============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 13 1.000 -0.992 1.987 2.475 -99.200 -91.000 PHE 27 1.000 -6.065 -9.609 -3.103 -99.200 -91.000 HIS 33 0.900 6.715 1.517 8.936 -99.200 -91.000 HIS 44 0.900 2.869 3.788 7.773 -99.200 -91.000 TRP 46 1.040 -4.368 -2.642 2.583 -99.200 -91.000 TRP6 46 1.020 -6.238 -4.097 2.405 -99.200 -91.000 TYR 70 0.840 -3.678 5.718 15.792 -99.200 -91.000 HIS 81 0.900 -8.683 -4.789 11.428 -99.200 -91.000 PHE 95 1.000 -10.264 -9.097 1.177 -99.200 -91.000 TYR 106 0.840 -15.942 -3.002 -2.312 -99.200 -91.000 PHE 108 1.000 -4.863 0.485 -1.201 -99.200 -91.000 PHE 109 1.000 -9.582 3.420 4.944 -99.200 -91.000 HIS 113 0.900 0.448 7.887 9.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hxaA1 CYS 3 HA 0.06 -0.06 0.22 -0.75 4.58 4.04 2hxaA1 CYS 3 HB2 -0.11 -0.03 0.09 -0.04 2.97 2.89 2hxaA1 CYS 3 HB3 -0.08 0.22 0.30 -0.04 2.97 3.37 2hxaA1 SER 4 H -0.28 0.38 0.23 -0.55 8.46 8.24 2hxaA1 SER 4 HA -1.11 0.16 0.80 -0.75 4.49 3.58 2hxaA1 SER 4 HB2 -0.38 -0.02 0.06 -0.04 3.95 3.57 2hxaA1 SER 4 HB3 -0.34 0.02 -0.25 -0.04 3.93 3.32 2hxaA1 VAL 5 H -0.48 0.56 0.36 -0.55 8.24 8.13 2hxaA1 VAL 5 HA -0.14 0.11 0.69 -0.75 4.13 4.04 2hxaA1 VAL 5 HB 0.05 0.08 -0.10 -0.04 2.12 2.10 2hxaA1 VAL 5 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.70 2hxaA1 VAL 5 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.78 2hxaA1 ASP 6 H -0.11 0.21 0.14 -0.55 8.40 8.10 2hxaA1 ASP 6 HA -0.14 0.25 1.05 -0.75 4.63 5.04 2hxaA1 ASP 6 HB2 -0.06 -0.02 0.14 -0.04 2.71 2.73 2hxaA1 ASP 6 HB3 -0.06 0.05 -0.00 -0.04 2.70 2.65 2hxaA1 ILE 7 H -0.13 0.72 0.26 -0.55 8.25 8.55 2hxaA1 ILE 7 HA -0.04 0.14 0.89 -0.75 4.18 4.42 2hxaA1 ILE 7 HB -0.22 -0.00 -0.09 -0.04 1.89 1.54 2hxaA1 ILE 7 HG12 -0.20 0.05 -0.28 -0.04 1.49 1.02 2hxaA1 ILE 7 HG13 -0.29 -0.08 -0.57 -0.04 1.21 0.23 2hxaA1 ILE 7 HG23 -0.08 0.00 -0.16 -0.04 0.93 0.65 2hxaA1 ILE 7 HD13 -0.70 -0.00 -0.22 -0.04 0.88 -0.07 2hxaA1 GLN 8 H 0.09 0.08 0.18 -0.55 8.47 8.27 2hxaA1 GLN 8 HA 0.10 0.30 1.04 -0.75 4.36 5.05 2hxaA1 GLN 8 HB2 0.07 -0.07 0.10 -0.04 2.15 2.21 2hxaA1 GLN 8 HB3 0.07 0.06 -0.08 -0.04 2.02 2.02 2hxaA1 GLN 8 HG2 0.06 0.02 -0.12 -0.04 2.40 2.31 2hxaA1 GLN 8 HG3 0.04 -0.04 -0.30 -0.04 2.39 2.04 2hxaA1 GLN 8 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 2hxaA1 GLN 8 HE22 0.02 0.01 -0.10 -0.04 7.69 7.57 2hxaA1 GLY 9 H 0.10 0.75 0.39 -0.55 8.43 9.13 2hxaA1 GLY 9 HA2 -0.18 0.33 0.95 -0.51 4.01 4.59 2hxaA1 GLY 9 HA3 -0.31 -0.01 0.34 -0.51 4.01 3.53 2hxaA1 ASN 10 H -0.16 0.39 0.19 -0.55 8.53 8.41 2hxaA1 ASN 10 HA 0.06 0.43 0.88 -0.75 4.76 5.38 2hxaA1 ASN 10 HB2 0.04 -0.09 0.09 -0.04 2.88 2.88 2hxaA1 ASN 10 HB3 0.03 0.04 -0.09 -0.04 2.79 2.73 2hxaA1 ASN 10 HD21 -0.00 0.07 -0.09 -0.04 7.03 6.97 2hxaA1 ASN 10 HD22 0.02 0.02 -0.07 -0.04 7.74 7.66 2hxaA1 ASP 11 H 0.09 0.15 0.12 -0.55 8.40 8.21 2hxaA1 ASP 11 HA 0.10 0.18 0.52 -0.75 4.63 4.68 2hxaA1 ASP 11 HB2 0.05 -0.02 0.12 -0.04 2.71 2.82 2hxaA1 ASP 11 HB3 0.04 0.07 0.14 -0.04 2.70 2.91 2hxaA1 GLN 12 H -0.00 -0.03 -0.55 -0.55 8.47 7.35 2hxaA1 GLN 12 HA -0.03 0.26 0.81 -0.75 4.36 4.64 2hxaA1 GLN 12 HB2 -0.02 -0.03 -0.02 -0.04 2.15 2.04 2hxaA1 GLN 12 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 2hxaA1 GLN 12 HG2 -0.00 0.07 -0.07 -0.04 2.40 2.35 2hxaA1 GLN 12 HG3 0.00 -0.16 -0.24 -0.04 2.39 1.95 2hxaA1 GLN 12 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 2hxaA1 GLN 12 HE22 0.01 -0.11 -0.05 -0.04 7.69 7.50 2hxaA1 MET 13 H -0.06 0.34 -0.25 -0.55 8.47 7.95 2hxaA1 MET 13 HA -0.27 0.05 0.23 -0.75 4.52 3.78 2hxaA1 MET 13 HB2 -0.12 0.17 -0.02 -0.04 2.15 2.13 2hxaA1 MET 