 -0.18 -0.04 1.64 1.52 2hkyA12 LEU 40 HB3 0.08 0.00 -0.09 -0.04 1.64 1.59 2hkyA12 LEU 40 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 2hkyA12 LEU 40 HD13 0.09 -0.06 0.10 -0.04 0.93 1.01 2hkyA12 LEU 40 HD23 0.07 -0.08 0.13 -0.04 0.89 0.97 2hkyA12 ASN 41 H 0.14 0.50 0.08 -0.55 8.53 8.70 2hkyA12 ASN 41 HA -0.02 0.11 0.68 -0.75 4.76 4.78 2hkyA12 ASN 41 HB2 0.14 -0.12 -0.11 -0.04 2.88 2.75 2hkyA12 ASN 41 HB3 -0.08 0.18 0.00 -0.04 2.79 2.85 2hkyA12 ASN 41 HD21 -0.06 0.06 0.12 -0.04 7.03 7.11 2hkyA12 ASN 41 HD22 0.02 -0.12 0.01 -0.04 7.74 7.62 2hkyA12 THR 42 H -0.24 0.20 0.19 -0.55 8.28 7.88 2hkyA12 THR 42 HA -0.00 -0.02 1.12 -0.75 4.39 4.74 2hkyA12 THR 42 HB -0.02 0.02 -0.05 -0.04 4.32 4.23 2hkyA12 THR 42 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 2hkyA12 PHE 43 H 0.05 0.61 0.38 -0.55 8.34 8.83 2hkyA12 PHE 43 HA -0.41 0.26 0.79 -0.75 4.62 4.51 2hkyA12 PHE 43 HB2 -0.15 -0.04 -0.11 -0.04 3.15 2.82 2hkyA12 PHE 43 HB3 -0.14 -0.03 -0.55 -0.04 3.06 2.29 2hkyA12 PHE 43 HD2 -0.21 -0.03 -0.46 -0.04 7.28 6.55 2hkyA12 PHE 43 HE2 -0.20 0.04 -0.41 -0.04 7.38 6.76 2hkyA12 PHE 43 HZ -0.22 0.00 -0.36 -0.04 7.32 6.70 2hkyA12 LEU 44 H 0.08 0.55 0.28 -0.55 8.37 8.74 2hkyA12 LEU 44 HA 0.14 0.06 1.01 -0.75 4.35 4.81 2hkyA12 LEU 44 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 2hkyA12 LEU 44 HB3 0.14 -0.03 0.03 -0.04 1.64 1.74 2hkyA12 LEU 44 HG -0.09 0.06 -0.21 -0.04 1.64 1.36 2hkyA12 LEU 44 HD13 -1.26 -0.00 -0.07 -0.04 0.93 -0.45 2hkyA12 LEU 44 HD23 0.03 0.04 -0.14 -0.04 0.89 0.79 2hkyA12 HIS 45 H 0.25 0.26 -0.00 -0.55 8.41 8.38 2hkyA12 HIS 45 HA 0.07 0.05 0.80 -0.75 4.63 4.79 2hkyA12 HIS 45 HB2 0.06 0.03 0.07 -0.04 3.26 3.38 2hkyA12 HIS 45 HB3 0.06 0.02 0.34 -0.04 3.20 3.58 2hkyA12 HIS 45 HD2 0.01 -0.05 -0.34 -0.04 6.97 6.54 2hkyA12 HIS 45 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 2hkyA12 GLU 46 H 0.18 0.29 -0.25 -0.55 8.60 8.28 2hkyA12 GLU 46 HA 0.10 0.23 0.74 -0.75 4.29 4.60 2hkyA12 GLU 46 HB2 0.17 0.05 -0.30 -0.04 2.09 1.98 2hkyA12 GLU 46 HB3 0.19 -0.05 -0.07 -0.04 1.99 2.01 2hkyA12 GLU 46 HG2 0.12 0.00 -0.19 -0.04 2.34 2.24 2hkyA12 GLU 46 HG3 0.07 -0.07 -0.09 -0.04 2.34 2.22 2hkyA12 PRO 47 HA -0.50 0.12 0.48 -0.51 4.44 4.02 2hkyA12 PRO 47 HB2 -0.11 -0.14 0.10 -0.04 2.28 2.09 2hkyA12 PRO 47 HB3 -0.18 0.16 0.15 -0.04 2.02 2.11 2hkyA12 PRO 47 HG2 -0.02 -0.03 0.16 -0.04 2.03 2.10 2hkyA12 PRO 47 HG3 -0.04 0.16 0.11 -0.04 2.03 2.22 2hkyA12 PRO 47 HD2 0.02 0.13 0.24 -0.04 3.68 4.03 2hkyA12 PRO 47 HD3 0.00 0.24 0.14 -0.04 3.65 4.00 2hkyA12 PHE 48 H -1.59 0.26 0.24 -0.55 8.34 6.70 2hkyA12 PHE 48 HA -0.04 0.10 0.34 -0.75 4.62 4.26 2hkyA12 PHE 48 HB2 -0.09 -0.01 -0.02 -0.04 3.15 2.99 2hkyA12 PHE 48 HB3 -0.17 0.06 0.12 -0.04 3.06 3.04 2hkyA12 PHE 48 HD2 -0.01 0.02 0.08 -0.04 7.28 7.32 2hkyA12 PHE 48 HE2 0.01 0.04 0.07 -0.04 7.38 7.46 2hkyA12 PHE 48 HZ 0.00 0.07 0.01 -0.04 7.32 7.36 2hkyA12 SER 49 H 0.00 -0.05 -1.00 -0.55 8.46 6.87 2hkyA12 SER 49 HA 0.36 0.08 0.48 -0.75 4.49 4.66 2hkyA12 SER 49 HB2 0.06 0.01 0.02 -0.04 3.95 4.00 2hkyA12 SER 49 HB3 0.13 0.07 0.01 -0.04 3.93 4.11 2hkyA12 SER 50 H 0.04 0.57 0.07 -0.55 8.46 8.60 2hkyA12 SER 50 HA 0.06 0.15 0.61 -0.75 4.49 4.56 2hkyA12 SER 50 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 2hkyA12 SER 50 HB3 0.04 -0.01 0.16 -0.04 3.93 4.08 2hkyA12 VAL 51 H 0.09 0.52 -0.19 -0.55 8.24 8.12 2hkyA12 VAL 51 HA 0.17 0.04 0.27 -0.75 4.13 3.85 2hkyA12 VAL 51 HB 0.12 0.04 -0.12 -0.04 2.12 2.12 2hkyA12 VAL 51 HG13 0.13 0.00 -0.04 -0.04 0.97 1.03 2hkyA12 VAL 51 HG23 0.16 -0.09 -0.45 -0.04 0.95 0.53 2hkyA12 ALA 52 H 0.09 0.13 -0.87 -0.55 8.40 7.21 2hkyA12 ALA 52 HA -0.01 0.03 0.29 -0.75 4.34 3.90 2hkyA12 ALA 52 HB3 0.10 -0.03 0.07 -0.04 1.41 1.51 2hkyA12 ALA 53 H 0.08 0.31 -0.26 -0.55 8.40 7.99 2hkyA12 ALA 53 HA 0.01 0.07 0.28 -0.75 4.34 3.95 2hkyA12 ALA 53 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2hkyA12 THR 54 H 0.04 0.43 -0.60 -0.55 8.28 7.60 2hkyA12 THR 54 HA -0.02 -0.04 0.36 -0.75 4.39 3.95 2hkyA12 THR 54 HB 0.22 0.19 0.11 -0.04 4.32 4.80 2hkyA12 THR 54 HG23 0.32 -0.04 -0.03 -0.04 1.22 1.44 2hkyA12 CYS 55 H -0.04 0.50 -0.36 -0.55 8.50 8.05 2hkyA12 CYS 55 HA -1.01 0.04 0.30 -0.75 4.58 3.16 2hkyA12 CYS 55 HB2 -0.01 -0.06 -0.01 -0.04 2.97 2.84 2hkyA12 CYS 55 HB3 -0.08 0.11 0.01 -0.04 2.97 2.97 2hkyA12 GLN 56 H -0.31 0.26 -1.41 -0.55 8.47 6.47 2hkyA12 GLN 56 HA -0.11 0.10 0.69 -0.75 4.36 4.28 2hkyA12 GLN 56 HB2 -0.07 -0.07 0.01 -0.04 2.15 1.98 2hkyA12 GLN 56 HB3 -0.11 0.01 0.03 -0.04 2.02 1.92 2hkyA12 GLN 56 HG2 -0.04 0.00 0.03 -0.04 2.40 2.36 2hkyA12 GLN 56 HG3 -0.03 -0.09 -0.03 -0.04 2.39 2.21 2hkyA12 GLN 56 HE21 -0.02 0.01 0.03 -0.04 6.97 6.94 2hkyA12 GLN 56 HE22 -0.02 -0.07 -0.02 -0.04 7.69 7.54 2hkyA12 THR 57 H -0.35 0.24 0.02 -0.55 8.28 7.64 2hkyA12 THR 57 HA -0.08 0.01 0.41 -0.75 4.39 3.97 2hkyA12 THR 57 HB -0.75 -0.10 0.09 -0.04 4.32 3.53 2hkyA12 THR 57 HG23 -0.16 -0.02 0.04 -0.04 1.22 1.03 2hkyA12 PRO 58 HA 0.04 -0.04 0.32 -0.51 4.44 4.26 2hkyA12 PRO 58 HB2 0.10 0.02 0.08 -0.04 2.28 2.43 2hkyA12 PRO 58 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 2hkyA12 PRO 58 HG2 0.11 -0.01 0.09 -0.04 2.03 2.18 2hkyA12 PRO 58 HG3 0.06 0.02 0.11 -0.04 2.03 2.18 2hkyA12 PRO 58 HD2 0.25 0.05 0.20 -0.04 3.68 4.13 2hkyA12 PRO 58 HD3 0.06 0.14 0.20 -0.04 3.65 4.02 2hkyA12 LYS 59 H 0.04 0.01 0.06 -0.55 8.42 7.97 2hkyA12 LYS 59 HA 0.14 0.16 0.61 -0.75 4.32 4.47 2hkyA12 LYS 59 HB2 0.04 -0.43 0.01 -0.04 1.87 1.44 2hkyA12 LYS 59 HB3 0.05 0.08 -0.27 -0.04 1.79 1.60 2hkyA12 LYS 59 HG2 0.01 0.31 -0.10 -0.04 1.46 1.63 2hkyA12 LYS 59 HG3 0.01 0.03 0.00 -0.04 1.46 1.47 2hkyA12 LYS 59 HD2 0.03 -0.08 -0.16 -0.04 1.69 1.44 2hkyA12 LYS 59 HD3 0.02 -0.18 -0.26 -0.04 1.68 1.21 2hkyA12 LYS 59 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.84 2hkyA12 LYS 59 HE3 0.00 0.13 0.01 -0.04 2.99 3.09 2hkyA12 ILE 60 H 0.04 0.24 0.26 -0.55 8.25 8.24 2hkyA12 ILE 60 HA 0.02 0.15 0.61 -0.75 4.18 4.21 2hkyA12 ILE 60 HB 0.01 0.00 -0.18 -0.04 1.89 1.69 2hkyA12 ILE 60 HG12 0.04 0.13 -0.38 -0.04 1.49 1.24 2hkyA12 ILE 60 HG13 0.02 -0.19 -0.12 -0.04 1.21 0.88 2hkyA12 ILE 60 HG23 0.03 0.05 -0.16 -0.04 0.93 0.81 2hkyA12 ILE 60 HD13 0.01 -0.00 -0.26 -0.04 0.88 0.59 2hkyA12 ALA 61 H 0.01 0.27 0.01 -0.55 8.40 8.14 2hkyA12 ALA 61 HA -0.00 -0.27 0.30 -0.75 4.34 3.61 2hkyA12 ALA 61 HB3 -0.00 0.03 -0.06 -0.04 1.41 1.34 2hkyA12 CYS 62 H -0.01 0.10 0.54 -0.55 8.50 8.59 2hkyA12 CYS 62 HA -0.01 0.14 0.28 -0.75 4.58 4.23 2hkyA12 CYS 62 HB2 -0.02 -0.21 0.27 -0.04 2.97 2.96 2hkyA12 CYS 62 HB3 -0.04 0.02 0.14 -0.04 2.97 3.06 2hkyA12 LYS 63 H -0.02 -0.11 0.05 -0.55 8.42 7.79 2hkyA12 LYS 63 HA -0.02 0.22 0.57 -0.75 4.32 4.33 2hkyA12 LYS 63 HB2 -0.02 -0.22 0.20 -0.04 1.87 1.79 2hkyA12 LYS 63 HB3 -0.02 0.11 0.02 -0.04 1.79 1.86 2hkyA12 LYS 63 HG2 -0.03 0.10 0.03 -0.04 1.46 1.52 2hkyA12 LYS 63 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 2hkyA12 LYS 63 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.61 2hkyA12 LYS 63 HD3 -0.02 0.05 0.01 -0.04 1.68 1.67 2hkyA12 LYS 63 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.88 2hkyA12 LYS 63 HE3 -0.04 0.03 0.00 -0.04 2.99 2.95 2hkyA12 ASN 64 H -0.01 -0.24 0.07 -0.55 8.53 7.80 2hkyA12 ASN 64 HA -0.00 0.26 0.48 -0.75 4.76 4.74 2hkyA12 ASN 64 HB2 -0.01 -0.06 -0.09 -0.04 2.88 2.68 2hkyA12 ASN 64 HB3 -0.00 0.02 0.17 -0.04 2.79 2.94 2hkyA12 ASN 64 HD21 -0.00 -0.06 0.14 -0.04 7.03 7.07 2hkyA12 ASN 64 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.75 2hkyA12 GLY 65 H -0.01 -0.37 0.07 -0.55 8.43 7.58 2hkyA12 GLY 65 HA2 -0.00 0.06 0.27 -0.51 4.01 3.84 2hkyA12 GLY 65 HA3 -0.00 0.26 0.59 -0.51 4.01 4.34 2hkyA12 ASP 66 H -0.01 -0.41 0.16 -0.55 8.40 7.59 2hkyA12 ASP 66 HA -0.02 0.20 0.38 -0.75 4.63 4.43 2hkyA12 ASP 66 HB2 -0.02 -0.40 0.28 -0.04 2.71 2.52 2hkyA12 ASP 66 HB3 -0.03 0.15 0.04 -0.04 2.70 2.81 2hkyA12 LYS 67 H -0.01 -0.28 -0.16 -0.55 8.42 7.42 2hkyA12 LYS 67 HA 0.01 0.03 0.05 -0.75 4.32 3.65 2hkyA12 LYS 67 HB2 -0.01 0.27 -0.24 -0.04 1.87 1.86 2hkyA12 LYS 67 HB3 0.00 0.02 0.14 -0.04 1.79 1.90 2hkyA12 LYS 67 HG2 0.01 -0.02 -0.19 -0.04 1.46 1.21 2hkyA12 LYS 67 HG3 0.00 -0.19 -0.31 -0.04 1.46 0.92 2hkyA12 LYS 67 HD2 -0.00 0.14 -0.06 -0.04 1.69 1.72 2hkyA12 LYS 67 HD3 0.00 0.01 -0.04 -0.04 1.68 1.60 2hkyA12 LYS 67 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2hkyA12 LYS 67 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2hkyA12 ASN 68 H -0.01 -0.15 0.07 -0.55 8.53 7.89 2hkyA12 ASN 68 HA -0.02 0.32 0.94 -0.75 4.76 5.26 2hkyA12 ASN 68 HB2 -0.03 0.08 -0.12 -0.04 2.88 2.76 2hkyA12 ASN 68 HB3 -0.04 -0.10 0.02 -0.04 2.79 2.62 2hkyA12 ASN 68 HD21 -0.04 0.11 0.27 -0.04 7.03 7.33 2hkyA12 ASN 68 HD22 -0.05 0.41 0.30 -0.04 7.74 8.36 2hkyA12 CYS 69 H 0.01 -0.09 0.25 -0.55 8.50 8.12 2hkyA12 CYS 69 HA 0.05 0.34 0.86 -0.75 4.58 5.08 2hkyA12 CYS 69 HB2 0.01 0.03 -0.14 -0.04 2.97 2.83 2hkyA12 CYS 69 HB3 -0.01 0.03 -0.11 -0.04 2.97 2.84 2hkyA12 HIS 70 H 0.11 0.35 0.12 -0.55 8.41 8.45 2hkyA12 HIS 70 HA 0.03 0.08 0.56 -0.75 4.63 4.54 2hkyA12 HIS 70 HB2 0.04 0.40 -0.16 -0.04 3.26 3.51 2hkyA12 HIS 70 HB3 0.02 -0.03 -0.46 -0.04 3.20 2.67 2hkyA12 HIS 70 HD2 0.04 0.26 0.07 -0.04 6.97 7.29 2hkyA12 HIS 70 HE1 0.00 -0.22 -0.22 -0.04 7.75 7.26 2hkyA12 GLN 71 H -0.07 0.23 0.05 -0.55 8.47 8.14 2hkyA12 GLN 71 HA -0.32 0.41 1.29 -0.75 4.36 4.98 2hkyA12 GLN 71 HB2 -0.08 0.03 -0.22 -0.04 2.15 1.84 2hkyA12 GLN 71 HB3 -0.06 -0.12 -0.08 -0.04 2.02 1.72 2hkyA12 GLN 71 HG2 -0.06 0.27 -0.28 -0.04 2.40 2.29 2hkyA12 GLN 71 HG3 -0.04 -0.09 -0.08 -0.04 2.39 2.14 2hkyA12 GLN 71 HE21 0.03 0.10 -0.02 -0.04 6.97 7.04 2hkyA12 GLN 71 HE22 0.05 -0.03 -0.00 -0.04 7.69 7.67 2hkyA12 SER 72 H -0.34 0.24 0.21 -0.55 8.46 8.03 2hkyA12 SER 72 HA 0.14 0.04 0.33 -0.75 4.49 4.25 2hkyA12 SER 72 HB2 -0.32 0.11 0.17 -0.04 3.95 3.86 2hkyA12 SER 72 HB3 -0.15 -0.01 0.05 -0.04 3.93 3.78 2hkyA12 HIS 73 H 0.14 0.09 0.13 -0.55 8.41 8.22 2hkyA12 HIS 73 HA -0.00 0.17 0.51 -0.75 4.63 4.56 2hkyA12 HIS 73 HB2 0.02 -0.05 0.15 -0.04 3.26 3.34 2hkyA12 HIS 73 HB3 0.01 -0.02 0.24 -0.04 3.20 3.38 2hkyA12 HIS 73 HD2 0.08 0.19 -0.10 -0.04 6.97 7.10 2hkyA12 HIS 73 HE1 0.02 -0.02 0.04 -0.04 7.75 7.75 2hkyA12 GLY 74 H -0.02 0.31 -1.12 -0.55 8.43 7.06 2hkyA12 GLY 74 HA2 -0.02 0.04 0.24 -0.51 4.01 3.75 2hkyA12 GLY 74 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 2hkyA12 PRO 75 HA -0.07 -0.13 0.06 -0.51 4.44 3.78 2hkyA12 PRO 75 HB2 -0.02 0.03 -0.27 -0.04 2.28 1.99 2hkyA12 PRO 75 HB3 -0.02 0.04 -0.06 -0.04 2.02 1.94 2hkyA12 PRO 75 HG2 -0.02 0.03 0.06 -0.04 2.03 2.07 2hkyA12 PRO 75 HG3 -0.01 0.07 0.04 -0.04 2.03 2.08 2hkyA12 PRO 75 HD2 -0.02 0.14 0.14 -0.04 3.68 3.90 2hkyA12 PRO 75 HD3 -0.02 0.15 0.15 -0.04 3.65 3.88 2hkyA12 VAL 76 H -0.12 0.43 -0.05 -0.55 8.24 7.96 2hkyA12 VAL 76 HA -0.01 0.19 0.80 -0.75 4.13 4.35 2hkyA12 VAL 76 HB -0.07 0.03 -0.05 -0.04 2.12 1.98 2hkyA12 VAL 76 HG13 -0.63 -0.00 0.19 -0.04 0.97 0.49 2hkyA12 VAL 76 HG23 