============================================================================= 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 99.010 4.936 5.717 -99.200 -91.000 TRP6 11 1.020 97.615 2.991 5.618 -99.200 -91.000 PHE 12 1.000 101.522 4.148 1.156 -99.200 -91.000 HIS 16 0.900 101.561 -0.818 -1.379 -99.200 -91.000 HIS 34 0.900 93.361 4.795 5.906 -99.200 -91.000 PHE 44 1.000 100.289 -5.341 1.123 -99.200 -91.000 HIS 46 0.900 110.159 -10.304 1.459 -99.200 -91.000 PHE 49 1.000 109.329 -1.755 6.571 -99.200 -91.000 HIS 71 0.900 113.797 8.518 -5.015 -99.200 -91.000 HIS 74 0.900 119.381 2.834 -9.698 -99.200 -91.000 TYR 89 0.840 84.443 -1.532 4.778 -99.200 -91.000 TYR 94 0.840 91.923 -7.333 -0.435 -99.200 -91.000 TYR 103 0.840 109.695 -1.418 -5.190 -99.200 -91.000 PHE 118 1.000 114.443 4.949 8.311 -99.200 -91.000 HIS 119 0.900 116.509 14.615 5.593 -99.200 -91.000 HIS 124 0.900 101.367 6.385 -2.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hkyA13 MET 0 HA -0.01 -0.05 0.16 -0.75 4.52 3.87 2hkyA13 MET 0 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.22 2hkyA13 MET 0 HB3 -0.01 -0.01 0.07 -0.04 2.03 2.05 2hkyA13 MET 0 HG2 -0.01 0.09 -0.00 -0.04 2.63 2.66 2hkyA13 MET 0 HG3 -0.01 0.03 0.06 -0.04 2.56 2.60 2hkyA13 MET 0 HE3 -0.02 0.00 -0.05 -0.04 2.10 2.00 2hkyA13 LYS 1 H -0.01 0.18 0.14 -0.55 8.42 8.17 2hkyA13 LYS 1 HA -0.01 0.18 0.82 -0.75 4.32 4.55 2hkyA13 LYS 1 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.83 2hkyA13 LYS 1 HB3 -0.00 -0.08 0.04 -0.04 1.79 1.71 2hkyA13 LYS 1 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.30 2hkyA13 LYS 1 HG3 -0.01 0.29 -0.23 -0.04 1.46 1.47 2hkyA13 LYS 1 HD2 -0.00 -0.14 -0.27 -0.04 1.69 1.23 2hkyA13 LYS 1 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 2hkyA13 LYS 1 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.85 2hkyA13 LYS 1 HE3 -0.00 0.14 -0.16 -0.04 2.99 2.93 2hkyA13 PRO 2 HA -0.04 0.11 0.28 -0.51 4.44 4.28 2hkyA13 PRO 2 HB2 -0.01 -0.13 -0.10 -0.04 2.28 1.99 2hkyA13 PRO 2 HB3 -0.05 0.06 0.11 -0.04 2.02 2.10 2hkyA13 PRO 2 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.00 2hkyA13 PRO 2 HG3 -0.08 0.11 0.08 -0.04 2.03 2.10 2hkyA13 PRO 2 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 2hkyA13 PRO 2 HD3 -0.03 0.23 0.17 -0.04 3.65 3.98 2hkyA13 LYS 3 H -0.02 0.23 0.06 -0.55 8.42 8.13 2hkyA13 LYS 3 HA 0.00 -0.03 0.48 -0.75 4.32 4.02 2hkyA13 LYS 3 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 2hkyA13 LYS 3 HB3 -0.01 0.22 -0.32 -0.04 1.79 1.65 2hkyA13 LYS 3 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.44 2hkyA13 LYS 3 HG3 -0.00 -0.01 -0.22 -0.04 1.46 1.19 2hkyA13 LYS 3 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.60 2hkyA13 LYS 3 HD3 -0.01 0.06 -0.06 -0.04 1.68 1.62 2hkyA13 LYS 3 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2hkyA13 LYS 3 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2hkyA13 GLY 4 H 0.01 0.13 0.08 -0.55 8.43 8.11 2hkyA13 GLY 4 HA2 0.02 0.03 0.34 -0.51 4.01 3.88 2hkyA13 GLY 4 HA3 0.01 0.21 0.50 -0.51 4.01 4.22 2hkyA13 MET 5 H 0.01 -0.06 -0.59 -0.55 8.47 7.28 2hkyA13 MET 5 HA 0.03 0.17 0.63 -0.75 4.52 4.60 2hkyA13 MET 5 HB2 0.01 -0.07 0.08 -0.04 2.15 2.12 2hkyA13 MET 5 HB3 0.08 0.03 0.07 -0.04 2.03 2.17 2hkyA13 MET 5 HG2 0.02 0.22 -0.29 -0.04 2.63 2.54 2hkyA13 MET 5 HG3 -0.00 0.18 -0.48 -0.04 2.56 2.21 2hkyA13 MET 5 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.05 2hkyA13 THR 6 H 0.01 0.15 -0.05 -0.55 8.28 7.84 2hkyA13 THR 6 HA 0.02 0.05 0.37 -0.75 4.39 4.07 2hkyA13 THR 6 HB -0.02 0.11 0.06 -0.04 4.32 4.42 2hkyA13 THR 6 HG23 -0.04 -0.07 0.03 -0.04 1.22 1.10 2hkyA13 SER 7 H 0.02 0.07 0.19 -0.55 8.46 8.19 2hkyA13 SER 7 HA 0.17 0.19 0.40 -0.75 4.49 4.49 2hkyA13 SER 7 HB2 -0.02 -0.11 0.12 -0.04 3.95 3.89 2hkyA13 SER 7 HB3 -0.00 0.09 -0.05 -0.04 3.93 3.92 2hkyA13 SER 8 H -0.08 -0.01 -0.21 -0.55 8.46 7.62 2hkyA13 SER 8 HA -0.17 0.38 0.42 -0.75 4.49 4.37 2hkyA13 SER 8 HB2 -0.24 -0.25 -0.08 -0.04 3.95 3.35 2hkyA13 SER 8 HB3 -0.30 0.09 -0.05 -0.04 3.93 3.62 2hkyA13 GLN 9 H -0.08 -0.13 -0.74 -0.55 8.47 6.98 2hkyA13 GLN 9 HA -0.24 0.06 0.40 -0.75 4.36 3.83 2hkyA13 GLN 9 HB2 -0.01 0.00 -0.11 -0.04 2.15 1.99 2hkyA13 GLN 9 HB3 -0.01 0.15 -0.04 -0.04 2.02 2.08 2hkyA13 GLN 9 HG2 -0.12 -0.09 -0.08 -0.04 2.40 2.08 2hkyA13 GLN 9 HG3 -0.02 -0.16 -0.06 -0.04 2.39 2.11 2hkyA13 GLN 9 HE21 -0.01 0.09 0.00 -0.04 6.97 7.01 2hkyA13 GLN 9 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.69 2hkyA13 TRP 10 H 0.15 0.76 -0.13 -0.55 7.97 8.21 2hkyA13 TRP 10 HA -0.12 0.01 0.39 -0.75 4.62 4.15 2hkyA13 TRP 10 HB2 -0.11 -0.02 0.11 -0.04 3.23 3.16 2hkyA13 TRP 10 HB3 -0.05 0.11 0.16 -0.04 3.23 3.40 2hkyA13 TRP 10 HD1 0.03 -0.04 -0.03 -0.04 7.22 7.14 2hkyA13 TRP 10 HE1 -0.09 -0.01 -0.05 -0.04 10.20 10.00 2hkyA13 TRP 10 HE3 -0.18 -0.03 0.14 -0.04 7.59 7.47 2hkyA13 TRP 10 HZ2 -0.18 0.02 -0.00 -0.04 7.44 7.24 2hkyA13 TRP 10 HZ3 -0.12 0.01 -0.13 -0.04 7.13 6.85 2hkyA13 TRP 10 HH2 -0.02 -0.02 0.04 -0.04 7.19 7.15 2hkyA13 PHE 11 H -0.14 0.42 -0.48 -0.55 8.34 7.60 2hkyA13 PHE 11 HA -1.18 0.05 0.54 -0.75 4.62 3.28 2hkyA13 PHE 11 HB2 -0.43 -0.03 0.14 -0.04 3.15 2.79 2hkyA13 PHE 11 HB3 -0.45 0.04 0.06 -0.04 3.06 2.67 2hkyA13 PHE 11 HD2 -0.59 -0.05 -0.06 -0.04 7.28 6.54 2hkyA13 PHE 11 HE2 -0.60 -0.02 -0.01 -0.04 7.38 6.71 2hkyA13 PHE 11 HZ -0.88 0.00 0.04 -0.04 7.32 6.43 2hkyA13 LYS 12 H -0.29 0.45 -0.29 -0.55 8.42 7.74 2hkyA13 LYS 12 HA -0.20 0.10 0.62 -0.75 4.32 4.09 2hkyA13 LYS 12 HB2 -0.91 -0.12 0.14 -0.04 1.87 0.93 2hkyA13 LYS 12 HB3 -0.83 0.13 0.15 -0.04 1.79 1.20 