13 HB3 -0.19 -0.04 0.11 -0.04 2.03 1.87 2hxaA1 MET 13 HG2 -0.64 0.02 -0.07 -0.04 2.63 1.90 2hxaA1 MET 13 HG3 -0.19 -0.04 -0.31 -0.04 2.56 1.98 2hxaA1 MET 13 HE3 -0.04 0.01 -0.06 -0.04 2.10 1.97 2hxaA1 GLN 14 H -0.16 -0.05 -0.22 -0.55 8.47 7.49 2hxaA1 GLN 14 HA -0.12 0.24 0.88 -0.75 4.36 4.61 2hxaA1 GLN 14 HB2 -0.03 -0.17 -0.06 -0.04 2.15 1.85 2hxaA1 GLN 14 HB3 0.00 0.16 0.02 -0.04 2.02 2.15 2hxaA1 GLN 14 HG2 -0.02 0.09 -0.07 -0.04 2.40 2.35 2hxaA1 GLN 14 HG3 -0.05 0.20 -0.40 -0.04 2.39 2.09 2hxaA1 GLN 14 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 2hxaA1 GLN 14 HE22 -0.00 0.07 -0.02 -0.04 7.69 7.69 2hxaA1 PHE 15 H 0.05 0.19 0.15 -0.55 8.34 8.17 2hxaA1 PHE 15 HA 0.01 0.37 0.96 -0.75 4.62 5.21 2hxaA1 PHE 15 HB2 0.19 0.13 0.12 -0.04 3.15 3.55 2hxaA1 PHE 15 HB3 0.21 -0.12 0.07 -0.04 3.06 3.17 2hxaA1 PHE 15 HD2 0.16 0.07 -0.23 -0.04 7.28 7.24 2hxaA1 PHE 15 HE2 0.18 -0.01 -0.26 -0.04 7.38 7.26 2hxaA1 PHE 15 HZ 0.20 0.24 -0.14 -0.04 7.32 7.58 2hxaA1 ASN 16 H 0.21 0.28 0.23 -0.55 8.53 8.71 2hxaA1 ASN 16 HA 0.11 0.20 0.76 -0.75 4.76 5.07 2hxaA1 ASN 16 HB2 0.06 0.02 0.20 -0.04 2.88 3.12 2hxaA1 ASN 16 HB3 0.07 0.00 0.07 -0.04 2.79 2.89 2hxaA1 ASN 16 HD21 0.03 0.04 0.00 -0.04 7.03 7.07 2hxaA1 ASN 16 HD22 0.04 0.02 0.04 -0.04 7.74 7.79 2hxaA1 THR 17 H 0.25 0.20 -0.39 -0.55 8.28 7.79 2hxaA1 THR 17 HA 0.13 0.12 0.27 -0.75 4.39 4.15 2hxaA1 THR 17 HB 0.07 0.16 0.06 -0.04 4.32 4.58 2hxaA1 THR 17 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.97 2hxaA1 ASN 18 H 0.18 0.10 0.15 -0.55 8.53 8.41 2hxaA1 ASN 18 HA 0.28 0.21 0.80 -0.75 4.76 5.30 2hxaA1 ASN 18 HB2 0.03 -0.01 0.32 -0.04 2.88 3.18 2hxaA1 ASN 18 HB3 0.11 0.17 0.04 -0.04 2.79 3.06 2hxaA1 ASN 18 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 2hxaA1 ASN 18 HD22 0.07 0.09 -0.04 -0.04 7.74 7.82 2hxaA1 ALA 19 H 0.24 0.09 0.08 -0.55 8.40 8.26 2hxaA1 ALA 19 HA 0.22 0.18 0.67 -0.75 4.34 4.66 2hxaA1 ALA 19 HB3 0.09 0.03 0.02 -0.04 1.41 1.50 2hxaA1 ILE 20 H 0.30 0.86 0.28 -0.55 8.25 9.14 2hxaA1 ILE 20 HA 0.09 0.16 0.98 -0.75 4.18 4.66 2hxaA1 ILE 20 HB 0.15 -0.01 0.06 -0.04 1.89 2.04 2hxaA1 ILE 20 HG12 -0.04 0.04 -0.16 -0.04 1.49 1.30 2hxaA1 ILE 20 HG13 0.07 -0.09 -0.35 -0.04 1.21 0.80 2hxaA1 ILE 20 HG23 -0.03 -0.00 -0.25 -0.04 0.93 0.60 2hxaA1 ILE 20 HD13 -0.34 0.00 -0.21 -0.04 0.88 0.29 2hxaA1 THR 21 H 0.04 0.23 0.13 -0.55 8.28 8.13 2hxaA1 THR 21 HA 0.00 0.25 0.99 -0.75 4.39 4.88 2hxaA1 THR 21 HB 0.03 -0.00 0.10 -0.04 4.32 4.41 2hxaA1 THR 21 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.03 2hxaA1 VAL 22 H -0.07 0.76 0.28 -0.55 8.24 8.66 2hxaA1 VAL 22 HA -0.19 0.15 0.85 -0.75 4.13 4.19 2hxaA1 VAL 22 HB -0.14 -0.08 0.02 -0.04 2.12 1.87 2hxaA1 VAL 22 HG13 -0.16 0.05 -0.17 -0.04 0.97 0.64 2hxaA1 VAL 22 HG23 -0.76 0.01 -0.30 -0.04 0.95 -0.14 2hxaA1 ASP 23 H 0.05 0.20 0.11 -0.55 8.40 8.21 2hxaA1 ASP 23 HA 0.01 0.19 0.54 -0.75 4.63 4.62 2hxaA1 ASP 23 HB2 0.04 0.08 0.15 -0.04 2.71 2.94 2hxaA1 ASP 23 HB3 0.04 -0.02 0.11 -0.04 2.70 2.78 2hxaA1 LYS 24 H 0.01 0.32 0.18 -0.55 8.42 8.38 2hxaA1 LYS 24 HA 0.01 0.14 0.33 -0.75 4.32 4.04 2hxaA1 LYS 24 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 2hxaA1 LYS 24 HB3 0.02 -0.09 0.06 -0.04 1.79 1.74 2hxaA1 SER 25 H 0.01 0.00 -0.32 -0.55 8.46 7.60 2hxaA1 SER 25 HA 0.01 0.14 0.55 -0.75 4.49 4.43 2hxaA1 SER 25 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 2hxaA1 SER 25 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 2hxaA1 CYS 26 H 0.02 0.37 -0.39 -0.55 8.50 7.96 2hxaA1 CYS 26 HA 0.00 0.00 0.50 -0.75 4.58 4.33 2hxaA1 CYS 26 HB2 0.04 0.06 0.03 -0.04 2.97 3.07 2hxaA1 CYS 26 HB3 