0.26 -0.02 -0.31 -0.04 0.95 0.84 2hkyA12 SER 77 H 0.03 0.18 0.10 -0.55 8.46 8.23 2hkyA12 SER 77 HA 0.06 0.13 0.52 -0.75 4.49 4.43 2hkyA12 SER 77 HB2 -0.00 0.01 0.27 -0.04 3.95 4.18 2hkyA12 SER 77 HB3 0.05 0.04 0.14 -0.04 3.93 4.12 2hkyA12 LEU 78 H 0.11 0.41 0.65 -0.55 8.37 8.99 2hkyA12 LEU 78 HA 0.19 -0.21 0.79 -0.75 4.35 4.37 2hkyA12 LEU 78 HB2 0.18 0.11 0.24 -0.04 1.64 2.13 2hkyA12 LEU 78 HB3 0.32 -0.04 0.13 -0.04 1.64 2.01 2hkyA12 LEU 78 HG 0.11 0.19 -0.03 -0.04 1.64 1.87 2hkyA12 LEU 78 HD13 0.09 -0.05 -0.30 -0.04 0.93 0.64 2hkyA12 LEU 78 HD23 0.17 0.01 -0.03 -0.04 0.89 0.99 2hkyA12 THR 79 H 0.11 0.79 0.27 -0.55 8.28 8.90 2hkyA12 THR 79 HA 0.06 0.23 0.95 -0.75 4.39 4.88 2hkyA12 THR 79 HB 0.05 -0.04 -0.14 -0.04 4.32 4.15 2hkyA12 THR 79 HG23 -0.03 -0.04 -0.28 -0.04 1.22 0.83 2hkyA12 MET 80 H 0.06 0.50 0.25 -0.55 8.47 8.73 2hkyA12 MET 80 HA 0.07 0.02 0.87 -0.75 4.52 4.73 2hkyA12 MET 80 HB2 0.05 -0.00 0.19 -0.04 2.15 2.35 2hkyA12 MET 80 HB3 0.06 0.06 0.04 -0.04 2.03 2.14 2hkyA12 MET 80 HG2 0.07 -0.04 -0.09 -0.04 2.63 2.54 2hkyA12 MET 80 HG3 0.06 0.01 0.03 -0.04 2.56 2.62 2hkyA12 MET 80 HE3 0.04 0.01 -0.04 -0.04 2.10 2.06 2hkyA12 CYS 81 H 0.14 0.34 0.46 -0.55 8.50 8.90 2hkyA12 CYS 81 HA 0.06 0.22 0.95 -0.75 4.58 5.06 2hkyA12 CYS 81 HB2 0.16 0.17 0.06 -0.04 2.97 3.32 2hkyA12 CYS 81 HB3 0.05 -0.12 -0.05 -0.04 2.97 2.81 2hkyA12 LYS 82 H 0.12 0.30 0.33 -0.55 8.42 8.62 2hkyA12 LYS 82 HA 0.16 0.12 0.93 -0.75 4.32 4.78 2hkyA12 LYS 82 HB2 0.06 0.06 0.07 -0.04 1.87 2.02 2hkyA12 LYS 82 HB3 0.06 0.00 -0.17 -0.04 1.79 1.64 2hkyA12 LYS 82 HG2 0.03 -0.17 -0.13 -0.04 1.46 1.14 2hkyA12 LYS 82 HG3 0.00 0.20 -0.51 -0.04 1.46 1.11 2hkyA12 LYS 82 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 2hkyA12 LYS 82 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.57 2hkyA12 LYS 82 HE2 -0.00 -0.09 -0.09 -0.04 2.99 2.77 2hkyA12 LYS 82 HE3 -0.01 0.11 -0.08 -0.04 2.99 2.98 2hkyA12 LEU 83 H 0.08 0.60 0.25 -0.55 8.37 8.74 2hkyA12 LEU 83 HA -0.98 -0.04 0.46 -0.75 4.35 3.03 2hkyA12 LEU 83 HB2 -0.15 -0.15 -0.01 -0.04 1.64 1.29 2hkyA12 LEU 83 HB3 -0.09 0.13 0.28 -0.04 1.64 1.92 2hkyA12 LEU 83 HG -0.21 0.00 -0.31 -0.04 1.64 1.08 2hkyA12 LEU 83 HD13 -0.93 -0.01 -0.18 -0.04 0.93 -0.23 2hkyA12 LEU 83 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 2hkyA12 THR 84 H -0.31 0.33 0.52 -0.55 8.28 8.27 2hkyA12 THR 84 HA -0.07 0.03 0.45 -0.75 4.39 4.04 2hkyA12 THR 84 HB -0.05 -0.04 0.04 -0.04 4.32 4.22 2hkyA12 THR 84 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 2hkyA12 SER 85 H -0.20 0.24 0.11 -0.55 8.46 8.07 2hkyA12 SER 85 HA -0.09 0.01 0.27 -0.75 4.49 3.94 2hkyA12 SER 85 HB2 -0.04 -0.04 -0.03 -0.04 3.95 3.79 2hkyA12 SER 85 HB3 -0.05 0.12 0.36 -0.04 3.93 4.33 2hkyA12 GLY 86 H -0.05 0.20 -0.03 -0.55 8.43 8.01 2hkyA12 GLY 86 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 2hkyA12 GLY 86 HA3 -0.04 0.28 0.60 -0.51 4.01 4.34 2hkyA12 LYS 87 H -0.02 0.18 -0.19 -0.55 8.42 7.84 2hkyA12 LYS 87 HA 0.03 0.10 0.30 -0.75 4.32 3.99 2hkyA12 LYS 87 HB2 0.04 -0.17 0.22 -0.04 1.87 1.93 2hkyA12 LYS 87 HB3 0.01 0.25 0.34 -0.04 1.79 2.35 2hkyA12 LYS 87 HG2 -0.01 0.09 -1.01 -0.04 1.46 0.49 2hkyA12 LYS 87 HG3 -0.02 -0.30 -0.37 -0.04 1.46 0.73 2hkyA12 LYS 87 HD2 -0.04 0.02 -0.15 -0.04 1.69 1.47 2hkyA12 LYS 87 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2hkyA12 LYS 87 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2hkyA12 LYS 87 HE3 -0.00 0.07 -0.00 -0.04 2.99 3.01 2hkyA12 TYR 88 H 0.09 0.20 0.12 -0.55 8.29 8.14 2hkyA12 TYR 88 HA 0.05 0.16 1.00 -0.75 4.56 5.02 2hkyA12 TYR 88 HB2 0.02 -0.11 0.11 -0.04 3.06 3.04 2hkyA12 TYR 88 HB3 0.01 0.04 