2hkyA13 LYS 12 HG2 -0.47 -0.16 0.09 -0.04 1.46 0.87 2hkyA13 LYS 12 HG3 -0.23 0.31 0.17 -0.04 1.46 1.68 2hkyA13 LYS 12 HD2 -0.03 0.02 -0.49 -0.04 1.69 1.15 2hkyA13 LYS 12 HD3 -0.03 -0.09 -0.05 -0.04 1.68 1.47 2hkyA13 LYS 12 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.93 2hkyA13 LYS 12 HE3 0.06 0.00 -0.06 -0.04 2.99 2.94 2hkyA13 ILE 13 H -0.22 0.39 -0.16 -0.55 8.25 7.72 2hkyA13 ILE 13 HA 0.02 0.07 0.62 -0.75 4.18 4.13 2hkyA13 ILE 13 HB 0.14 0.04 -0.01 -0.04 1.89 2.02 2hkyA13 ILE 13 HG12 -0.01 -0.03 0.10 -0.04 1.49 1.51 2hkyA13 ILE 13 HG13 0.01 0.15 0.24 -0.04 1.21 1.57 2hkyA13 ILE 13 HG23 0.06 -0.02 0.05 -0.04 0.93 0.98 2hkyA13 ILE 13 HD13 0.20 -0.04 -0.05 -0.04 0.88 0.96 2hkyA13 GLN 14 H -0.55 0.11 -0.39 -0.55 8.47 7.09 2hkyA13 GLN 14 HA -0.29 0.16 0.69 -0.75 4.36 4.16 2hkyA13 GLN 14 HB2 -1.21 -0.06 0.10 -0.04 2.15 0.94 2hkyA13 GLN 14 HB3 -2.15 0.29 0.21 -0.04 2.02 0.33 2hkyA13 GLN 14 HG2 -1.33 0.12 -0.29 -0.04 2.40 0.87 2hkyA13 GLN 14 HG3 -0.76 -0.05 0.02 -0.04 2.39 1.56 2hkyA13 GLN 14 HE21 -0.65 -0.01 0.04 -0.04 6.97 6.31 2hkyA13 GLN 14 HE22 -0.66 -0.03 0.01 -0.04 7.69 6.96 2hkyA13 HIS 15 H -0.32 0.02 -0.44 -0.55 8.41 7.13 2hkyA13 HIS 15 HA -1.53 0.25 0.70 -0.75 4.63 3.30 2hkyA13 HIS 15 HB2 -0.46 0.12 -0.05 -0.04 3.26 2.84 2hkyA13 HIS 15 HB3 -0.26 -0.17 0.18 -0.04 3.20 2.91 2hkyA13 HIS 15 HD2 -0.25 -0.20 -0.13 -0.04 6.97 6.35 2hkyA13 HIS 15 HE1 -0.24 -0.18 0.13 -0.04 7.75 7.42 2hkyA13 MET 16 H 0.17 0.27 -0.01 -0.55 8.47 8.35 2hkyA13 MET 16 HA 0.21 0.08 1.01 -0.75 4.52 5.06 2hkyA13 MET 16 HB2 0.44 -0.14 0.14 -0.04 2.15 2.55 2hkyA13 MET 16 HB3 0.11 -0.06 0.36 -0.04 2.03 2.40 2hkyA13 MET 16 HG2 0.14 -0.06 0.01 -0.04 2.63 2.68 2hkyA13 MET 16 HG3 0.17 -0.04 0.25 -0.04 2.56 2.90 2hkyA13 MET 16 HE3 0.09 0.06 -0.30 -0.04 2.10 1.91 2hkyA13 GLN 17 H 0.10 0.56 0.42 -0.55 8.47 9.00 2hkyA13 GLN 17 HA 0.04 0.12 0.78 -0.75 4.36 4.54 2hkyA13 GLN 17 HB2 0.17 -0.12 -0.47 -0.04 2.15 1.68 2hkyA13 GLN 17 HB3 0.16 0.02 -0.58 -0.04 2.02 1.57 2hkyA13 GLN 17 HG2 0.17 -0.02 0.01 -0.04 2.40 2.53 2hkyA13 GLN 17 HG3 0.05 -0.06 -0.16 -0.04 2.39 2.19 2hkyA13 GLN 17 HE21 0.15 -0.04 -0.12 -0.04 6.97 6.93 2hkyA13 GLN 17 HE22 0.01 0.06 -0.17 -0.04 7.69 7.56 2hkyA13 PRO 18 HA -1.07 0.03 0.27 -0.51 4.44 3.17 2hkyA13 PRO 18 HB2 -0.16 0.07 -0.10 -0.04 2.28 2.05 2hkyA13 PRO 18 HB3 -0.32 -0.00 0.02 -0.04 2.02 1.68 2hkyA13 PRO 18 HG2 -0.35 0.01 0.02 -0.04 2.03 1.66 2hkyA13 PRO 18 HG3 -0.38 -0.04 -0.15 -0.04 2.03 1.42 2hkyA13 PRO 18 HD2 0.06 0.03 0.04 -0.04 3.68 3.77 2hkyA13 PRO 18 HD3 -0.09 0.23 0.41 -0.04 3.65 4.16 2hkyA13 SER 19 H -0.04 -0.02 -0.94 -0.55 8.46 6.91 2hkyA13 SER 19 HA 0.02 0.04 0.28 -0.75 4.49 4.08 2hkyA13 SER 19 HB2 -0.01 -0.13 -0.39 -0.04 3.95 3.38 2hkyA13 SER 19 HB3 0.01 -0.05 0.19 -0.04 3.93 4.04 2hkyA13 PRO 20 HA 0.00 0.15 0.44 -0.51 4.44 4.53 2hkyA13 PRO 20 HB2 -0.14 -0.18 0.03 -0.04 2.28 1.95 2hkyA13 PRO 20 HB3 -0.01 0.24 0.11 -0.04 2.02 2.32 2hkyA13 PRO 20 HG2 -0.20 -0.19 -0.10 -0.04 2.03 1.50 2hkyA13 PRO 20 HG3 -0.19 0.28 0.11 -0.04 2.03 2.19 2hkyA13 PRO 20 HD2 -0.03 0.10 0.08 -0.04 3.68 3.79 2hkyA13 PRO 20 HD3 -0.02 -0.06 -0.07 -0.04 3.65 3.47 2hkyA13 GLN 21 H -0.05 0.18 -0.03 -0.55 8.47 8.03 2hkyA13 GLN 21 HA -0.03 0.24 0.82 -0.75 4.36 4.64 2hkyA13 GLN 21 HB2 -0.02 -0.00 0.08 -0.04 2.15 2.18 2hkyA13 GLN 21 HB3 -0.01 -0.02 0.20 -0.04 2.02 2.15 2hkyA13 GLN 21 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 2hkyA13 GLN 21 HG3 -0.00 0.02 -0.21 -0.04 2.39 2.15 2hkyA13 GLN 21 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 2hkyA13 GLN 21 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2hkyA13 ALA 22 H -0.08 0.27 -0.47 -0.55 8.40 7.58 2hkyA13 ALA 22 HA -0.10 0.05 0.35 -0.75 4.34 3.89 2hkyA13 ALA 22 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 2hkyA13 CYS 23 H -0.19 0.20 0.03 -0.55 8.50 7.98 2hkyA13 CYS 23 HA -0.54 0.10 0.20 -0.75 4.58 3.59 2hkyA13 CYS 23 HB2 -0.06 -0.03 -0.32 -0.04 2.97 2.51 2hkyA13 CYS 23 HB3 -0.18 0.10 -0.13 -0.04 2.97 2.72 2hkyA13 ASN 24 H -0.03 0.02 -0.60 -0.55 8.53 7.38 2hkyA13 ASN 24 HA 0.22 -0.12 0.42 -0.75 4.76 4.52 2hkyA13 ASN 24 HB2 0.02 0.06 0.10 -0.04 2.88 3.02 2hkyA13 ASN 24 HB3 0.09 0.01 0.16 -0.04 2.79 3.01 2hkyA13 ASN 24 HD21 0.04 -0.09 0.09 -0.04 7.03 7.03 2hkyA13 ASN 24 HD22 0.03 -0.01 0.15 -0.04 7.74 7.86 2hkyA13 SER 25 H -0.03 0.33 0.01 -0.55 8.46 8.23 2hkyA13 SER 25 HA 0.01 0.07 0.60 -0.75 4.49 4.41 2hkyA13 SER 25 HB2 -0.01 0.03 0.25 -0.04 3.95 4.18 2hkyA13 SER 25 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.97 2hkyA13 ALA 26 H -0.11 0.82 -0.17 -0.55 8.40 8.40 2hkyA13 ALA 26 HA 0.01 0.05 0.39 -0.75 4.34 4.04 2hkyA13 ALA 26 HB3 -0.24 0.01 -0.16 -0.04 1.41 0.99 2hkyA13 MET 27 H -0.14 0.65 -0.37 -0.55 8.47 8.07 2hkyA13 MET 27 HA -0.04 0.07 0.49 -0.75 4.52 4.29 2hkyA13 MET 27 HB2 -0.62 -0.04 -0.04 -0.04 2.15 1.41 2hkyA13 MET 27 HB3 -0.66 0.18 0.01 -0.04 2.03 1.52 2hkyA13 MET 27 HG2 -1.73 -0.07 -0.23 -0.04 2.63 0.56 2hkyA13 MET 27 HG3 -0.54 0.00 -0.20 -0.04 2.56 1.78 2hkyA13 MET 27 HE3 0.11 -0.03 0.00 -0.04 2.10 2.14 2hkyA13 LYS 28 H -0.03 0.21 -0.45 -0.55 8.42 7.60 2hkyA13 LYS 28 HA 0.06 0.01 0.40 -0.75 4.32 4.04 2hkyA13 LYS 28 HB2 0.02 0.18 0.27 -0.04 1.87 2.30 2hkyA13 LYS 28 HB3 0.03 -0.06 0.04 -0.04 1.79 1.77 2hkyA13 LYS 28 HG2 0.05 0.50 0.25 -0.04 1.46 2.21 2hkyA13 LYS 28 HG3 0.03 -0.10 0.03 -0.04 1.46 1.37 2hkyA13 LYS 28 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2hkyA13 LYS 28 HD3 0.04 -0.05 0.04 -0.04 1.68 1.66 2hkyA13 LYS 28 HE2 0.14 -0.11 -0.08 -0.04 2.99 2.90 2hkyA13 LYS 28 