0.03 0.22 -0.02 -0.04 2.97 3.17 2hxaA1 LYS 27 H -0.02 0.12 0.24 -0.55 8.42 8.21 2hxaA1 LYS 27 HA -0.00 0.15 0.72 -0.75 4.32 4.43 2hxaA1 LYS 27 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 2hxaA1 LYS 27 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 2hxaA1 LYS 27 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 2hxaA1 LYS 27 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 2hxaA1 LYS 27 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2hxaA1 LYS 27 HD3 -0.01 0.03 0.03 -0.04 1.68 1.70 2hxaA1 LYS 27 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2hxaA1 LYS 27 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 2hxaA1 GLN 28 H -0.05 0.12 0.15 -0.55 8.47 8.14 2hxaA1 GLN 28 HA -0.11 0.00 0.98 -0.75 4.36 4.48 2hxaA1 GLN 28 HB2 -0.08 -0.05 0.05 -0.04 2.15 2.02 2hxaA1 GLN 28 HB3 -0.14 0.00 -0.04 -0.04 2.02 1.80 2hxaA1 GLN 28 HG2 -0.06 0.00 -0.11 -0.04 2.40 2.19 2hxaA1 GLN 28 HG3 -0.05 0.00 -0.16 -0.04 2.39 2.13 2hxaA1 GLN 28 HE21 -0.01 0.00 -0.09 -0.04 6.97 6.83 2hxaA1 GLN 28 HE22 -0.01 -0.02 -0.09 -0.04 7.69 7.53 2hxaA1 PHE 29 H -0.42 0.52 0.28 -0.55 8.34 8.17 2hxaA1 PHE 29 HA -0.29 0.45 0.84 -0.75 4.62 4.86 2hxaA1 PHE 29 HB2 -0.39 -0.01 -0.20 -0.04 3.15 2.52 2hxaA1 PHE 29 HB3 -1.17 -0.05 -0.09 -0.04 3.06 1.71 2hxaA1 PHE 29 HD2 -0.17 -0.02 -0.25 -0.04 7.28 6.80 2hxaA1 PHE 29 HE2 -0.14 -0.01 -0.16 -0.04 7.38 7.03 2hxaA1 PHE 29 HZ -0.10 0.01 -0.23 -0.04 7.32 6.95 2hxaA1 THR 30 H -1.04 0.52 0.33 -0.55 8.28 7.54 2hxaA1 THR 30 HA -0.30 0.34 1.16 -0.75 4.39 4.83 2hxaA1 THR 30 HB -0.39 -0.02 0.13 -0.04 4.32 4.00 2hxaA1 THR 30 HG23 -0.21 -0.01 -0.22 -0.04 1.22 0.74 2hxaA1 VAL 31 H -0.28 0.74 0.36 -0.55 8.24 8.51 2hxaA1 VAL 31 HA -0.47 0.20 1.02 -0.75 4.13 4.12 2hxaA1 VAL 31 HB -0.71 -0.04 0.11 -0.04 2.12 1.44 2hxaA1 VAL 31 HG13 -1.18 -0.01 -0.24 -0.04 0.97 -0.50 2hxaA1 VAL 31 HG23 -1.15 0.00 -0.23 -0.04 0.95 -0.47 2hxaA1 ASN 32 H -0.29 0.88 0.33 -0.55 8.53 8.91 2hxaA1 ASN 32 HA -0.14 0.14 0.96 -0.75 4.76 4.96 2hxaA1 ASN 32 HB2 -0.14 -0.06 0.20 -0.04 2.88 2.85 2hxaA1 ASN 32 HB3 -0.10 0.02 0.01 -0.04 2.79 2.68 2hxaA1 ASN 32 HD21 -0.17 -0.00 -0.16 -0.04 7.03 6.67 2hxaA1 ASN 32 HD22 -0.15 -0.03 -0.18 -0.04 7.74 7.34 2hxaA1 LEU 33 H -0.08 0.63 0.31 -0.55 8.37 8.69 2hxaA1 LEU 33 HA -0.03 0.23 0.86 -0.75 4.35 4.65 2hxaA1 LEU 33 HB2 -0.00 -0.09 -0.04 -0.04 1.64 1.47 2hxaA1 LEU 33 HB3 0.07 0.03 0.14 -0.04 1.64 1.83 2hxaA1 LEU 33 HG 0.17 0.09 -0.27 -0.04 1.64 1.60 2hxaA1 LEU 33 HD13 0.30 0.01 -0.22 -0.04 0.93 0.98 2hxaA1 LEU 33 HD23 0.27 -0.03 -0.29 -0.04 0.89 0.79 2hxaA1 SER 34 H 0.07 0.59 0.45 -0.55 8.46 9.02 2hxaA1 SER 34 HA 0.10 0.27 0.79 -0.75 4.49 4.90 2hxaA1 SER 34 HB2 0.07 -0.03 0.10 -0.04 3.95 4.05 2hxaA1 SER 34 HB3 0.03 0.00 -0.09 -0.04 3.93 3.84 2hxaA1 HIS 35 H 0.17 0.24 0.07 -0.55 8.41 8.34 2hxaA1 HIS 35 HA 0.15 0.46 0.98 -0.75 4.63 5.46 2hxaA1 HIS 35 HB2 0.13 -0.01 -0.32 -0.04 3.26 3.03 2hxaA1 HIS 35 HB3 0.07 -0.07 -0.00 -0.04 3.20 3.15 2hxaA1 HIS 35 HD2 -0.03 0.24 -0.17 -0.04 6.97 6.97 2hxaA1 HIS 35 HE1 -0.01 -0.16 -0.15 -0.04 7.75 7.38 2hxaA1 PRO 36 HA 0.10 0.08 0.76 -0.51 4.44 4.86 2hxaA1 PRO 36 HB2 0.09 -0.04 -0.03 -0.04 2.28 2.25 2hxaA1 PRO 36 HB3 0.07 0.03 0.11 -0.04 2.02 2.18 2hxaA1 PRO 36 HG2 0.07 0.03 -0.05 -0.04 2.03 2.03 2hxaA1 PRO 36 HG3 0.07 0.04 -0.02 -0.04 2.03 2.09 2hxaA1 PRO 36 HD2 0.10 0.22 -0.05 -0.04 3.68 3.91 2hxaA1 PRO 36 HD3 0.11 0.07 -0.22 -0.04 3.65 3.57 2hxaA1 GLY 37 H 0.06 0.19 0.22 -0.55 8.43 8.36 2hxaA1 GLY 37 HA2 0.06 0.04 0.33 -0.51 4.01 3.92 2hxaA1 GLY 37 HA3 0.11 0.14 0.94 -0.51 4.01 4.69 2hxaA1 ASN 38 H 0.02 0.14 0.12 -0.55 8.53 