0.15 -0.04 2.98 3.13 2hkyA12 TYR 88 HD2 0.02 -0.06 -0.10 -0.04 7.15 6.97 2hkyA12 TYR 88 HE2 0.01 0.05 -0.10 -0.04 6.85 6.77 2hkyA12 PRO 89 HA -0.63 0.20 0.47 -0.51 4.44 3.97 2hkyA12 PRO 89 HB2 -0.21 0.05 0.07 -0.04 2.28 2.14 2hkyA12 PRO 89 HB3 -0.51 0.08 0.07 -0.04 2.02 1.62 2hkyA12 PRO 89 HG2 -0.12 0.06 -0.06 -0.04 2.03 1.87 2hkyA12 PRO 89 HG3 -0.13 0.09 0.04 -0.04 2.03 1.99 2hkyA12 PRO 89 HD2 -0.05 -0.16 0.19 -0.04 3.68 3.62 2hkyA12 PRO 89 HD3 -0.07 0.21 0.19 -0.04 3.65 3.94 2hkyA12 ASN 90 H -0.08 -0.06 -0.66 -0.55 8.53 7.17 2hkyA12 ASN 90 HA -0.04 0.23 0.51 -0.75 4.76 4.71 2hkyA12 ASN 90 HB2 -0.05 0.04 -0.31 -0.04 2.88 2.51 2hkyA12 ASN 90 HB3 -0.03 -0.06 -0.10 -0.04 2.79 2.56 2hkyA12 ASN 90 HD21 -0.02 -0.04 0.07 -0.04 7.03 6.99 2hkyA12 ASN 90 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 2hkyA12 CYS 91 H 0.03 0.25 -0.32 -0.55 8.50 7.91 2hkyA12 CYS 91 HA -0.06 -0.01 0.44 -0.75 4.58 4.19 2hkyA12 CYS 91 HB2 -0.04 -0.02 -0.13 -0.04 2.97 2.74 2hkyA12 CYS 91 HB3 -0.03 0.07 0.06 -0.04 2.97 3.03 2hkyA12 ARG 92 H -0.12 0.41 0.18 -0.55 8.46 8.37 2hkyA12 ARG 92 HA 0.10 0.15 0.85 -0.75 4.34 4.69 2hkyA12 ARG 92 HB2 -0.01 -0.00 0.02 -0.04 1.90 1.86 2hkyA12 ARG 92 HB3 0.00 0.03 0.03 -0.04 1.80 1.82 2hkyA12 ARG 92 HG2 -0.04 0.14 0.23 -0.04 1.67 1.95 2hkyA12 ARG 92 HG3 -0.09 -0.14 0.33 -0.04 1.67 1.73 2hkyA12 ARG 92 HD2 -0.03 0.03 0.03 -0.04 3.22 3.20 2hkyA12 ARG 92 HD3 -0.03 -0.06 -0.00 -0.04 3.22 3.08 2hkyA12 TYR 93 H 0.30 0.12 0.16 -0.55 8.29 8.31 2hkyA12 TYR 93 HA 0.00 0.09 1.07 -0.75 4.56 4.96 2hkyA12 TYR 93 HB2 -0.03 -0.12 -0.44 -0.04 3.06 2.43 2hkyA12 TYR 93 HB3 -0.01 0.04 -0.15 -0.04 2.98 2.83 2hkyA12 TYR 93 HD2 0.02 -0.03 -0.46 -0.04 7.15 6.64 2hkyA12 TYR 93 HE2 0.05 0.06 -0.36 -0.04 6.85 6.56 2hkyA12 LYS 94 H 0.10 0.48 0.31 -0.55 8.42 8.75 2hkyA12 LYS 94 HA 0.02 0.12 0.94 -0.75 4.32 4.64 2hkyA12 LYS 94 HB2 0.02 0.04 0.10 -0.04 1.87 1.98 2hkyA12 LYS 94 HB3 0.01 0.06 -0.07 -0.04 1.79 1.76 2hkyA12 LYS 94 HG2 0.00 0.02 -0.18 -0.04 1.46 1.26 2hkyA12 LYS 94 HG3 -0.00 0.04 -0.03 -0.04 1.46 1.42 2hkyA12 LYS 94 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 2hkyA12 LYS 94 HD3 0.00 -0.05 0.12 -0.04 1.68 1.71 2hkyA12 LYS 94 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2hkyA12 LYS 94 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 2hkyA12 GLU 95 H -0.01 0.15 0.15 -0.55 8.60 8.35 2hkyA12 GLU 95 HA -0.03 0.14 0.66 -0.75 4.29 4.30 2hkyA12 GLU 95 HB2 -0.10 0.07 -0.03 -0.04 2.09 1.99 2hkyA12 GLU 95 HB3 -0.08 -0.22 0.12 -0.04 1.99 1.77 2hkyA12 GLU 95 HG2 -0.02 0.01 0.18 -0.04 2.34 2.47 2hkyA12 GLU 95 HG3 -0.02 0.04 -0.26 -0.04 2.34 2.06 2hkyA12 LYS 96 H 0.02 0.33 -0.13 -0.55 8.42 8.09 2hkyA12 LYS 96 HA 0.02 0.14 0.88 -0.75 4.32 4.60 2hkyA12 LYS 96 HB2 0.03 0.02 0.02 -0.04 1.87 1.90 2hkyA12 LYS 96 HB3 0.04 0.00 0.25 -0.04 1.79 2.04 2hkyA12 LYS 96 HG2 0.03 -0.00 -0.22 -0.04 1.46 1.23 2hkyA12 LYS 96 HG3 0.02 0.00 -0.00 -0.04 1.46 1.44 2hkyA12 LYS 96 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.62 2hkyA12 LYS 96 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 2hkyA12 LYS 96 HE2 0.04 0.10 0.00 -0.04 2.99 3.08 2hkyA12 LYS 96 HE3 0.04 -0.08 -0.03 -0.04 2.99 2.88 2hkyA12 ARG 97 H 0.02 0.19 0.06 -0.55 8.46 8.17 2hkyA12 ARG 97 HA 0.05 0.14 0.66 -0.75 4.34 4.44 2hkyA12 ARG 97 HB2 0.05 -0.03 0.04 -0.04 1.90 1.92 2hkyA12 ARG 97 HB3 0.03 -0.04 0.18 -0.04 1.80 1.94 2hkyA12 ARG 97 HG2 0.04 -0.06 -0.20 -0.04 1.67 1.41 2hkyA12 ARG 97 HG3 0.07 0.21 -0.13 -0.04 1.67 1.78 2hkyA12 ARG 97 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.15 2hkyA12 ARG 97 HD3 0.09 0.01 -0.04 -0.04 3.22 3.24 2hkyA12 GLN 98 H 0.06 