HE3 0.16 0.18 0.06 -0.04 2.99 3.35 2hkyA13 ASN 29 H 0.06 0.45 -0.38 -0.55 8.53 8.12 2hkyA13 ASN 29 HA 0.09 0.03 0.47 -0.75 4.76 4.59 2hkyA13 ASN 29 HB2 0.09 -0.01 0.11 -0.04 2.88 3.03 2hkyA13 ASN 29 HB3 0.16 0.23 0.09 -0.04 2.79 3.22 2hkyA13 ASN 29 HD21 0.07 -0.00 0.05 -0.04 7.03 7.10 2hkyA13 ASN 29 HD22 0.07 -0.02 0.02 -0.04 7.74 7.77 2hkyA13 ILE 30 H 0.14 0.31 -0.32 -0.55 8.25 7.83 2hkyA13 ILE 30 HA 0.48 0.05 0.53 -0.75 4.18 4.48 2hkyA13 ILE 30 HB 0.11 0.08 0.15 -0.04 1.89 2.19 2hkyA13 ILE 30 HG12 0.24 -0.05 0.04 -0.04 1.49 1.69 2hkyA13 ILE 30 HG13 0.11 0.18 0.27 -0.04 1.21 1.73 2hkyA13 ILE 30 HG23 0.31 -0.02 0.10 -0.04 0.93 1.28 2hkyA13 ILE 30 HD13 -0.10 -0.01 0.10 -0.04 0.88 0.83 2hkyA13 ASN 31 H 0.12 0.46 -0.21 -0.55 8.53 8.36 2hkyA13 ASN 31 HA 0.11 0.22 0.53 -0.75 4.76 4.86 2hkyA13 ASN 31 HB2 0.41 -0.08 -0.17 -0.04 2.88 2.99 2hkyA13 ASN 31 HB3 0.17 0.06 0.07 -0.04 2.79 3.05 2hkyA13 ASN 31 HD21 -0.05 0.31 0.02 -0.04 7.03 7.28 2hkyA13 ASN 31 HD22 -0.08 -0.05 -0.06 -0.04 7.74 7.51 2hkyA13 LYS 32 H 0.11 0.26 -0.58 -0.55 8.42 7.66 2hkyA13 LYS 32 HA 0.11 0.09 0.62 -0.75 4.32 4.39 2hkyA13 LYS 32 HB2 0.05 -0.06 0.09 -0.04 1.87 1.91 2hkyA13 LYS 32 HB3 0.07 0.13 0.15 -0.04 1.79 2.10 2hkyA13 LYS 32 HG2 0.05 -0.08 0.13 -0.04 1.46 1.52 2hkyA13 LYS 32 HG3 0.07 0.09 0.13 -0.04 1.46 1.70 2hkyA13 LYS 32 HD2 0.01 -0.00 -0.41 -0.04 1.69 1.25 2hkyA13 LYS 32 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.56 2hkyA13 LYS 32 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2hkyA13 LYS 32 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2hkyA13 HIS 33 H 0.08 0.31 -0.09 -0.55 8.41 8.17 2hkyA13 HIS 33 HA -0.12 0.13 0.68 -0.75 4.63 4.56 2hkyA13 HIS 33 HB2 -0.35 -0.04 0.11 -0.04 3.26 2.94 2hkyA13 HIS 33 HB3 -0.30 0.10 0.17 -0.04 3.20 3.13 2hkyA13 HIS 33 HD2 -0.10 -0.00 0.10 -0.04 6.97 6.93 2hkyA13 HIS 33 HE1 -0.18 -0.04 -0.04 -0.04 7.75 7.46 2hkyA13 THR 34 H -0.23 0.30 -0.16 -0.55 8.28 7.64 2hkyA13 THR 34 HA -0.52 0.14 0.76 -0.75 4.39 4.01 2hkyA13 THR 34 HB -0.20 -0.07 0.11 -0.04 4.32 4.11 2hkyA13 THR 34 HG23 -0.38 0.01 0.03 -0.04 1.22 0.85 2hkyA13 LYS 35 H -0.13 0.13 -0.49 -0.55 8.42 7.37 2hkyA13 LYS 35 HA -0.10 0.08 0.32 -0.75 4.32 3.87 2hkyA13 LYS 35 HB2 -0.23 0.14 0.04 -0.04 1.87 1.78 2hkyA13 LYS 35 HB3 -0.16 -0.09 0.14 -0.04 1.79 1.63 2hkyA13 LYS 35 HG2 -0.15 0.00 -0.71 -0.04 1.46 0.56 2hkyA13 LYS 35 HG3 -0.09 -0.06 -0.14 -0.04 1.46 1.13 2hkyA13 LYS 35 HD2 0.02 -0.09 0.02 -0.04 1.69 1.60 2hkyA13 LYS 35 HD3 -0.03 0.17 -0.11 -0.04 1.68 1.67 2hkyA13 LYS 35 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.90 2hkyA13 LYS 35 HE3 -0.03 -0.10 -0.02 -0.04 2.99 2.80 2hkyA13 ARG 36 H -0.29 0.13 -0.35 -0.55 8.46 7.39 2hkyA13 ARG 36 HA -1.04 -0.01 0.47 -0.75 4.34 3.01 2hkyA13 ARG 36 HB2 -0.33 0.12 -0.03 -0.04 1.90 1.62 2hkyA13 ARG 36 HB3 -0.22 0.09 -0.24 -0.04 1.80 1.39 2hkyA13 ARG 36 HG2 -0.07 0.01 -0.17 -0.04 1.67 1.40 2hkyA13 ARG 36 HG3 -0.02 -0.09 -0.71 -0.04 1.67 0.81 2hkyA13 ARG 36 HD2 0.06 -0.08 -0.05 -0.04 3.22 3.11 2hkyA13 ARG 36 HD3 -0.09 0.04 0.07 -0.04 3.22 3.19 2hkyA13 CYS 37 H 0.21 0.14 0.10 -0.55 8.50 8.39 2hkyA13 CYS 37 HA 0.23 0.15 0.75 -0.75 4.58 4.96 2hkyA13 CYS 37 HB2 0.22 0.19 0.39 -0.04 2.97 3.73 2hkyA13 CYS 37 HB3 0.38 -0.10 0.11 -0.04 2.97 3.31 2hkyA13 LYS 38 H 0.11 0.36 0.04 -0.55 8.42 8.38 2hkyA13 LYS 38 HA 0.07 0.05 0.26 -0.75 4.32 3.95 2hkyA13 LYS 38 HB2 0.09 -0.03 0.04 -0.04 1.87 1.93 2hkyA13 LYS 38 HB3 0.09 0.08 0.11 -0.04 1.79 2.03 2hkyA13 LYS 38 HG2 0.06 0.05 0.08 -0.04 1.46 1.61 2hkyA13 LYS 38 HG3 0.07 0.03 0.08 -0.04 1.46 1.60 2hkyA13 LYS 38 HD2 0.06 -0.01 0.10 -0.04 1.69 1.80 2hkyA13 LYS 38 HD3 0.04 0.00 0.03 -0.04 1.68 1.71 2hkyA13 LYS 38 HE2 0.09 0.00 0.05 -0.04 2.99 3.09 2hkyA13 LYS 38 HE3 0.07 -0.02 0.03 -0.04 2.99 3.04 2hkyA13 ASP 39 H 0.29 -0.08 -1.10 -0.55 8.40 6.95 2hkyA13 ASP 39 HA 0.09 -0.06 0.36 -0.75 4.63 4.26 2hkyA13 ASP 39 HB2 0.07 0.03 -0.27 -0.04 2.71 2.50 2hkyA13 ASP 39 HB3 0.07 0.06 0.32 -0.04 2.70 3.11 2hkyA13 LEU 40 H 0.17 0.22 -0.90 -0.55 8.37 7.32 2hkyA13 LEU 40 HA 0.22 -0.00 0.71 -0.75 4.35 4.52 2hkyA13 LEU 40 HB2 0.09 0.02 -0.20 -0.04 1.64 1.52 2hkyA13 LEU 40 HB3 0.09 -0.00 -0.09 -0.04 1.64 1.60 2hkyA13 LEU 40 HG 0.07 -0.02 -0.02 -0.04 1.64 1.63 2hkyA13 LEU 40 HD13 0.10 -0.05 0.06 -0.04 0.93 1.00 2hkyA13 LEU 40 HD23 0.08 -0.07 0.13 -0.04 0.89 0.99 2hkyA13 ASN 41 H 0.16 0.52 0.07 -0.55 8.53 8.73 2hkyA13 ASN 41 HA -0.03 0.11 0.71 -0.75 4.76 4.80 2hkyA13 ASN 41 HB2 0.09 -0.12 -0.08 -0.04 2.88 2.73 2hkyA13 ASN 41 HB3 -0.11 0.18 -0.01 -0.04 2.79 2.81 2hkyA13 ASN 41 HD21 -0.08 0.08 0.11 -0.04 7.03 7.09 2hkyA13 ASN 41 HD22 0.01 -0.11 0.01 -0.04 7.74 7.60 2hkyA13 THR 42 H -0.19 0.18 0.17 -0.55 8.28 7.89 2hkyA13 THR 42 HA 0.01 -0.03 1.07 -0.75 4.39 4.69 2hkyA13 THR 42 HB 0.00 0.03 -0.06 -0.04 4.32 4.25 2hkyA13 THR 42 HG23 0.06 -0.00 -0.03 -0.04 1.22 1.21 2hkyA13 PHE 43 H 0.07 0.62 0.37 -0.55 8.34 8.86 2hkyA13 PHE 43 HA -0.38 0.26 0.80 -0.75 4.62 4.54 2hkyA13 PHE 43 HB2 -0.10 -0.03 -0.10 -0.04 3.15 2.88 2hkyA13 PHE 43 HB3 -0.09 -0.01 -0.57 -0.04 3.06 2.34 2hkyA13 PHE 43 HD2 -0.18 -0.00 -0.44 -0.04 7.28 6.62 2hkyA13 PHE 43 HE2 -0.18 0.04 -0.35 -0.04 7.38 6.84 2hkyA13 PHE 43 HZ -0.20 -0.02 -0.35 -0.04 7.32 6.71 2hkyA13 LEU 44 H 0.09 0.60 0.28 -0.55 8.37 8.80 2hkyA13 LEU 44 HA 0.15 0.06 0.99 -0.75 4.35 4.80 2hkyA13 LEU 44 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 2hkyA13 LEU 44 HB3 0.11 -0.03 0.02 -0.04 1.64 1.70 2hkyA13 LEU 44 HG -0.08 0.05 -0.24 -0.04 1.64 1.32 2hkyA13 LEU 44 HD13 -1.28 0.00 -0.08 -0.04 0.93 -0.47 2hkyA13 LEU 44 HD23 0.03 0.04 -0.14 -0.04 0.89 0.78 2hkyA13 HIS 45 H 0.24 0.26 -0.03 -0.55 8.41 8.33 2hkyA13 HIS 45 HA 0.05 0.03 0.80 -0.75 4.63 4.75 2hkyA13 HIS 45 HB2 0.05 0.02 0.03 -0.04 3.26 3.32 2hkyA13 HIS 45 HB3 0.05 0.02 0.33 -0.04 3.20 3.56 2hkyA13 HIS 45 HD2 0.01 0.07 -0.23 -0.04 6.97 6.77 2hkyA13 HIS 45 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 2hkyA13 GLU 46 H -0.02 0.28 -0.20 -0.55 8.60 8.12 2hkyA13 GLU 46 HA 0.02 0.22 0.71 -0.75 4.29 4.48 2hkyA13 GLU 46 HB2 0.14 0.07 -0.28 -0.04 2.09 1.97 2hkyA13 GLU 46 HB3 0.13 -0.05 -0.09 -0.04 1.99 1.94 2hkyA13 GLU 46 HG2 0.09 0.00 -0.22 -0.04 2.34 2.18 2hkyA13 GLU 46 HG3 0.03 -0.05 -0.11 -0.04 2.34 2.16 2hkyA13 PRO 47 HA -0.65 0.11 0.47 -0.51 4.44 3.86 2hkyA13 PRO 47 HB2 -0.12 -0.15 0.11 -0.04 2.28 2.08 2hkyA13 PRO 47 HB3 -0.22 0.16 0.15 -0.04 2.02 2.07 2hkyA13 PRO 47 HG2 -0.04 -0.03 0.16 -0.04 2.03 2.08 2hkyA13 PRO 47 HG3 -0.07 0.16 0.11 -0.04 2.03 2.19 2hkyA13 PRO 47 HD2 -0.02 0.14 0.24 -0.04 3.68 4.00 2hkyA13 PRO 47 HD3 -0.09 0.24 0.14 -0.04 3.65 3.91 2hkyA13 PHE 48 H -1.76 0.25 0.25 -0.55 8.34 6.53 2hkyA13 PHE 48 HA -0.06 0.11 0.35 -0.75 4.62 4.27 2hkyA13 PHE 48 HB2 -0.08 -0.01 -0.00 -0.04 3.15 3.01 2hkyA13 PHE 48 HB3 -0.18 0.06 0.13 -0.04 3.06 3.03 2hkyA13 PHE 48 HD2 -0.04 0.02 0.07 -0.04 7.28 7.30 2hkyA13 PHE 48 HE2 -0.03 0.04 0.07 -0.04 7.38 7.42 2hkyA13 PHE 48 HZ -0.03 0.06 0.02 -0.04 7.32 7.33 2hkyA13 SER 49 H 0.01 -0.06 -1.04 -0.55 8.46 6.82 2hkyA13 SER 49 HA 0.35 0.08 0.50 -0.75 4.49 4.66 2hkyA13 SER 49 HB2 0.06 0.01 0.03 -0.04 3.95 4.00 2hkyA13 SER 49 HB3 0.12 0.06 0.02 -0.04 3.93 4.09 2hkyA13 SER 50 H 0.02 0.57 0.09 -0.55 8.46 8.60 2hkyA13 SER 50 HA 0.06 0.15 0.62 -0.75 4.49 4.56 2hkyA13 SER 50 HB2 0.02 -0.01 0.15 -0.04 3.95 4.06 2hkyA13 SER 50 HB3 0.05 0.02 -0.06 -0.04 3.93 3.90 2hkyA13 VAL 51 H 0.05 0.52 -0.20 -0.55 8.24 8.06 2hkyA13 VAL 51 HA 0.12 0.06 0.31 -0.75 4.13 3.87 2hkyA13 VAL 51 HB 0.09 0.04 -0.11 -0.04 2.12 2.10 2hkyA13 VAL 51 HG13 0.10 0.01 -0.04 -0.04 0.97 0.99 2hkyA13 VAL 51 HG23 0.07 -0.09 -0.43 -0.04 0.95 0.46 2hkyA13 ALA 52 H 0.08 0.16 -0.72 -0.55 8.40 7.38 2hkyA13 ALA 52 HA -0.02 0.04 0.30 -0.75 4.34 3.91 2hkyA13 ALA 52 HB3 0.16 -0.04 0.10 -0.04 1.41 1.58 2hkyA13 ALA 53 H 0.09 0.31 -0.30 -0.55 8.40 7.97 2hkyA13 ALA 53 HA 0.06 0.07 0.28 -0.75 4.34 3.99 2hkyA13 ALA 53 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 2hkyA13 THR 54 H 0.06 0.45 -0.51 -0.55 8.28 7.74 2hkyA13 THR 54 HA 0.06 -0.04 0.35 -0.75 4.39 4.00 2hkyA13 THR 54 HB 0.12 0.16 0.08 -0.04 4.32 4.64 2hkyA13 THR 54 HG23 0.09 -0.04 -0.04 -0.04 1.22 1.19 2hkyA13 CYS 55 H -0.02 0.48 -0.52 -0.55 8.50 7.90 2hkyA13 CYS 55 HA -0.14 0.05 0.40 -0.75 4.58 4.13 2hkyA13 CYS 55 HB2 -0.10 -0.04 0.01 -0.04 2.97 2.79 2hkyA13 CYS 55 HB3 -0.22 0.11 0.03 -0.04 2.97 2.86 2hkyA13 GLN 56 H 0.00 0.22 -1.22 -0.55 8.47 6.93 2hkyA13 GLN 56 HA -0.07 0.13 0.78 -0.75 4.36 4.44 2hkyA13 GLN 56 HB2 0.00 -0.04 -0.10 -0.04 2.15 1.98 2hkyA13 GLN 56 HB3 0.06 0.06 0.01 -0.04 2.02 2.11 2hkyA13 GLN 56 HG2 0.09 -0.05 0.05 -0.04 2.40 2.44 2hkyA13 GLN 56 HG3 0.05 0.01 0.05 -0.04 2.39 2.45 2hkyA13 GLN 56 HE21 0.05 0.06 -0.12 -0.04 6.97 6.92 2hkyA13 GLN 56 HE22 0.06 -0.07 -0.06 -0.04 7.69 7.57 2hkyA13 THR 57 H 0.26 0.23 -0.01 -0.55 8.28 8.21 2hkyA13 THR 57 HA 0.12 0.03 0.48 -0.75 4.39 4.26 2hkyA13 THR 57 HB -0.16 -0.10 0.10 -0.04 4.32 4.12 2hkyA13 THR 57 HG23 -0.02 -0.02 0.06 -0.04 1.22 1.20 2hkyA13 PRO 58 HA -0.07 -0.05 0.35 -0.51 4.44 4.17 2hkyA13 PRO 58 HB2 -0.04 0.01 0.14 -0.04 2.28 2.35 2hkyA13 PRO 58 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.06 2hkyA13 PRO 58 HG2 0.11 0.00 0.10 -0.04 2.03 2.21 2hkyA13 PRO 58 HG3 0.05 0.01 0.12 -0.04 2.03 2.17 2hkyA13 PRO 58 HD2 0.11 0.06 0.21 -0.04 3.68 4.03 2hkyA13 PRO 58 HD3 0.10 0.14 0.21 -0.04 3.65 4.06 2hkyA13 LYS 59 H -0.26 0.01 0.12 -0.55 8.42 7.73 2hkyA13 LYS 59 HA -0.50 0.18 0.57 -0.75 4.32 3.82 2hkyA13 LYS 59 HB2 -0.19 -0.52 0.08 -0.04 1.87 1.21 2hkyA13 LYS 59 HB3 -0.74 0.18 0.03 -0.04 1.79 1.22 2hkyA13 LYS 59 HG2 -0.12 -0.13 -0.09 -0.04 1.46 1.07 2hkyA13 LYS 59 HG3 -0.06 0.05 -0.00 -0.04 1.46 1.40 2hkyA13 LYS 59 HD2 0.08 0.10 0.03 -0.04 1.69 1.86 2hkyA13 LYS 59 HD3 -0.17 0.07 0.01 -0.04 1.68 1.55 2hkyA13 LYS 59 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2hkyA13 LYS 59 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 2hkyA13 ILE 60 H -0.12 0.11 0.11 -0.55 8.25 7.80 2hkyA13 ILE 60 HA -0.06 0.15 0.54 -0.75 4.18 4.06 2hkyA13 ILE 60 HB -0.04 0.02 -0.23 -0.04 1.89 1.61 2hkyA13 ILE 60 HG12 -0.08 0.19 -0.47 -0.04 1.49 1.08 2hkyA13 ILE 60 HG13 -0.07 -0.16 -0.18 -0.04 1.21 0.75 2hkyA13 ILE 60 HG23 -0.04 0.08 -0.07 -0.04 0.93 0.85 2hkyA13 ILE 60 HD13 -0.02 -0.00 -0.22 -0.04 0.88 0.60 2hkyA13 ALA 61 H -0.03 0.26 0.01 -0.55 8.40 8.09 2hkyA13 ALA 61 HA -0.03 -0.18 0.25 -0.75 4.34 3.63 2hkyA13 ALA 61 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.34 2hkyA13 CYS 62 H -0.03 -0.12 0.54 -0.55 8.50 8.35 2hkyA13 CYS 62 HA -0.03 0.15 0.29 -0.75 4.58 4.24 2hkyA13 CYS 62 HB2 -0.04 -0.24 0.29 -0.04 2.97 2.94 2hkyA13 CYS 62 HB3 -0.05 0.17 0.10 -0.04 2.97 3.15 2hkyA13 LYS 63 H -0.04 -0.01 0.09 -0.55 8.42 7.91 2hkyA13 LYS 63 HA -0.03 0.16 0.41 -0.75 4.32 4.11 2hkyA13 LYS 63 HB2 -0.03 -0.22 0.19 -0.04 1.87 1.77 2hkyA13 LYS 63 HB3 -0.02 0.12 0.04 -0.04 1.79 1.89 2hkyA13 LYS 63 HG2 -0.04 0.09 0.05 -0.04 1.46 1.53 2hkyA13 LYS 63 HG3 -0.05 -0.07 0.09 -0.04 1.46 1.39 2hkyA13 LYS 63 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.62 2hkyA13 LYS 63 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 