8.26 2hxaA1 ASN 38 HA -0.03 0.18 0.76 -0.75 4.76 4.92 2hxaA1 ASN 38 HB2 0.00 -0.01 -0.25 -0.04 2.88 2.58 2hxaA1 ASN 38 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 2hxaA1 ASN 38 HD21 -0.00 0.01 0.04 -0.04 7.03 7.03 2hxaA1 ASN 38 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 2hxaA1 LEU 39 H -0.10 0.17 0.09 -0.55 8.37 7.99 2hxaA1 LEU 39 HA -0.03 0.25 0.93 -0.75 4.35 4.75 2hxaA1 LEU 39 HB2 -0.00 0.01 0.11 -0.04 1.64 1.71 2hxaA1 LEU 39 HB3 -0.01 0.03 0.04 -0.04 1.64 1.67 2hxaA1 LEU 39 HG 0.01 -0.18 -0.27 -0.04 1.64 1.15 2hxaA1 LEU 39 HD13 0.02 0.02 0.00 -0.04 0.93 0.92 2hxaA1 LEU 39 HD23 0.00 0.04 0.03 -0.04 0.89 0.92 2hxaA1 PRO 40 HA -0.07 0.13 0.51 -0.51 4.44 4.51 2hxaA1 PRO 40 HB2 -0.01 -0.11 0.08 -0.04 2.28 2.21 2hxaA1 PRO 40 HB3 -0.02 0.12 0.10 -0.04 2.02 2.19 2hxaA1 PRO 40 HG2 0.00 -0.04 -0.04 -0.04 2.03 1.91 2hxaA1 PRO 40 HG3 -0.01 0.13 0.04 -0.04 2.03 2.15 2hxaA1 PRO 40 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 2hxaA1 PRO 40 HD3 -0.02 0.22 0.16 -0.04 3.65 3.97 2hxaA1 LYS 41 H -0.01 0.18 0.13 -0.55 8.42 8.17 2hxaA1 LYS 41 HA 0.03 0.21 0.15 -0.75 4.32 3.96 2hxaA1 LYS 41 HB2 0.02 -0.05 -0.03 -0.04 1.87 1.77 2hxaA1 LYS 41 HB3 0.03 0.00 0.03 -0.04 1.79 1.80 2hxaA1 LYS 41 HG2 0.07 0.02 -0.29 -0.04 1.46 1.23 2hxaA1 LYS 41 HG3 0.09 -0.00 -0.33 -0.04 1.46 1.18 2hxaA1 LYS 41 HD2 0.07 0.13 -0.27 -0.04 1.69 1.58 2hxaA1 LYS 41 HD3 0.06 -0.08 -0.15 -0.04 1.68 1.46 2hxaA1 LYS 41 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.85 2hxaA1 LYS 41 HE3 0.03 0.00 -0.09 -0.04 2.99 2.89 2hxaA1 ASN 42 H 0.02 0.05 -0.17 -0.55 8.53 7.89 2hxaA1 ASN 42 HA 0.08 0.19 0.61 -0.75 4.76 4.88 2hxaA1 ASN 42 HB2 0.04 0.05 0.12 -0.04 2.88 3.04 2hxaA1 ASN 42 HB3 0.03 -0.02 0.03 -0.04 2.79 2.78 2hxaA1 ASN 42 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2hxaA1 ASN 42 HD22 0.02 0.02 -0.00 -0.04 7.74 7.73 2hxaA1 VAL 43 H 0.03 0.15 -0.70 -0.55 8.24 7.17 2hxaA1 VAL 43 HA 0.05 0.22 0.90 -0.75 4.13 4.54 2hxaA1 VAL 43 HB 0.01 -0.02 0.03 -0.04 2.12 2.11 2hxaA1 VAL 43 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 2hxaA1 VAL 43 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.79 2hxaA1 MET 44 H 0.03 0.52 -0.07 -0.55 8.47 8.40 2hxaA1 MET 44 HA 0.07 0.18 0.68 -0.75 4.52 4.70 2hxaA1 MET 44 HB2 0.01 0.01 -0.15 -0.04 2.15 1.98 2hxaA1 MET 44 HB3 0.02 -0.07 0.08 -0.04 2.03 2.02 2hxaA1 MET 44 HG2 0.02 -0.08 0.04 -0.04 2.63 2.57 2hxaA1 MET 44 HG3 -0.10 0.01 -0.03 -0.04 2.56 2.40 2hxaA1 MET 44 HE3 -0.08 0.05 -0.02 -0.04 2.10 2.02 2hxaA1 GLY 45 H 0.11 0.17 -0.10 -0.55 8.43 8.07 2hxaA1 GLY 45 HA2 0.07 0.24 0.74 -0.51 4.01 4.55 2hxaA1 GLY 45 HA3 0.12 0.05 0.28 -0.51 4.01 3.95 2hxaA1 HIS 46 H 0.18 0.56 0.31 -0.55 8.41 8.91 2hxaA1 HIS 46 HA 0.15 0.09 0.84 -0.75 4.63 4.96 2hxaA1 HIS 46 HB2 0.06 0.01 -0.02 -0.04 3.26 3.27 2hxaA1 HIS 46 HB3 0.08 0.02 -0.04 -0.04 3.20 3.21 2hxaA1 HIS 46 HD2 -0.88 0.10 -0.21 -0.04 6.97 5.94 2hxaA1 HIS 46 HE1 -0.39 -0.05 -0.12 -0.04 7.75 7.13 2hxaA1 ASN 47 H 0.28 0.09 0.15 -0.55 8.53 8.51 2hxaA1 ASN 47 HA 0.28 0.26 0.47 -0.75 4.76 5.02 2hxaA1 ASN 47 HB2 0.23 0.08 -0.06 -0.04 2.88 3.09 2hxaA1 ASN 47 HB3 0.21 0.02 -0.25 -0.04 2.79 2.73 2hxaA1 ASN 47 HD21 0.14 -0.02 -0.07 -0.04 7.03 7.05 2hxaA1 ASN 47 HD22 0.17 0.20 -0.12 -0.04 7.74 7.94 2hxaA1 TRP 48 H 0.35 0.20 0.10 -0.55 7.97 8.07 2hxaA1 TRP 48 HA 0.13 0.23 0.77 -0.75 4.62 5.00 2hxaA1 TRP 48 HB2 0.02 0.04 -0.19 -0.04 3.23 3.05 2hxaA1 TRP 48 HB3 0.00 -0.06 0.02 -0.04 3.23 3.15 2hxaA1 TRP 48 HD1 -0.75 0.03 -0.18 -0.04 7.22 6.28 2hxaA1 TRP 48 HE1 -1.50 -0.01 -0.22 -0.04 10.20 8.44 2hxaA1 TRP 48 HE3 -0.02 -0.08 -0.38 -0.04 7.59 7.07 2hxaA1 TRP 48 HZ2 -0.19 -0.01 -0.24 -0.04 7.44 6.96 2hxaA1 TRP 48 HZ3 -0.04 -0.02 -0.33 -0.04 7.13 6.70 2hxaA1 TRP 48 HH2 -0.01 -0.00 -0.25 -0.04 7.19 6.89 2hxaA1 VAL 49 H -0.78 0.40 0.27 -0.55 8.24 7.57 2hxaA1 VAL 49 HA -0.28 0.23 1.04 -0.75 4.13 4.37 2hxaA1 VAL 49 HB -1.12 0.02 0.02 -0.04 2.12 0.99 2hxaA1 VAL 49 HG13 -0.26 0.00 -0.16 -0.04 0.97 0.51 2hxaA1 VAL 49 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.66 2hxaA1 LEU 50 H -0.42 0.75 0.37 -0.55 8.37 8.51 2hxaA1 LEU 50 HA -0.58 0.34 1.13 -0.75 4.35 4.48 2hxaA1 LEU 50 HB2 -0.76 -0.04 -0.10 -0.04 1.64 0.70 2hxaA1 LEU 50 HB3 -0.36 -0.09 0.12 -0.04 1.64 1.27 2hxaA1 LEU 50 HG -0.26 -0.00 -0.22 -0.04 1.64 1.12 2hxaA1 LEU 50 HD13 -0.08 0.06 -0.18 -0.04 0.93 0.69 2hxaA1 LEU 50 HD23 -0.51 -0.01 -0.21 -0.04 0.89 0.12 2hxaA1 SER 51 H -0.02 0.67 0.33 -0.55 8.46 8.89 2hxaA1 SER 51 HA 0.04 0.12 0.54 -0.75 4.49 4.44 2hxaA1 SER 51 HB2 0.09 -0.00 0.20 -0.04 3.95 4.20 2hxaA1 SER 51 HB3 0.13 0.01 -0.12 -0.04 3.93 3.91 2hxaA1 THR 52 H 0.12 0.18 0.21 -0.55 8.28 8.24 2hxaA1 THR 52 HA 0.03 0.24 0.93 -0.75 4.39 4.83 2hxaA1 THR 52 HB -0.09 -0.00 0.24 -0.04 4.32 4.42 2hxaA1 THR 52 HG23 0.01 0.05 0.11 -0.04 1.22 1.35 2hxaA1 ALA 53 H -0.08 0.61 0.28 -0.55 8.40 8.65 2hxaA1 ALA 53 HA -0.03 0.09 0.42 -0.75 4.34 4.07 2hxaA1 ALA 53 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 2hxaA1 ALA 54 H -0.05 0.11 -0.08 -0.55 8.40 7.83 2hxaA1 ALA 54 HA -0.04 0.12 0.48 -0.75 4.34 4.14 2hxaA1 ALA 54 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 2hxaA1 ASP 55 H -0.01 0.16 -0.34 -0.55 8.40 7.67 2hxaA1 ASP 55 HA -0.02 0.12 0.50 -0.75 4.63 4.48 2hxaA1 ASP 55 HB2 0.03 -0.00 0.14 -0.04 2.71 2.85 2hxaA1 ASP 55 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 2hxaA1 MET 56 H -0.05 0.35 -0.35 -0.55 8.47 7.87 2hxaA1 MET 56 HA -0.15 0.02 0.16 -0.75 4.52 3.79 2hxaA1 MET 56 HB2 -0.10 0.04 0.00 -0.04 2.15 2.05 2hxaA1 MET 56 HB3 -0.17 0.16 0.12 -0.04 2.03 2.10 2hxaA1 MET 56 HG2 -0.47 -0.01 -0.32 -0.04 2.63 1.79 2hxaA1 MET 56 HG3 -1.46 -0.04 -0.14 -0.04 2.56 0.87 2hxaA1 MET 56 HE3 -0.14 0.01 -0.03 -0.04 2.10 1.90 2hxaA1 GLN 57 H -0.13 0.24 -0.14 -0.55 8.47 7.89 2hxaA1 GLN 57 HA -0.17 0.07 0.29 -0.75 4.36 3.80 2hxaA1 GLN 57 HB2 -0.10 0.05 0.08 -0.04 2.15 2.14 2hxaA1 GLN 57 HB3 -0.07 0.02 0.06 -0.04 2.02 1.98 2hxaA1 GLN 57 HG2 -0.06 0.03 -0.02 -0.04 2.40 2.31 2hxaA1 GLN 57 HG3 -0.06 -0.02 -0.16 -0.04 2.39 2.11 2hxaA1 GLN 57 HE21 -0.08 0.03 -0.01 -0.04 6.97 6.87 2hxaA1 GLN 57 HE22 -0.08 -0.07 0.05 -0.04 7.69 7.55 2hxaA1 GLY 58 H -0.06 0.18 -0.21 -0.55 8.43 7.79 2hxaA1 GLY 58 HA2 -0.04 0.04 0.43 -0.51 4.01 3.94 2hxaA1 GLY 58 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 2hxaA1 VAL 59 H -0.03 0.56 -0.11 -0.55 8.24 8.11 2hxaA1 VAL 59 HA 0.02 -0.02 0.48 -0.75 4.13 3.86 2hxaA1 VAL 59 HB 0.08 0.12 0.04 -0.04 2.12 2.32 2hxaA1 VAL 59 HG13 0.22 -0.01 -0.21 -0.04 0.97 0.93 2hxaA1 VAL 59 HG23 0.07 0.03 -0.13 -0.04 0.95 0.89 2hxaA1 VAL 60 H -0.13 0.65 -0.08 -0.55 8.24 8.13 2hxaA1 VAL 60 HA 0.01 0.03 0.45 -0.75 4.13 3.87 2hxaA1 VAL 60 HB -0.19 0.09 0.14 -0.04 2.12 2.12 2hxaA1 VAL 60 HG13 -0.09 0.04 -0.07 -0.04 0.97 0.80 2hxaA1 VAL 60 HG23 -0.45 0.01 -0.04 -0.04 0.95 0.43 2hxaA1 THR 61 H -0.06 0.61 -0.03 -0.55 8.28 8.26 2hxaA1 THR 61 HA -0.02 0.03 0.41 -0.75 4.39 4.05 2hxaA1 THR 61 HB -0.03 0.02 0.14 -0.04 4.32 4.41 2hxaA1 THR 61 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 2hxaA1 ASP 62 H -0.01 0.53 -0.15 -0.55 8.40 8.23 2hxaA1 ASP 62 HA 0.01 0.04 0.38 -0.75 4.63 4.31 2hxaA1 ASP 62 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 2hxaA1 ASP 