0.44 0.33 -0.55 8.47 8.75 2hkyA12 GLN 98 HA 0.04 0.19 0.87 -0.75 4.36 4.70 2hkyA12 GLN 98 HB2 0.05 -0.03 -0.03 -0.04 2.15 2.10 2hkyA12 GLN 98 HB3 0.05 -0.03 -0.12 -0.04 2.02 1.88 2hkyA12 GLN 98 HG2 0.04 0.01 -0.06 -0.04 2.40 2.34 2hkyA12 GLN 98 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 2hkyA12 GLN 98 HE21 0.03 0.00 -0.07 -0.04 6.97 6.89 2hkyA12 GLN 98 HE22 0.03 -0.02 -0.10 -0.04 7.69 7.55 2hkyA12 ASN 99 H 0.03 0.21 0.07 -0.55 8.53 8.29 2hkyA12 ASN 99 HA 0.04 0.24 0.88 -0.75 4.76 5.17 2hkyA12 ASN 99 HB2 0.01 0.00 -0.17 -0.04 2.88 2.68 2hkyA12 ASN 99 HB3 0.02 0.03 -0.16 -0.04 2.79 2.64 2hkyA12 ASN 99 HD21 0.02 0.03 -0.09 -0.04 7.03 6.95 2hkyA12 ASN 99 HD22 0.01 0.02 0.02 -0.04 7.74 7.76 2hkyA12 LYS 100 H 0.03 0.48 0.24 -0.55 8.42 8.61 2hkyA12 LYS 100 HA -0.02 0.15 0.62 -0.75 4.32 4.32 2hkyA12 LYS 100 HB2 0.03 -0.12 -0.19 -0.04 1.87 1.55 2hkyA12 LYS 100 HB3 0.01 0.21 0.07 -0.04 1.79 2.04 2hkyA12 LYS 100 HG2 0.02 0.28 -0.44 -0.04 1.46 1.28 2hkyA12 LYS 100 HG3 0.04 -0.19 -0.63 -0.04 1.46 0.64 2hkyA12 LYS 100 HD2 0.05 -0.08 -0.18 -0.04 1.69 1.44 2hkyA12 LYS 100 HD3 0.03 0.26 -0.15 -0.04 1.68 1.78 2hkyA12 LYS 100 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.89 2hkyA12 LYS 100 HE3 0.02 0.07 -0.06 -0.04 2.99 2.98 2hkyA12 SER 101 H -0.06 0.18 0.09 -0.55 8.46 8.13 2hkyA12 SER 101 HA -0.34 0.09 0.83 -0.75 4.49 4.31 2hkyA12 SER 101 HB2 -0.09 -0.05 0.08 -0.04 3.95 3.85 2hkyA12 SER 101 HB3 -0.15 0.20 0.07 -0.04 3.93 4.02 2hkyA12 TYR 102 H -1.01 0.12 0.29 -0.55 8.29 7.14 2hkyA12 TYR 102 HA -0.02 -0.05 0.83 -0.75 4.56 4.57 2hkyA12 TYR 102 HB2 -0.00 0.15 0.25 -0.04 3.06 3.41 2hkyA12 TYR 102 HB3 0.02 -0.05 0.11 -0.04 2.98 3.02 2hkyA12 TYR 102 HD2 -0.02 0.04 -0.30 -0.04 7.15 6.83 2hkyA12 TYR 102 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 2hkyA12 VAL 103 H 0.17 0.76 0.28 -0.55 8.24 8.90 2hkyA12 VAL 103 HA -0.07 0.57 1.04 -0.75 4.13 4.91 2hkyA12 VAL 103 HB 0.01 -0.17 0.08 -0.04 2.12 2.00 2hkyA12 VAL 103 HG13 -0.03 -0.01 -0.40 -0.04 0.97 0.49 2hkyA12 VAL 103 HG23 0.01 0.04 -0.43 -0.04 0.95 0.53 2hkyA12 VAL 104 H 0.02 0.48 0.27 -0.55 8.24 8.46 2hkyA12 VAL 104 HA -0.10 0.01 1.12 -0.75 4.13 4.41 2hkyA12 VAL 104 HB -0.20 -0.02 -0.08 -0.04 2.12 1.78 2hkyA12 VAL 104 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 2hkyA12 VAL 104 HG23 0.01 0.06 -0.21 -0.04 0.95 0.77 2hkyA12 ALA 105 H -0.12 0.57 0.22 -0.55 8.40 8.52 2hkyA12 ALA 105 HA 0.01 0.35 1.08 -0.75 4.34 5.03 2hkyA12 ALA 105 HB3 -0.08 -0.07 0.10 -0.04 1.41 1.33 2hkyA12 CYS 106 H -0.05 0.43 0.35 -0.55 8.50 8.68 2hkyA12 CYS 106 HA -0.09 0.11 1.08 -0.75 4.58 4.92 2hkyA12 CYS 106 HB2 -0.06 -0.12 0.02 -0.04 2.97 2.76 2hkyA12 CYS 106 HB3 -0.06 0.19 0.05 -0.04 2.97 3.12 2hkyA12 LYS 107 H -0.08 0.46 -0.00 -0.55 8.42 8.25 2hkyA12 LYS 107 HA -0.07 0.25 0.70 -0.75 4.32 4.44 2hkyA12 LYS 107 HB2 -0.06 -0.17 -0.13 -0.04 1.87 1.47 2hkyA12 LYS 107 HB3 -0.04 0.06 -0.02 -0.04 1.79 1.75 2hkyA12 LYS 107 HG2 -0.05 0.08 0.11 -0.04 1.46 1.56 2hkyA12 LYS 107 HG3 -0.07 0.09 -0.36 -0.04 1.46 1.08 2hkyA12 LYS 107 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.59 2hkyA12 LYS 107 HD3 -0.05 -0.11 -0.10 -0.04 1.68 1.39 2hkyA12 LYS 107 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.84 2hkyA12 LYS 107 HE3 -0.02 0.07 0.03 -0.04 2.99 3.02 2hkyA12 PRO 108 HA -0.04 -0.01 0.23 -0.51 4.44 4.11 2hkyA12 PRO 108 HB2 0.03 0.09 -0.09 -0.04 2.28 2.27 2hkyA12 PRO 108 HB3 -0.09 0.11 0.05 -0.04 2.02 2.04 2hkyA12 PRO 108 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 2hkyA12 PRO 108 HG3 -0.04 0.10 0.06 -0.04 2.03 2.11 2hkyA12 PRO 108 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 