2hkyA13 LYS 63 HE2 -0.03 0.03 0.01 -0.04 2.99 2.95 2hkyA13 LYS 63 HE3 -0.03 0.04 0.01 -0.04 2.99 2.96 2hkyA13 ASN 64 H -0.02 -0.12 -0.02 -0.55 8.53 7.82 2hkyA13 ASN 64 HA -0.01 0.29 0.53 -0.75 4.76 4.81 2hkyA13 ASN 64 HB2 -0.01 -0.07 -0.06 -0.04 2.88 2.70 2hkyA13 ASN 64 HB3 -0.01 0.02 0.18 -0.04 2.79 2.93 2hkyA13 ASN 64 HD21 -0.01 -0.08 -0.14 -0.04 7.03 6.76 2hkyA13 ASN 64 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 2hkyA13 GLY 65 H -0.02 -0.28 -0.09 -0.55 8.43 7.49 2hkyA13 GLY 65 HA2 -0.02 0.05 0.23 -0.51 4.01 3.76 2hkyA13 GLY 65 HA3 -0.01 0.27 0.66 -0.51 4.01 4.42 2hkyA13 ASP 66 H -0.02 -0.32 0.08 -0.55 8.40 7.59 2hkyA13 ASP 66 HA -0.02 0.23 0.45 -0.75 4.63 4.54 2hkyA13 ASP 66 HB2 -0.03 -0.35 0.24 -0.04 2.71 2.54 2hkyA13 ASP 66 HB3 -0.03 0.03 0.02 -0.04 2.70 2.69 2hkyA13 LYS 67 H -0.03 -0.34 0.06 -0.55 8.42 7.56 2hkyA13 LYS 67 HA -0.04 0.06 0.00 -0.75 4.32 3.59 2hkyA13 LYS 67 HB2 -0.01 0.22 0.26 -0.04 1.87 2.29 2hkyA13 LYS 67 HB3 -0.03 -0.01 -0.02 -0.04 1.79 1.69 2hkyA13 LYS 67 HG2 -0.02 -0.33 -0.63 -0.04 1.46 0.43 2hkyA13 LYS 67 HG3 -0.01 0.36 -0.66 -0.04 1.46 1.10 2hkyA13 LYS 67 HD2 -0.01 0.05 -0.09 -0.04 1.69 1.59 2hkyA13 LYS 67 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.58 2hkyA13 LYS 67 HE2 -0.03 -0.08 -0.20 -0.04 2.99 2.64 2hkyA13 LYS 67 HE3 -0.02 -0.05 -0.10 -0.04 2.99 2.78 2hkyA13 ASN 68 H -0.02 -0.16 0.07 -0.55 8.53 7.88 2hkyA13 ASN 68 HA 0.05 0.35 0.91 -0.75 4.76 5.32 2hkyA13 ASN 68 HB2 -0.03 -0.16 0.05 -0.04 2.88 2.70 2hkyA13 ASN 68 HB3 -0.02 0.03 0.21 -0.04 2.79 2.97 2hkyA13 ASN 68 HD21 -0.02 0.07 0.10 -0.04 7.03 7.14 2hkyA13 ASN 68 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2hkyA13 CYS 69 H -0.01 -0.06 0.10 -0.55 8.50 7.98 2hkyA13 CYS 69 HA 0.06 0.18 0.61 -0.75 4.58 4.66 2hkyA13 CYS 69 HB2 -0.03 0.00 -0.04 -0.04 2.97 2.86 2hkyA13 CYS 69 HB3 0.01 -0.00 -0.12 -0.04 2.97 2.82 2hkyA13 HIS 70 H 0.11 0.11 -0.07 -0.55 8.41 8.02 2hkyA13 HIS 70 HA -0.03 0.19 0.61 -0.75 4.63 4.64 2hkyA13 HIS 70 HB2 -0.01 0.12 0.07 -0.04 3.26 3.41 2hkyA13 HIS 70 HB3 -0.02 0.15 -0.05 -0.04 3.20 3.24 2hkyA13 HIS 70 HD2 -0.03 -0.25 -0.80 -0.04 6.97 5.85 2hkyA13 HIS 70 HE1 -0.00 -0.05 -0.45 -0.04 7.75 7.20 2hkyA13 GLN 71 H -0.07 0.28 0.01 -0.55 8.47 8.15 2hkyA13 GLN 71 HA 0.06 0.36 1.08 -0.75 4.36 5.11 2hkyA13 GLN 71 HB2 0.00 -0.09 -0.15 -0.04 2.15 1.88 2hkyA13 GLN 71 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.94 2hkyA13 GLN 71 HG2 -0.08 0.02 -0.22 -0.04 2.40 2.07 2hkyA13 GLN 71 HG3 -0.06 0.06 -0.24 -0.04 2.39 2.11 2hkyA13 GLN 71 HE21 -0.01 0.06 -0.07 -0.04 6.97 6.91 2hkyA13 GLN 71 HE22 -0.00 -0.07 -0.06 -0.04 7.69 7.51 2hkyA13 SER 72 H -0.10 0.47 0.29 -0.55 8.46 8.57 2hkyA13 SER 72 HA -0.09 0.02 0.36 -0.75 4.49 4.03 2hkyA13 SER 72 HB2 -0.43 -0.10 0.30 -0.04 3.95 3.68 2hkyA13 SER 72 HB3 -0.21 0.02 0.05 -0.04 3.93 3.75 2hkyA13 HIS 73 H 0.00 0.09 0.14 -0.55 8.41 8.10 2hkyA13 HIS 73 HA -0.02 0.17 0.52 -0.75 4.63 4.54 2hkyA13 HIS 73 HB2 -0.00 -0.05 0.15 -0.04 3.26 3.32 2hkyA13 HIS 73 HB3 -0.01 -0.03 0.21 -0.04 3.20 3.34 2hkyA13 HIS 73 HD2 0.02 -0.02 0.04 -0.04 6.97 6.96 2hkyA13 HIS 73 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73 2hkyA13 GLY 74 H -0.04 0.19 -1.07 -0.55 8.43 6.97 2hkyA13 GLY 74 HA2 -0.00 0.05 0.25 -0.51 4.01 3.79 2hkyA13 GLY 74 HA3 0.00 0.08 0.33 -0.51 4.01 3.92 2hkyA13 PRO 75 HA -0.06 -0.07 0.04 -0.51 4.44 3.83 2hkyA13 PRO 75 HB2 -0.01 0.02 -0.25 -0.04 2.28 2.00 2hkyA13 PRO 75 HB3 -0.01 0.05 -0.05 -0.04 2.02 1.96 2hkyA13 PRO 75 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2hkyA13 PRO 75 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2hkyA13 PRO 75 HD2 -0.01 0.13 0.14 -0.04 3.68 3.90 2hkyA13 PRO 75 HD3 -0.01 0.14 0.14 -0.04 3.65 3.89 2hkyA13 VAL 76 H -0.11 0.48 -0.03 -0.55 8.24 8.03 2hkyA13 VAL 76 HA -0.00 0.18 0.81 -0.75 4.13 4.37 2hkyA13 VAL 76 HB -0.08 0.02 -0.04 -0.04 2.12 1.98 2hkyA13 VAL 76 HG13 -0.64 0.00 0.21 -0.04 0.97 0.50 2hkyA13 VAL 76 HG23 0.26 -0.02 -0.30 -0.04 0.95 0.85 2hkyA13 SER 77 H 0.06 0.18 0.11 -0.55 8.46 8.26 2hkyA13 SER 77 HA 0.04 0.11 0.51 -0.75 4.49 4.40 2hkyA13 SER 77 HB2 0.03 0.02 0.27 -0.04 3.95 4.24 2hkyA13 SER 77 HB3 -0.04 0.04 0.13 -0.04 3.93 4.02 2hkyA13 LEU 78 H 0.10 0.41 0.65 -0.55 8.37 8.98 2hkyA13 LEU 78 HA 0.19 -0.18 0.79 -0.75 4.35 4.40 2hkyA13 LEU 78 HB2 0.19 0.09 0.23 -0.04 1.64 2.11 2hkyA13 LEU 78 HB3 0.32 -0.03 0.13 -0.04 1.64 2.02 2hkyA13 LEU 78 HG 0.11 0.19 -0.05 -0.04 1.64 1.86 2hkyA13 LEU 78 HD13 0.10 -0.06 -0.29 -0.04 0.93 0.64 2hkyA13 LEU 78 HD23 0.18 0.01 -0.04 -0.04 0.89 1.00 2hkyA13 THR 79 H 0.13 0.81 0.27 -0.55 8.28 8.94 2hkyA13 THR 79 HA 0.06 0.20 0.92 -0.75 4.39 4.83 2hkyA13 THR 79 HB 0.10 -0.03 -0.14 -0.04 4.32 4.22 2hkyA13 THR 79 HG23 -0.01 -0.04 -0.29 -0.04 1.22 0.85 2hkyA13 MET 80 H 0.06 0.48 0.24 -0.55 8.47 8.71 2hkyA13 MET 80 HA 0.08 0.02 0.84 -0.75 4.52 4.71 2hkyA13 MET 80 HB2 0.06 0.01 0.20 -0.04 2.15 2.37 2hkyA13 MET 80 HB3 0.07 0.06 0.01 -0.04 2.03 2.12 2hkyA13 MET 80 HG2 0.07 0.02 -0.03 -0.04 2.63 2.65 2hkyA13 MET 80 HG3 0.08 -0.08 -0.10 -0.04 2.56 2.41 2hkyA13 MET 80 HE3 0.05 0.01 -0.05 -0.04 2.10 2.07 2hkyA13 CYS 81 H 0.15 0.36 0.44 -0.55 8.50 8.90 2hkyA13 CYS 81 HA 0.08 0.24 0.97 -0.75 4.58 5.11 2hkyA13 CYS 81 HB2 0.18 0.17 0.08 -0.04 2.97 3.36 2hkyA13 CYS 81 HB3 0.07 -0.12 -0.09 -0.04 2.97 2.79 2hkyA13 LYS 82 H 0.13 0.32 0.32 -0.55 8.42 8.64 2hkyA13 LYS 82 HA 0.18 0.12 0.96 -0.75 4.32 4.83 2hkyA13 LYS 82 HB2 0.06 0.05 0.07 -0.04 1.87 2.02 2hkyA13 LYS 82 HB3 0.07 0.00 -0.14 -0.04 1.79 1.68 2hkyA13 LYS 