62 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 2hxaA1 GLY 63 H 0.03 0.56 -0.21 -0.55 8.43 8.25 2hxaA1 GLY 63 HA2 0.05 -0.16 0.09 -0.51 4.01 3.47 2hxaA1 GLY 63 HA3 0.07 0.29 0.18 -0.51 4.01 4.04 2hxaA1 MET 64 H 0.05 0.77 -0.04 -0.55 8.47 8.69 2hxaA1 MET 64 HA 0.19 -0.04 0.41 -0.75 4.52 4.32 2hxaA1 MET 64 HB2 0.01 0.13 0.16 -0.04 2.15 2.40 2hxaA1 MET 64 HB3 0.02 -0.06 -0.03 -0.04 2.03 1.92 2hxaA1 MET 64 HG2 -0.11 -0.06 0.07 -0.04 2.63 2.49 2hxaA1 MET 64 HG3 -0.05 0.12 0.04 -0.04 2.56 2.64 2hxaA1 MET 64 HE3 -0.03 -0.01 -0.00 -0.04 2.10 2.01 2hxaA1 ALA 65 H 0.04 0.41 -0.39 -0.55 8.40 7.91 2hxaA1 ALA 65 HA 0.04 0.02 0.36 -0.75 4.34 4.01 2hxaA1 ALA 65 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2hxaA1 SER 66 H 0.04 0.30 -0.46 -0.55 8.46 7.79 2hxaA1 SER 66 HA -0.01 0.03 0.56 -0.75 4.49 4.31 2hxaA1 SER 66 HB2 0.01 0.06 -0.18 -0.04 3.95 3.80 2hxaA1 SER 66 HB3 -0.03 -0.03 -0.06 -0.04 3.93 3.78 2hxaA1 GLY 67 H 0.04 0.37 -0.32 -0.55 8.43 7.98 2hxaA1 GLY 67 HA2 -0.13 0.12 0.29 -0.51 4.01 3.79 2hxaA1 GLY 67 HA3 -0.13 0.06 0.23 -0.51 4.01 3.66 2hxaA1 LEU 68 H -0.38 0.19 0.14 -0.55 8.37 7.78 2hxaA1 LEU 68 HA -0.99 0.06 0.28 -0.75 4.35 2.95 2hxaA1 LEU 68 HB2 -0.15 0.08 0.10 -0.04 1.64 1.64 2hxaA1 LEU 68 HB3 -0.15 -0.02 0.17 -0.04 1.64 1.60 2hxaA1 LEU 68 HG -0.07 0.01 -0.24 -0.04 1.64 1.30 2hxaA1 LEU 68 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.84 2hxaA1 LEU 68 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 2hxaA1 ASP 69 H -0.15 0.12 -0.03 -0.55 8.40 7.79 2hxaA1 ASP 69 HA -0.07 0.04 0.41 -0.75 4.63 4.26 2hxaA1 ASP 69 HB2 -0.05 0.06 -0.01 -0.04 2.71 2.67 2hxaA1 ASP 69 HB3 -0.05 -0.02 0.11 -0.04 2.70 2.70 2hxaA1 LYS 70 H -0.16 0.30 -0.59 -0.55 8.42 7.41 2hxaA1 LYS 70 HA -0.04 0.14 0.73 -0.75 4.32 4.40 2hxaA1 LYS 70 HB2 -0.07 0.06 -0.10 -0.04 1.87 1.72 2hxaA1 LYS 70 HB3 -0.04 0.08 0.16 -0.04 1.79 1.95 2hxaA1 LYS 70 HG2 -0.04 -0.07 -0.22 -0.04 1.46 1.08 2hxaA1 LYS 70 HG3 -0.06 0.20 -0.01 -0.04 1.46 1.55 2hxaA1 LYS 70 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 2hxaA1 LYS 70 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.63 2hxaA1 LYS 70 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 2hxaA1 LYS 70 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 2hxaA1 ASP 71 H -0.12 0.60 -0.31 -0.55 8.40 8.02 2hxaA1 ASP 71 HA -0.02 0.02 0.26 -0.75 4.63 4.14 2hxaA1 ASP 71 HB2 0.05 0.12 -0.14 -0.04 2.71 2.70 2hxaA1 ASP 71 HB3 0.10 -0.06 0.15 -0.04 2.70 2.85 2hxaA1 TYR 72 H -0.31 0.47 -0.34 -0.55 8.29 7.56 2hxaA1 TYR 72 HA -0.00 0.18 0.05 -0.75 4.56 4.03 2hxaA1 TYR 72 HB2 0.01 0.03 -0.27 -0.04 3.06 2.79 2hxaA1 TYR 72 HB3 -0.00 -0.07 -0.19 -0.04 2.98 2.68 2hxaA1 TYR 72 HD2 -0.00 0.07 -0.18 -0.04 7.15 6.99 2hxaA1 TYR 72 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 2hxaA1 LEU 73 H -0.00 0.39 -0.40 -0.55 8.37 7.82 2hxaA1 LEU 73 HA 0.02 0.01 0.68 -0.75 4.35 4.31 2hxaA1 LEU 73 HB2 -0.09 0.11 -0.09 -0.04 1.64 1.54 2hxaA1 LEU 73 HB3 -0.12 -0.02 -0.09 -0.04 1.64 1.36 2hxaA1 LEU 73 HG 0.00 0.18 -0.38 -0.04 1.64 1.40 2hxaA1 LEU 73 HD13 -0.41 -0.02 -0.09 -0.04 0.93 0.37 2hxaA1 LEU 73 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 2hxaA1 LYS 74 H 0.00 0.07 -0.04 -0.55 8.42 7.90 2hxaA1 LYS 74 HA -0.00 0.15 0.50 -0.75 4.32 4.21 2hxaA1 LYS 74 HB2 0.00 -0.01 -0.09 -0.04 1.87 1.74 2hxaA1 LYS 74 HB3 -0.00 -0.12 0.04 -0.04 1.79 1.67 2hxaA1 LYS 74 HG2 -0.00 0.17 -0.22 -0.04 1.46 1.37 2hxaA1 LYS 74 HG3 -0.00 0.03 0.00 -0.04 1.46 1.45 2hxaA1 LYS 74 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2hxaA1 LYS 74 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2hxaA1 