2hkyA12 PRO 108 HD3 -0.09 0.24 0.14 -0.04 3.65 3.91 2hkyA12 PRO 109 HA 0.06 -0.16 0.37 -0.51 4.44 4.20 2hkyA12 PRO 109 HB2 0.12 0.26 0.05 -0.04 2.28 2.67 2hkyA12 PRO 109 HB3 0.18 -0.17 0.09 -0.04 2.02 2.08 2hkyA12 PRO 109 HG2 0.21 0.23 0.05 -0.04 2.03 2.47 2hkyA12 PRO 109 HG3 0.32 -0.20 0.22 -0.04 2.03 2.34 2hkyA12 PRO 109 HD2 0.19 0.32 0.21 -0.04 3.68 4.36 2hkyA12 PRO 109 HD3 0.13 -0.11 0.36 -0.04 3.65 3.99 2hkyA12 GLN 110 H 0.04 -0.11 0.23 -0.55 8.47 8.08 2hkyA12 GLN 110 HA 0.03 0.21 0.37 -0.75 4.36 4.22 2hkyA12 GLN 110 HB2 0.04 -0.47 0.27 -0.04 2.15 1.95 2hkyA12 GLN 110 HB3 0.03 0.20 0.09 -0.04 2.02 2.30 2hkyA12 GLN 110 HG2 0.03 -0.05 0.27 -0.04 2.40 2.61 2hkyA12 GLN 110 HG3 0.04 -0.09 0.20 -0.04 2.39 2.49 2hkyA12 GLN 110 HE21 0.03 -0.01 0.04 -0.04 6.97 7.00 2hkyA12 GLN 110 HE22 0.02 0.09 0.03 -0.04 7.69 7.80 2hkyA12 LYS 111 H 0.04 -0.30 0.10 -0.55 8.42 7.71 2hkyA12 LYS 111 HA 0.04 0.34 0.72 -0.75 4.32 4.66 2hkyA12 LYS 111 HB2 0.03 0.08 -0.00 -0.04 1.87 1.93 2hkyA12 LYS 111 HB3 0.03 0.11 -0.16 -0.04 1.79 1.73 2hkyA12 LYS 111 HG2 0.03 -0.38 0.06 -0.04 1.46 1.13 2hkyA12 LYS 111 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.30 2hkyA12 LYS 111 HD2 0.02 -0.01 -0.15 -0.04 1.69 1.51 2hkyA12 LYS 111 HD3 0.02 0.14 -0.20 -0.04 1.68 1.59 2hkyA12 LYS 111 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.87 2hkyA12 LYS 111 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 2hkyA12 LYS 112 H 0.04 -0.18 0.12 -0.55 8.42 7.85 2hkyA12 LYS 112 HA 0.05 0.22 0.36 -0.75 4.32 4.19 2hkyA12 LYS 112 HB2 0.04 -0.18 0.14 -0.04 1.87 1.84 2hkyA12 LYS 112 HB3 0.06 -0.04 -0.06 -0.04 1.79 1.70 2hkyA12 LYS 112 HG2 0.04 0.03 0.07 -0.04 1.46 1.57 2hkyA12 LYS 112 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.32 2hkyA12 LYS 112 HD2 0.07 -0.08 -0.18 -0.04 1.69 1.45 2hkyA12 LYS 112 HD3 0.06 0.16 0.02 -0.04 1.68 1.88 2hkyA12 LYS 112 HE2 0.06 0.06 -0.01 -0.04 2.99 3.06 2hkyA12 LYS 112 HE3 0.04 0.03 0.02 -0.04 2.99 3.05 2hkyA12 ASP 113 H 0.08 -0.19 -0.37 -0.55 8.40 7.38 2hkyA12 ASP 113 HA 0.21 -0.21 0.28 -0.75 4.63 4.16 2hkyA12 ASP 113 HB2 0.10 0.07 -0.30 -0.04 2.71 2.53 2hkyA12 ASP 113 HB3 0.09 0.27 -0.20 -0.04 2.70 2.82 2hkyA12 SER 114 H 0.31 -0.04 -0.03 -0.55 8.46 8.15 2hkyA12 SER 114 HA 0.16 0.17 0.32 -0.75 4.49 4.38 2hkyA12 SER 114 HB2 0.39 -0.14 0.09 -0.04 3.95 4.25 2hkyA12 SER 114 HB3 0.44 0.04 -0.06 -0.04 3.93 4.31 2hkyA12 GLN 115 H 0.22 -0.28 -0.54 -0.55 8.47 7.32 2hkyA12 GLN 115 HA -0.04 0.24 0.63 -0.75 4.36 4.44 2hkyA12 GLN 115 HB2 -0.50 -0.07 -0.09 -0.04 2.15 1.46 2hkyA12 GLN 115 HB3 -0.15 0.08 0.01 -0.04 2.02 1.93 2hkyA12 GLN 115 HG2 0.03 0.33 -0.51 -0.04 2.40 2.21 2hkyA12 GLN 115 HG3 -0.03 -0.27 -0.46 -0.04 2.39 1.59 2hkyA12 GLN 115 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.86 2hkyA12 GLN 115 HE22 -0.59 -0.11 -0.11 -0.04 7.69 6.84 2hkyA12 GLN 116 H -0.72 -0.10 0.03 -0.55 8.47 7.13 2hkyA12 GLN 116 HA -0.01 0.02 0.25 -0.75 4.36 3.87 2hkyA12 GLN 116 HB2 -0.08 0.01 0.18 -0.04 2.15 2.22 2hkyA12 GLN 116 HB3 -0.07 0.29 0.40 -0.04 2.02 2.60 2hkyA12 GLN 116 HG2 -0.16 0.04 -0.69 -0.04 2.40 1.55 2hkyA12 GLN 116 HG3 -0.27 -0.06 -0.31 -0.04 2.39 1.71 2hkyA12 GLN 116 HE21 -0.12 -0.01 -0.05 -0.04 6.97 6.75 2hkyA12 GLN 116 HE22 -0.07 0.01 -0.02 -0.04 7.69 7.56 2hkyA12 PHE 117 H 0.13 -0.11 0.14 -0.55 8.34 7.94 2hkyA12 PHE 117 HA 0.05 0.20 0.42 -0.75 4.62 4.54 2hkyA12 PHE 117 HB2 0.04 -0.33 0.22 -0.04 3.15 3.04 2hkyA12 PHE 117 HB3 0.04 0.21 -0.07 -0.04 3.06 3.20 2hkyA12 PHE 117 HD2 0.05 0.05 0.08 -0.04 7.28 7.41 2hkyA12 PHE 117 HE2 0.06 -0.09 -0.03 -0.04 7.38 7.28 2hkyA12 PHE 117 HZ 0.09 0.08 -0.10 -0.04 7.32 