82 HG2 0.02 -0.16 -0.12 -0.04 1.46 1.15 2hkyA13 LYS 82 HG3 -0.01 0.19 -0.50 -0.04 1.46 1.11 2hkyA13 LYS 82 HD2 0.02 0.03 -0.06 -0.04 1.69 1.63 2hkyA13 LYS 82 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 2hkyA13 LYS 82 HE2 -0.00 -0.08 -0.08 -0.04 2.99 2.78 2hkyA13 LYS 82 HE3 -0.01 0.10 -0.08 -0.04 2.99 2.97 2hkyA13 LEU 83 H 0.05 0.60 0.24 -0.55 8.37 8.72 2hkyA13 LEU 83 HA -1.25 -0.04 0.44 -0.75 4.35 2.75 2hkyA13 LEU 83 HB2 -0.26 -0.15 -0.02 -0.04 1.64 1.16 2hkyA13 LEU 83 HB3 -0.12 0.13 0.29 -0.04 1.64 1.90 2hkyA13 LEU 83 HG -0.21 0.00 -0.28 -0.04 1.64 1.11 2hkyA13 LEU 83 HD13 -0.84 -0.02 -0.15 -0.04 0.93 -0.12 2hkyA13 LEU 83 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.81 2hkyA13 THR 84 H -0.33 0.38 0.54 -0.55 8.28 8.32 2hkyA13 THR 84 HA -0.08 0.03 0.46 -0.75 4.39 4.05 2hkyA13 THR 84 HB -0.05 -0.05 0.05 -0.04 4.32 4.23 2hkyA13 THR 84 HG23 -0.04 -0.03 -0.10 -0.04 1.22 1.02 2hkyA13 SER 85 H -0.20 0.25 0.15 -0.55 8.46 8.11 2hkyA13 SER 85 HA -0.08 0.02 0.28 -0.75 4.49 3.95 2hkyA13 SER 85 HB2 -0.05 -0.06 -0.42 -0.04 3.95 3.38 2hkyA13 SER 85 HB3 -0.04 -0.05 0.00 -0.04 3.93 3.80 2hkyA13 GLY 86 H -0.04 0.17 0.00 -0.55 8.43 8.02 2hkyA13 GLY 86 HA2 -0.02 0.03 0.35 -0.51 4.01 3.85 2hkyA13 GLY 86 HA3 -0.03 0.48 0.60 -0.51 4.01 4.55 2hkyA13 LYS 87 H -0.01 0.21 -0.16 -0.55 8.42 7.90 2hkyA13 LYS 87 HA 0.03 0.08 0.27 -0.75 4.32 3.95 2hkyA13 LYS 87 HB2 0.00 0.02 -0.12 -0.04 1.87 1.72 2hkyA13 LYS 87 HB3 0.05 -0.18 0.27 -0.04 1.79 1.90 2hkyA13 LYS 87 HG2 0.01 -0.12 -0.02 -0.04 1.46 1.29 2hkyA13 LYS 87 HG3 0.01 0.05 0.23 -0.04 1.46 1.70 2hkyA13 LYS 87 HD2 0.04 -0.03 0.07 -0.04 1.69 1.73 2hkyA13 LYS 87 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 2hkyA13 LYS 87 HE2 0.02 0.02 0.05 -0.04 2.99 3.03 2hkyA13 LYS 87 HE3 0.03 -0.05 0.08 -0.04 2.99 3.01 2hkyA13 TYR 88 H 0.08 0.20 0.12 -0.55 8.29 8.14 2hkyA13 TYR 88 HA 0.05 0.15 1.01 -0.75 4.56 5.01 2hkyA13 TYR 88 HB2 0.02 -0.09 0.10 -0.04 3.06 3.05 2hkyA13 TYR 88 HB3 0.01 0.04 0.12 -0.04 2.98 3.11 2hkyA13 TYR 88 HD2 0.02 -0.08 -0.09 -0.04 7.15 6.97 2hkyA13 TYR 88 HE2 0.00 0.06 -0.10 -0.04 6.85 6.77 2hkyA13 PRO 89 HA -0.65 0.21 0.53 -0.51 4.44 4.02 2hkyA13 PRO 89 HB2 -0.20 0.06 0.06 -0.04 2.28 2.15 2hkyA13 PRO 89 HB3 -0.46 0.07 0.06 -0.04 2.02 1.64 2hkyA13 PRO 89 HG2 -0.10 0.08 -0.05 -0.04 2.03 1.92 2hkyA13 PRO 89 HG3 -0.10 0.08 0.05 -0.04 2.03 2.02 2hkyA13 PRO 89 HD2 -0.05 -0.01 0.14 -0.04 3.68 3.72 2hkyA13 PRO 89 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 2hkyA13 ASN 90 H -0.08 -0.04 -0.59 -0.55 8.53 7.27 2hkyA13 ASN 90 HA -0.04 0.23 0.56 -0.75 4.76 4.76 2hkyA13 ASN 90 HB2 -0.05 -0.02 -0.29 -0.04 2.88 2.48 2hkyA13 ASN 90 HB3 -0.03 -0.02 -0.04 -0.04 2.79 2.66 2hkyA13 ASN 90 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 2hkyA13 ASN 90 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 2hkyA13 CYS 91 H 0.02 0.21 -0.38 -0.55 8.50 7.81 2hkyA13 CYS 91 HA -0.04 -0.01 0.34 -0.75 4.58 4.12 2hkyA13 CYS 91 HB2 -0.03 -0.03 -0.13 -0.04 2.97 2.73 2hkyA13 CYS 91 HB3 0.08 0.29 -0.03 -0.04 2.97 3.26 2hkyA13 ARG 92 H -0.11 0.47 0.26 -0.55 8.46 8.52 2hkyA13 ARG 92 HA 0.14 0.15 0.91 -0.75 4.34 4.78 2hkyA13 ARG 92 HB2 0.00 -0.01 0.02 -0.04 1.90 1.86 2hkyA13 ARG 92 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 2hkyA13 ARG 92 HG2 -0.03 0.18 0.23 -0.04 1.67 2.01 2hkyA13 ARG 92 HG3 -0.07 -0.14 0.31 -0.04 1.67 1.72 2hkyA13 ARG 92 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2hkyA13 ARG 92 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2hkyA13 TYR 93 H 0.33 0.12 0.15 -0.55 8.29 8.34 2hkyA13 TYR 93 HA 0.01 0.13 1.07 -0.75 4.56 5.01 2hkyA13 TYR 93 HB2 -0.01 -0.11 -0.50 -0.04 3.06 2.40 2hkyA13 TYR 93 HB3 0.01 0.04 -0.17 -0.04 2.98 2.81 2hkyA13 TYR 93 HD2 0.03 -0.03 -0.51 -0.04 7.15 6.60 2hkyA13 TYR 93 HE2 0.05 0.04 -0.46 -0.04 6.85 6.44 2hkyA13 LYS 94 H 0.11 0.46 0.30 -0.55 8.42 8.74 2hkyA13 LYS 94 HA 0.03 0.12 0.92 -0.75 4.32 4.64 2hkyA13 LYS 94 HB2 0.02 0.03 0.11 -0.04 1.87 1.98 2hkyA13 LYS 94 HB3 0.02 0.06 -0.06 -0.04 1.79 1.77 2hkyA13 LYS 94 HG2 0.01 0.03 -0.17 -0.04 1.46 1.29 2hkyA13 LYS 94 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 2hkyA13 LYS 94 HD2 0.00 0.04 0.02 -0.04 1.69 1.72 2hkyA13 LYS 94 HD3 0.00 -0.05 0.11 -0.04 1.68 1.71 2hkyA13 LYS 94 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2hkyA13 LYS 94 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 2hkyA13 GLU 95 H -0.01 0.15 0.14 -0.55 8.60 8.34 2hkyA13 GLU 95 HA -0.01 0.13 0.64 -0.75 4.29 4.29 2hkyA13 GLU 95 HB2 -0.10 0.07 -0.04 -0.04 2.09 1.98 2hkyA13 GLU 95 HB3 -0.08 -0.20 0.10 -0.04 1.99 1.76 2hkyA13 GLU 95 HG2 -0.02 -0.00 0.17 -0.04 2.34 2.44 2hkyA13 GLU 95 HG3 -0.02 0.04 -0.28 -0.04 2.34 2.04 2hkyA13 LYS 96 H 0.02 0.31 -0.17 -0.55 8.42 8.03 2hkyA13 LYS 96 HA 0.01 0.14 0.87 -0.75 4.32 4.60 2hkyA13 LYS 96 HB2 0.03 0.02 0.01 -0.04 1.87 1.89 2hkyA13 LYS 96 HB3 0.04 0.00 0.24 -0.04 1.79 2.03 2hkyA13 LYS 96 HG2 0.02 0.03 -0.24 -0.04 1.46 1.23 2hkyA13 LYS 96 HG3 0.02 0.00 -0.01 -0.04 1.46 1.42 2hkyA13 LYS 96 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 2hkyA13 LYS 96 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2hkyA13 LYS 96 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 2hkyA13 LYS 96 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2hkyA13 ARG 97 H 0.01 0.18 0.05 -0.55 8.46 8.15 2hkyA13 ARG 97 HA 0.03 0.14 0.63 -0.75 4.34 4.38 2hkyA13 ARG 97 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 2hkyA13 ARG 97 HB3 -0.01 -0.04 0.18 -0.04 1.80 1.89 2hkyA13 ARG 97 HG2 -0.01 -0.06 -0.21 -0.04 1.67 1.34 2hkyA13 ARG 97 HG3 -0.00 0.21 -0.12 -0.04 1.67 1.72 2hkyA13 ARG 97 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.04 2hkyA13 ARG 97 HD3 -0.08 0.02 -0.05 -0.04 3.22 3.08 2hkyA13 GLN 98 H 0.05 0.44 0.32 -0.55 8.47 8.74 2hkyA13 GLN 98 HA 0.02 0.18 0.86 -0.75 4.36 4.67 2hkyA13 GLN 98 HB2 0.05 -0.00 -0.07 -0.04 2.15 2.08 2hkyA13 GLN 98 HB3 0.06 -0.05 -0.13 -0.04 2.02 1.86 2hkyA13 GLN 98 HG2 0.04 -0.01 -0.06 -0.04 2.40 2.33 2hkyA13 GLN 98 HG3 0.03 -0.08 0.06 -0.04 2.39 2.36 2hkyA13 GLN 98 HE21 0.02 0.00 -0.03 -0.04 6.97 6.91 2hkyA13 GLN 98 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 2hkyA13 ASN 99 H 0.03 0.19 0.07 -0.55 8.53 8.27 2hkyA13 ASN 99 HA 0.04 0.25 0.91 -0.75 4.76 5.20 2hkyA13 ASN 99 HB2 0.01 0.01 -0.17 -0.04 2.88 2.69 2hkyA13 ASN 99 HB3 0.01 0.03 -0.16 -0.04 2.79 2.63 2hkyA13 ASN 99 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 2hkyA13 ASN 99 HD22 0.01 0.02 0.04 -0.04 7.74 7.76 2hkyA13 LYS 100 H 0.03 0.47 0.25 -0.55 8.42 8.62 2hkyA13 LYS 100 HA -0.01 0.11 0.61 -0.75 4.32 4.29 2hkyA13 LYS 100 HB2 0.05 -0.09 -0.20 -0.04 1.87 1.59 2hkyA13 LYS 100 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 2hkyA13 LYS 100 HG2 0.03 0.27 -0.51 -0.04 1.46 1.21 2hkyA13 LYS 100 HG3 0.05 -0.14 -0.58 -0.04 1.46 0.75 2hkyA13 LYS 100 HD2 0.06 -0.02 -0.18 -0.04 1.69 1.50 2hkyA13 LYS 100 HD3 0.05 -0.06 -0.19 -0.04 1.68 1.44 2hkyA13 LYS 100 HE2 0.03 0.04 -0.07 -0.04 2.99 2.95 2hkyA13 LYS 100 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 2hkyA13 SER 101 H -0.04 0.30 0.09 -0.55 8.46 8.27 2hkyA13 SER 101 HA -0.32 0.02 0.85 -0.75 4.49 4.29 2hkyA13 SER 101 HB2 -0.06 -0.04 0.10 -0.04 3.95 3.90 2hkyA13 SER 101 HB3 -0.13 0.10 0.09 -0.04 3.93 3.95 2hkyA13 TYR 102 H -0.97 0.11 0.30 -0.55 8.29 7.18 2hkyA13 TYR 102 HA 0.02 -0.04 0.84 -0.75 4.56 4.63 2hkyA13 TYR 102 HB2 0.04 0.12 0.22 -0.04 3.06 3.40 2hkyA13 TYR 102 HB3 0.04 -0.06 0.10 -0.04 2.98 3.02 2hkyA13 TYR 102 HD2 0.04 0.03 -0.31 -0.04 7.15 6.86 2hkyA13 TYR 102 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 2hkyA13 VAL 103 H 0.23 0.76 0.28 -0.55 8.24 8.96 2hkyA13 VAL 103 HA 0.17 0.53 0.89 -0.75 4.13 4.96 2hkyA13 VAL 103 HB 0.06 -0.19 0.08 -0.04 2.12 2.02 2hkyA13 VAL 103 HG13 0.03 -0.03 -0.34 -0.04 0.97 0.59 2hkyA13 VAL 103 HG23 0.06 0.06 -0.40 -0.04 0.95 0.62 2hkyA13 VAL 104 H 0.16 0.72 0.30 -0.55 8.24 8.87 2hkyA13 VAL 104 HA -0.08 -0.09 1.20 -0.75 4.13 4.40 2hkyA13 VAL 104 HB -0.23 0.03 0.09 -0.04 2.12 1.97 2hkyA13 VAL 104 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.84 2hkyA13 VAL 104 HG23 -0.11 0.05 -0.13 -0.04 0.95 0.71 2hkyA13 ALA 105 H -0.12 0.37 0.07 -0.55 8.40 8.18 2hkyA13 ALA 105 HA 0.01 0.32 0.94 -0.75 4.34 4.86 2hkyA13 ALA 105 HB3 -0.09 -0.06 0.06 -0.04 1.41 1.29 2hkyA13 CYS 106 H -0.06 0.37 0.31 -0.55 8.50 8.57 2hkyA13 CYS 106 HA -0.15 0.19 1.04 -0.75 4.58 4.92 2hkyA13 CYS 106 HB2 -0.14 -0.10 0.01 -0.04 2.97 2.69 2hkyA13 CYS 106 HB3 -0.17 0.40 0.10 -0.04 2.97 3.25 2hkyA13 LYS 107 H -0.12 0.45 -0.01 -0.55 8.42 8.18 2hkyA13 LYS 107 HA -0.08 0.24 0.73 -0.75 4.32 4.46 2hkyA13 LYS 107 HB2 -0.07 0.09 -0.04 -0.04 1.87 1.82 2hkyA13 LYS 107 HB3 -0.09 -0.14 -0.13 -0.04 1.79 1.38 2hkyA13 LYS 107 HG2 -0.05 -0.24 -0.40 -0.04 1.46 0.73 2hkyA13 LYS 107 HG3 -0.04 0.21 -0.11 -0.04 1.46 1.47 2hkyA13 LYS 107 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 2hkyA13 LYS 107 HD3 -0.01 -0.15 0.01 -0.04 1.68 1.49 2hkyA13 LYS 107 HE2 -0.03 0.05 0.01 -0.04 2.99 2.99 2hkyA13 LYS 107 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2hkyA13 PRO 108 HA -0.10 -0.01 0.21 -0.51 4.44 4.03 2hkyA13 PRO 108 HB2 -0.02 0.09 -0.08 -0.04 2.28 2.23 2hkyA13 PRO 108 HB3 -0.17 0.10 0.05 -0.04 2.02 1.96 2hkyA13 PRO 108 HG2 -0.04 -0.00 0.06 -0.04 2.03 2.01 2hkyA13 PRO 108 HG3 -0.07 0.09 0.06 -0.04 2.03 2.08 2hkyA13 PRO 108 HD2 -0.06 0.08 0.21 -0.04 3.68 3.87 2hkyA13 PRO 108 HD3 -0.11 0.23 0.11 -0.04 3.65 3.84 2hkyA13 PRO 109 HA 0.03 -0.17 0.37 -0.51 4.44 4.16 2hkyA13 PRO 109 HB2 0.10 0.24 0.03 -0.04 2.28 2.62 2hkyA13 PRO 109 HB3 0.15 -0.18 0.07 -0.04 2.02 2.02 2hkyA13 PRO 109 HG2 0.19 0.23 -0.01 -0.04 2.03 2.40 2hkyA13 PRO 109 HG3 0.28 -0.20 0.16 -0.04 2.03 2.23 2hkyA13 PRO 109 HD2 0.11 0.31 0.19 -0.04 3.68 4.25 2hkyA13 PRO 109 HD3 0.08 -0.14 0.34 -0.04 3.65 3.88 2hkyA13 GLN 110 H 0.01 -0.12 0.22 -0.55 8.47 8.03 2hkyA13 GLN 110 HA 0.01 0.22 0.38 -0.75 4.36 4.22 2hkyA13 GLN 110 HB2 0.02 -0.47 0.27 -0.04 2.15 1.93 2hkyA13 GLN 110 HB3 0.01 0.20 0.09 -0.04 2.02 2.28 2hkyA13 GLN 110 HG2 0.00 -0.05 0.26 -0.04 2.40 2.57 2hkyA13 GLN 110 HG3 0.02 -0.10 0.19 -0.04 2.39 2.46 2hkyA13 GLN 110 HE21 0.02 -0.02 0.05 -0.04 6.97 6.98 2hkyA13 GLN 110 HE22 0.01 0.10 0.04 -0.04 7.69 7.80 2hkyA13 LYS 111 H 0.02 -0.31 0.10 -0.55 8.42 7.68 2hkyA13 LYS 111 HA 0.03 0.33 0.69 -0.75 4.32 4.62 2hkyA13 LYS 111 HB2 0.02 0.05 -0.05 -0.04 1.87 1.85 2hkyA13 LYS 111 HB3 0.02 0.16 -0.07 -0.04 1.79 1.85 2hkyA13 LYS 111 HG2 0.02 -0.41 0.06 -0.04 1.46 1.09 2hkyA13 LYS 111 HG3 0.01 0.10 -0.07 -0.04 1.46 1.46 2hkyA13 LYS 111 HD2 0.01 -0.03 -0.42 -0.04 1.69 1.21 2hkyA13 LYS 111 HD3 0.01 -0.04 -0.15 -0.04 1.68 1.46 2hkyA13 LYS 111 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 2hkyA13 LYS 111 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 2hkyA13 LYS 112 H 0.03 -0.18 0.12 -0.55 8.42 7.83 2hkyA13 LYS 112 HA 0.03 0.22 0.38 -0.75 4.32 4.20 2hkyA13 LYS 112 HB2 0.02 -0.17 0.12 -0.04 1.87 1.80 2hkyA13 LYS 112 HB3 0.03 -0.03 -0.08 -0.04 1.79 1.67 2hkyA13 LYS 112 HG2 0.02 0.04 0.05 -0.04 1.46 1.54 2hkyA13 LYS 112 HG3 