LYS 74 HE2 0.00 -0.11 -0.05 -0.04 2.99 2.79 2hxaA1 LYS 74 HE3 0.00 0.14 -0.14 -0.04 2.99 2.95 2hxaA1 PRO 75 HA -0.01 0.01 0.40 -0.51 4.44 4.34 2hxaA1 PRO 75 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 2hxaA1 PRO 75 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2hxaA1 PRO 75 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2hxaA1 PRO 75 HG3 -0.01 0.09 0.12 -0.04 2.03 2.20 2hxaA1 PRO 75 HD2 -0.01 0.04 0.19 -0.04 3.68 3.87 2hxaA1 PRO 75 HD3 -0.01 0.25 0.31 -0.04 3.65 4.16 2hxaA1 ASP 76 H 0.01 0.13 0.15 -0.55 8.40 8.15 2hxaA1 ASP 76 HA 0.03 0.03 0.29 -0.75 4.63 4.23 2hxaA1 ASP 76 HB2 0.02 -0.05 -0.18 -0.04 2.71 2.45 2hxaA1 ASP 76 HB3 0.01 0.13 -0.06 -0.04 2.70 2.74 2hxaA1 ASP 77 H -0.01 0.29 -0.24 -0.55 8.40 7.89 2hxaA1 ASP 77 HA 0.01 0.01 0.38 -0.75 4.63 4.27 2hxaA1 ASP 77 HB2 -0.01 0.32 0.07 -0.04 2.71 3.05 2hxaA1 ASP 77 HB3 -0.02 -0.04 0.11 -0.04 2.70 2.71 2hxaA1 SER 78 H 0.01 0.15 0.22 -0.55 8.46 8.29 2hxaA1 SER 78 HA 0.02 0.20 0.41 -0.75 4.49 4.37 2hxaA1 SER 78 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 2hxaA1 SER 78 HB3 0.02 0.08 0.13 -0.04 3.93 4.12 2hxaA1 ARG 79 H 0.02 0.01 -0.31 -0.55 8.46 7.62 2hxaA1 ARG 79 HA 0.03 0.13 0.57 -0.75 4.34 4.31 2hxaA1 ARG 79 HB2 0.03 0.01 -0.02 -0.04 1.90 1.88 2hxaA1 ARG 79 HB3 0.03 -0.07 0.07 -0.04 1.80 1.79 2hxaA1 ARG 79 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2hxaA1 ARG 79 HG3 0.01 -0.04 -0.05 -0.04 1.67 1.55 2hxaA1 ARG 79 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2hxaA1 ARG 79 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2hxaA1 VAL 80 H 0.02 0.23 -0.36 -0.55 8.24 7.58 2hxaA1 VAL 80 HA -0.01 0.15 0.70 -0.75 4.13 4.22 2hxaA1 VAL 80 HB 0.01 0.14 0.07 -0.04 2.12 2.31 2hxaA1 VAL 80 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 2hxaA1 VAL 80 HG23 -0.02 -0.04 -0.07 -0.04 0.95 0.78 2hxaA1 ILE 81 H -0.06 0.50 0.33 -0.55 8.25 8.46 2hxaA1 ILE 81 HA -0.04 0.09 0.44 -0.75 4.18 3.93 2hxaA1 ILE 81 HB -0.24 -0.04 -0.03 -0.04 1.89 1.54 2hxaA1 ILE 81 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.44 2hxaA1 ILE 81 HG13 -0.02 0.09 0.02 -0.04 1.21 1.26 2hxaA1 ILE 81 HG23 -0.26 -0.01 -0.15 -0.04 0.93 0.46 2hxaA1 ILE 81 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.60 2hxaA1 ALA 82 H -0.11 0.28 0.11 -0.55 8.40 8.14 2hxaA1 ALA 82 HA 0.06 0.15 0.48 -0.75 4.34 4.27 2hxaA1 ALA 82 HB3 -0.02 0.01 -0.15 -0.04 1.41 1.20 2hxaA1 HIS 83 H -0.02 0.31 0.17 -0.55 8.41 8.34 2hxaA1 HIS 83 HA 0.18 0.30 0.74 -0.75 4.63 5.10 2hxaA1 HIS 83 HB2 0.05 0.08 0.14 -0.04 3.26 3.49 2hxaA1 HIS 83 HB3 -0.02 -0.06 -0.06 -0.04 3.20 3.01 2hxaA1 HIS 83 HD2 0.03 -0.02 -0.17 -0.04 6.97 6.76 2hxaA1 HIS 83 HE1 0.05 -0.03 -0.12 -0.04 7.75 7.60 2hxaA1 THR 84 H 0.33 0.36 0.29 -0.55 8.28 8.71 2hxaA1 THR 84 HA 0.05 0.14 0.75 -0.75 4.39 4.57 2hxaA1 THR 84 HB 0.11 -0.04 0.05 -0.04 4.32 4.41 2hxaA1 THR 84 HG23 0.15 -0.00 -0.09 -0.04 1.22 1.25 2hxaA1 LYS 85 H 0.08 0.06 0.08 -0.55 8.42 8.09 2hxaA1 LYS 85 HA 0.18 0.17 0.68 -0.75 4.32 4.60 2hxaA1 LYS 85 HB2 0.09 0.00 0.15 -0.04 1.87 2.07 2hxaA1 LYS 85 HB3 0.07 -0.01 0.11 -0.04 1.79 1.93 2hxaA1 LYS 85 HG2 0.07 -0.10 -0.03 -0.04 1.46 1.36 2hxaA1 LYS 85 HG3 0.09 0.16 -0.40 -0.04 1.46 1.28 2hxaA1 LYS 85 HD2 0.05 0.02 -0.01 -0.04 1.69 1.70 2hxaA1 LYS 85 HD3 0.05 0.00 0.03 -0.04 1.68 1.72 2hxaA1 LYS 85 HE2 0.03 -0.00 0.05 -0.04 2.99 3.03 2hxaA1 LYS 85 HE3 0.03 -0.05 0.08 -0.04 2.99 3.01 2hxaA1 LEU 86 H 0.12 0.11 0.10 -0.55 8.37 8.16 2hxaA1 LEU 86 HA 0.18 0.25 0.61 -0.75 4.35 4.64 2hxaA1 LEU 86 HB2 0.15 0.04 0.01 -0.04 1.64 1.81 2hxaA1 LEU 86 HB3 0.11 -0.04 0.03 -0.04 1.64 1.70 