7.34 2hkyA12 HIS 118 H 0.31 -0.12 0.15 -0.55 8.41 8.21 2hkyA12 HIS 118 HA 0.07 -0.02 0.32 -0.75 4.63 4.24 2hkyA12 HIS 118 HB2 0.04 0.04 -0.21 -0.04 3.26 3.09 2hkyA12 HIS 118 HB3 0.04 0.14 0.35 -0.04 3.20 3.68 2hkyA12 HIS 118 HD2 0.01 0.03 0.05 -0.04 6.97 7.02 2hkyA12 HIS 118 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 2hkyA12 LEU 119 H 0.14 -0.35 0.05 -0.55 8.37 7.66 2hkyA12 LEU 119 HA -0.07 0.01 -0.00 -0.75 4.35 3.53 2hkyA12 LEU 119 HB2 -0.05 0.06 0.06 -0.04 1.64 1.66 2hkyA12 LEU 119 HB3 -0.04 0.27 -0.31 -0.04 1.64 1.52 2hkyA12 LEU 119 HG 0.03 0.04 -0.29 -0.04 1.64 1.37 2hkyA12 LEU 119 HD13 0.12 -0.12 -0.59 -0.04 0.93 0.30 2hkyA12 LEU 119 HD23 -0.04 0.03 -0.18 -0.04 0.89 0.66 2hkyA12 VAL 120 H 0.02 -0.15 0.24 -0.55 8.24 7.80 2hkyA12 VAL 120 HA -0.26 0.05 0.35 -0.75 4.13 3.52 2hkyA12 VAL 120 HB -0.29 0.03 0.04 -0.04 2.12 1.85 2hkyA12 VAL 120 HG13 -0.13 -0.07 0.17 -0.04 0.97 0.90 2hkyA12 VAL 120 HG23 -0.08 -0.08 -0.15 -0.04 0.95 0.60 2hkyA12 PRO 121 HA -0.10 0.31 0.56 -0.51 4.44 4.70 2hkyA12 PRO 121 HB2 -0.09 0.04 -0.00 -0.04 2.28 2.18 2hkyA12 PRO 121 HB3 -0.03 0.14 -0.20 -0.04 2.02 1.89 2hkyA12 PRO 121 HG2 -0.15 0.01 0.15 -0.04 2.03 1.99 2hkyA12 PRO 121 HG3 0.01 -0.03 0.05 -0.04 2.03 2.01 2hkyA12 PRO 121 HD2 -0.33 -0.09 0.16 -0.04 3.68 3.38 2hkyA12 PRO 121 HD3 -0.23 0.17 0.19 -0.04 3.65 3.73 2hkyA12 VAL 122 H -0.18 0.56 0.24 -0.55 8.24 8.31 2hkyA12 VAL 122 HA -0.26 0.07 0.58 -0.75 4.13 3.77 2hkyA12 VAL 122 HB -0.13 -0.20 -0.24 -0.04 2.12 1.50 2hkyA12 VAL 122 HG13 -0.13 0.14 -0.24 -0.04 0.97 0.69 2hkyA12 VAL 122 HG23 -0.25 -0.02 -0.24 -0.04 0.95 0.40 2hkyA12 HIS 123 H -0.34 0.12 -0.00 -0.55 8.41 7.64 2hkyA12 HIS 123 HA -2.31 0.19 0.77 -0.75 4.63 2.54 2hkyA12 HIS 123 HB2 -0.50 -0.03 -0.01 -0.04 3.26 2.68 2hkyA12 HIS 123 HB3 -0.34 -0.06 0.09 -0.04 3.20 2.84 2hkyA12 HIS 123 HD2 -0.18 0.04 -0.63 -0.04 6.97 6.16 2hkyA12 HIS 123 HE1 0.19 -0.00 -0.02 -0.04 7.75 7.88 2hkyA12 LEU 124 H -0.88 0.24 0.11 -0.55 8.37 7.30 2hkyA12 LEU 124 HA -0.25 -0.06 0.55 -0.75 4.35 3.84 2hkyA12 LEU 124 HB2 -0.46 0.01 0.05 -0.04 1.64 1.20 2hkyA12 LEU 124 HB3 -0.77 0.04 0.14 -0.04 1.64 1.01 2hkyA12 LEU 124 HG -0.13 0.07 -0.11 -0.04 1.64 1.43 2hkyA12 LEU 124 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.67 2hkyA12 LEU 124 HD23 -0.03 -0.00 -0.40 -0.04 0.89 0.41 2hkyA12 ASP 125 H -0.05 0.60 0.70 -0.55 8.40 9.10 2hkyA12 ASP 125 HA 0.10 0.03 0.49 -0.75 4.63 4.49 2hkyA12 ASP 125 HB2 -0.00 0.01 -0.01 -0.04 2.71 2.67 2hkyA12 ASP 125 HB3 0.01 -0.03 -0.07 -0.04 2.70 2.57 2hkyA12 ARG 126 H 0.01 0.33 0.23 -0.55 8.46 8.48 2hkyA12 ARG 126 HA 0.04 0.12 0.34 -0.75 4.34 4.08 2hkyA12 ARG 126 HB2 0.04 -0.04 0.12 -0.04 1.90 1.97 2hkyA12 ARG 126 HB3 0.03 0.24 -0.05 -0.04 1.80 1.99 2hkyA12 ARG 126 HG2 0.02 -0.14 -0.27 -0.04 1.67 1.24 2hkyA12 ARG 126 HG3 0.03 0.02 -0.39 -0.04 1.67 1.29 2hkyA12 ARG 126 HD2 0.02 0.04 -0.12 -0.04 3.22 3.12 2hkyA12 ARG 126 HD3 0.02 0.03 -0.20 -0.04 3.22 3.02 2hkyA12 VAL 127 H 0.06 0.25 0.12 -0.55 8.24 8.12 2hkyA12 VAL 127 HA 0.16 0.02 0.93 -0.75 4.13 4.48 2hkyA12 VAL 127 HB 0.07 0.07 -0.06 -0.04 2.12 2.16 2hkyA12 VAL 127 HG13 0.14 -0.02 -0.09 -0.04 0.97 0.96 2hkyA12 VAL 127 HG23 0.08 0.02 -0.16 -0.04 0.95 0.85 2hkyA12 LEU 128 H 0.07 0.14 -0.16 -0.55 8.37 7.87 2hkyA12 LEU 128 HA 0.02 0.19 0.67 -0.75 4.35 4.47 2hkyA12 LEU 128 HB2 0.01 -0.05 -0.10 -0.04 1.64 1.46 2hkyA12 LEU 128 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 2hkyA12 LEU 128 HG 0.01 0.03 -0.06 -0.04 1.64 1.59 2hkyA12 LEU 128 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2hkyA12 LEU 128 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85