0.02 -0.03 -0.22 -0.04 1.46 1.19 2hkyA13 LYS 112 HD2 0.04 -0.07 -0.16 -0.04 1.69 1.45 2hkyA13 LYS 112 HD3 0.04 0.15 0.02 -0.04 1.68 1.85 2hkyA13 LYS 112 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2hkyA13 LYS 112 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 2hkyA13 ASP 113 H 0.06 -0.19 -0.33 -0.55 8.40 7.39 2hkyA13 ASP 113 HA 0.18 -0.19 0.30 -0.75 4.63 4.16 2hkyA13 ASP 113 HB2 0.09 0.06 -0.28 -0.04 2.71 2.54 2hkyA13 ASP 113 HB3 0.08 0.27 -0.21 -0.04 2.70 2.80 2hkyA13 SER 114 H 0.32 -0.02 0.02 -0.55 8.46 8.23 2hkyA13 SER 114 HA 0.15 0.20 0.37 -0.75 4.49 4.46 2hkyA13 SER 114 HB2 0.34 -0.13 0.10 -0.04 3.95 4.22 2hkyA13 SER 114 HB3 0.45 0.03 -0.03 -0.04 3.93 4.34 2hkyA13 GLN 115 H 0.22 -0.24 -0.60 -0.55 8.47 7.31 2hkyA13 GLN 115 HA -0.03 0.20 0.44 -0.75 4.36 4.22 2hkyA13 GLN 115 HB2 -0.24 0.05 -0.09 -0.04 2.15 1.83 2hkyA13 GLN 115 HB3 -0.10 0.19 0.05 -0.04 2.02 2.12 2hkyA13 GLN 115 HG2 -0.20 -0.09 -0.54 -0.04 2.40 1.53 2hkyA13 GLN 115 HG3 -1.43 -0.42 -0.01 -0.04 2.39 0.49 2hkyA13 GLN 115 HE21 0.19 -0.08 -0.11 -0.04 6.97 6.93 2hkyA13 GLN 115 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.58 2hkyA13 GLN 116 H -0.53 -0.19 0.10 -0.55 8.47 7.31 2hkyA13 GLN 116 HA 0.02 0.05 0.24 -0.75 4.36 3.92 2hkyA13 GLN 116 HB2 -0.06 0.02 0.17 -0.04 2.15 2.23 2hkyA13 GLN 116 HB3 -0.06 0.30 0.36 -0.04 2.02 2.58 2hkyA13 GLN 116 HG2 -0.16 -0.00 -0.71 -0.04 2.40 1.48 2hkyA13 GLN 116 HG3 -0.25 -0.04 -0.39 -0.04 2.39 1.66 2hkyA13 GLN 116 HE21 -0.07 0.05 -0.07 -0.04 6.97 6.85 2hkyA13 GLN 116 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.54 2hkyA13 PHE 117 H -0.28 -0.21 0.14 -0.55 8.34 7.43 2hkyA13 PHE 117 HA 0.04 0.15 0.30 -0.75 4.62 4.36 2hkyA13 PHE 117 HB2 0.03 -0.34 0.18 -0.04 3.15 2.98 2hkyA13 PHE 117 HB3 0.02 0.21 -0.10 -0.04 3.06 3.16 2hkyA13 PHE 117 HD2 0.03 0.04 0.08 -0.04 7.28 7.39 2hkyA13 PHE 117 HE2 0.05 -0.10 -0.02 -0.04 7.38 7.27 2hkyA13 PHE 117 HZ 0.08 0.08 -0.09 -0.04 7.32 7.34 2hkyA13 HIS 118 H 0.30 -0.14 0.05 -0.55 8.41 8.07 2hkyA13 HIS 118 HA 0.06 -0.03 0.30 -0.75 4.63 4.21 2hkyA13 HIS 118 HB2 0.04 0.11 -0.15 -0.04 3.26 3.22 2hkyA13 HIS 118 HB3 0.04 0.12 0.39 -0.04 3.20 3.71 2hkyA13 HIS 118 HD2 0.03 -0.05 0.03 -0.04 6.97 6.94 2hkyA13 HIS 118 HE1 0.01 -0.00 0.04 -0.04 7.75 7.75 2hkyA13 LEU 119 H 0.11 -0.32 0.03 -0.55 8.37 7.64 2hkyA13 LEU 119 HA -0.10 -0.02 -0.00 -0.75 4.35 3.48 2hkyA13 LEU 119 HB2 -0.10 0.06 0.09 -0.04 1.64 1.65 2hkyA13 LEU 119 HB3 -0.05 0.35 -0.05 -0.04 1.64 1.84 2hkyA13 LEU 119 HG 0.02 0.04 -0.29 -0.04 1.64 1.38 2hkyA13 LEU 119 HD13 0.11 -0.12 -0.58 -0.04 0.93 0.30 2hkyA13 LEU 119 HD23 -0.12 0.03 -0.19 -0.04 0.89 0.57 2hkyA13 VAL 120 H -0.03 -0.03 0.23 -0.55 8.24 7.86 2hkyA13 VAL 120 HA -0.30 0.06 0.36 -0.75 4.13 3.50 2hkyA13 VAL 120 HB -0.34 0.03 0.04 -0.04 2.12 1.80 2hkyA13 VAL 120 HG13 -0.19 -0.08 0.17 -0.04 0.97 0.83 2hkyA13 VAL 120 HG23 -0.11 -0.09 -0.08 -0.04 0.95 0.63 2hkyA13 PRO 121 HA -0.15 0.31 0.51 -0.51 4.44 4.60 2hkyA13 PRO 121 HB2 -0.10 0.07 0.03 -0.04 2.28 2.24 2hkyA13 PRO 121 HB3 -0.06 0.09 -0.17 -0.04 2.02 1.85 2hkyA13 PRO 121 HG2 -0.17 0.00 0.14 -0.04 2.03 1.96 2hkyA13 PRO 121 HG3 0.01 -0.04 0.10 -0.04 2.03 2.07 2hkyA13 PRO 121 HD2 -0.39 -0.10 0.17 -0.04 3.68 3.31 2hkyA13 PRO 121 HD3 -0.24 0.18 0.20 -0.04 3.65 3.75 2hkyA13 VAL 122 H -0.21 0.51 0.28 -0.55 8.24 8.26 2hkyA13 VAL 122 HA -0.26 -0.01 0.46 -0.75 4.13 3.56 2hkyA13 VAL 122 HB -0.15 -0.20 -0.18 -0.04 2.12 1.56 2hkyA13 VAL 122 HG13 -0.16 0.18 -0.31 -0.04 0.97 0.63 2hkyA13 VAL 122 HG23 -0.26 -0.03 -0.22 -0.04 0.95 0.40 2hkyA13 HIS 123 H -0.36 0.07 -0.00 -0.55 8.41 7.57 2hkyA13 HIS 123 HA -2.43 0.22 0.68 -0.75 4.63 2.35 2hkyA13 HIS 123 HB2 -0.52 -0.00 0.00 -0.04 3.26 2.71 2hkyA13 HIS 123 HB3 -0.37 -0.07 -0.04 -0.04 3.20 2.69 2hkyA13 HIS 123 HD2 -0.00 0.00 -0.01 -0.04 6.97 6.91 2hkyA13 HIS 123 HE1 -0.03 0.19 0.08 -0.04 7.75 7.94 2hkyA13 LEU 124 H -1.33 0.23 0.10 -0.55 8.37 6.83 2hkyA13 LEU 124 HA -0.20 0.10 1.02 -0.75 4.35 4.52 2hkyA13 LEU 124 HB2 -0.52 0.06 -0.08 -0.04 1.64 1.07 2hkyA13 LEU 124 HB3 -0.58 0.01 0.13 -0.04 1.64 1.17 2hkyA13 LEU 124 HG -0.08 0.08 -0.14 -0.04 1.64 1.46 2hkyA13 LEU 124 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2hkyA13 LEU 124 HD23 0.03 -0.01 -0.28 -0.04 0.89 0.59 2hkyA13 ASP 125 H 0.01 0.50 0.40 -0.55 8.40 8.76 2hkyA13 ASP 125 HA 0.05 0.03 0.49 -0.75 4.63 4.45 2hkyA13 ASP 125 HB2 0.02 -0.05 -0.05 -0.04 2.71 2.58 2hkyA13 ASP 125 HB3 0.02 0.00 -0.05 -0.04 2.70 2.64 2hkyA13 ARG 126 H 0.06 0.35 0.20 -0.55 8.46 8.52 2hkyA13 ARG 126 HA 0.07 0.12 0.35 -0.75 4.34 4.12 2hkyA13 ARG 126 HB2 0.05 -0.04 0.10 -0.04 1.90 1.97 2hkyA13 ARG 126 HB3 0.04 0.23 0.02 -0.04 1.80 2.06 2hkyA13 ARG 126 HG2 0.05 -0.16 -0.28 -0.04 1.67 1.24 2hkyA13 ARG 126 HG3 0.05 0.03 -0.32 -0.04 1.67 1.39 2hkyA13 ARG 126 HD2 0.02 0.03 -0.12 -0.04 3.22 3.11 2hkyA13 ARG 126 HD3 0.02 0.04 -0.22 -0.04 3.22 3.02 2hkyA13 VAL 127 H 0.08 0.23 0.12 -0.55 8.24 8.12 2hkyA13 VAL 127 HA 0.18 0.06 0.92 -0.75 4.13 4.53 2hkyA13 VAL 127 HB 0.09 0.02 -0.05 -0.04 2.12 2.14 2hkyA13 VAL 127 HG13 0.16 -0.00 -0.10 -0.04 0.97 0.98 2hkyA13 VAL 127 HG23 0.10 0.02 -0.17 -0.04 0.95 0.86 2hkyA13 LEU 128 H 0.09 0.27 -0.19 -0.55 8.37 8.00 2hkyA13 LEU 128 HA 0.04 0.20 0.69 -0.75 4.35 4.52 2hkyA13 LEU 128 HB2 0.03 -0.04 -0.07 -0.04 1.64 1.51 2hkyA13 LEU 128 HB3 0.01 -0.02 0.13 -0.04 1.64 1.72 2hkyA13 LEU 128 HG 0.02 0.02 -0.05 -0.04 1.64 1.60 2hkyA13 LEU 128 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2hkyA13 LEU 128 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87