2hxaA1 LEU 86 HG 0.17 -0.01 -0.18 -0.04 1.64 1.57 2hxaA1 LEU 86 HD13 0.25 0.03 -0.43 -0.04 0.93 0.73 2hxaA1 LEU 86 HD23 0.19 -0.01 -0.13 -0.04 0.89 0.90 2hxaA1 ILE 87 H 0.19 0.69 0.30 -0.55 8.25 8.88 2hxaA1 ILE 87 HA 0.10 0.12 0.94 -0.75 4.18 4.58 2hxaA1 ILE 87 HB 0.13 0.04 -0.12 -0.04 1.89 1.89 2hxaA1 ILE 87 HG12 0.22 0.16 -0.06 -0.04 1.49 1.78 2hxaA1 ILE 87 HG13 0.30 -0.06 -0.16 -0.04 1.21 1.25 2hxaA1 ILE 87 HG23 0.10 0.00 -0.44 -0.04 0.93 0.56 2hxaA1 ILE 87 HD13 0.18 0.02 -0.39 -0.04 0.88 0.66 2hxaA1 GLY 88 H 0.03 0.11 0.11 -0.55 8.43 8.14 2hxaA1 GLY 88 HA2 -0.11 0.32 0.69 -0.51 4.01 4.40 2hxaA1 GLY 88 HA3 -0.09 -0.13 0.29 -0.51 4.01 3.58 2hxaA1 SER 89 H -0.48 0.47 0.15 -0.55 8.46 8.06 2hxaA1 SER 89 HA -0.46 0.00 0.37 -0.75 4.49 3.64 2hxaA1 SER 89 HB2 -0.12 0.00 -0.34 -0.04 3.95 3.45 2hxaA1 SER 89 HB3 -0.37 0.00 -0.10 -0.04 3.93 3.42 2hxaA1 GLY 90 H 0.00 0.56 0.30 -0.55 8.43 8.75 2hxaA1 GLY 90 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2hxaA1 GLY 90 HA3 -0.01 0.06 0.52 -0.51 4.01 4.07 2hxaA1 GLU 91 H 0.00 0.37 -0.39 -0.55 8.60 8.04 2hxaA1 GLU 91 HA 0.02 0.14 0.82 -0.75 4.29 4.52 2hxaA1 GLU 91 HB2 0.05 0.08 0.08 -0.04 2.09 2.25 2hxaA1 GLU 91 HB3 0.04 0.01 0.13 -0.04 1.99 2.12 2hxaA1 GLU 91 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 2hxaA1 GLU 91 HG3 -0.02 0.10 -0.23 -0.04 2.34 2.15 2hxaA1 LYS 92 H 0.03 0.23 0.22 -0.55 8.42 8.35 2hxaA1 LYS 92 HA 0.07 0.22 0.58 -0.75 4.32 4.43 2hxaA1 LYS 92 HB2 0.02 0.09 0.12 -0.04 1.87 2.05 2hxaA1 LYS 92 HB3 0.03 0.01 -0.06 -0.04 1.79 1.73 2hxaA1 LYS 92 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 2hxaA1 LYS 92 HG3 0.01 -0.02 -0.16 -0.04 1.46 1.24 2hxaA1 LYS 92 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.51 2hxaA1 LYS 92 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.55 2hxaA1 LYS 92 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2hxaA1 LYS 92 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2hxaA1 ASP 93 H 0.03 0.62 0.32 -0.55 8.40 8.82 2hxaA1 ASP 93 HA 0.01 0.07 0.56 -0.75 4.63 4.52 2hxaA1 ASP 93 HB2 0.06 0.09 -0.16 -0.04 2.71 2.66 2hxaA1 ASP 93 HB3 0.07 -0.01 -0.01 -0.04 2.70 2.71 2hxaA1 SER 94 H -0.02 0.22 0.24 -0.55 8.46 8.36 2hxaA1 SER 94 HA -0.09 0.35 1.21 -0.75 4.49 5.21 2hxaA1 SER 94 HB2 -0.06 -0.03 0.05 -0.04 3.95 3.86 2hxaA1 SER 94 HB3 -0.11 0.04 -0.01 -0.04 3.93 3.81 2hxaA1 VAL 95 H -0.11 0.49 0.35 -0.55 8.24 8.41 2hxaA1 VAL 95 HA -0.02 0.15 0.72 -0.75 4.13 4.23 2hxaA1 VAL 95 HB 0.02 0.07 -0.09 -0.04 2.12 2.08 2hxaA1 VAL 95 HG13 0.13 -0.03 -0.19 -0.04 0.97 0.84 2hxaA1 VAL 95 HG23 0.07 -0.00 0.01 -0.04 0.95 0.99 2hxaA1 THR 96 H 0.00 0.25 0.19 -0.55 8.28 8.17 2hxaA1 THR 96 HA -0.12 0.39 0.97 -0.75 4.39 4.88 2hxaA1 THR 96 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 2hxaA1 THR 96 HG23 -0.13 -0.00 -0.15 -0.04 1.22 0.91 2hxaA1 PHE 97 H -0.36 0.50 0.29 -0.55 8.34 8.22 2hxaA1 PHE 97 HA 0.02 0.18 0.74 -0.75 4.62 4.81 2hxaA1 PHE 97 HB2 0.04 0.05 0.05 -0.04 3.15 3.25 2hxaA1 PHE 97 HB3 0.06 0.06 -0.09 -0.04 3.06 3.05 2hxaA1 PHE 97 HD2 0.07 0.08 -0.40 -0.04 7.28 6.98 2hxaA1 PHE 97 HE2 0.10 -0.01 -0.28 -0.04 7.38 7.15 2hxaA1 PHE 97 HZ -0.02 -0.03 -0.25 -0.04 7.32 6.98 2hxaA1 ASP 98 H 0.19 0.22 0.15 -0.55 8.40 8.41 2hxaA1 ASP 98 HA 0.01 0.16 0.79 -0.75 4.63 4.84 2hxaA1 ASP 98 HB2 0.09 0.02 0.18 -0.04 2.71 2.96 2hxaA1 ASP 98 HB3 0.05 -0.02 0.11 -0.04 2.70 2.79 2hxaA1 VAL 99 H -0.01 0.58 0.27 -0.55 8.24 8.53 2hxaA1 VAL 99 HA 0.14 0.01 0.33 -0.75 4.13 3.85 2hxaA1 VAL 99 HB 0.01 0.20 0.02 -0.04 2.12 2.31 2hxaA1 VAL 99 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2hxaA1 VAL 99 HG23 -0.04 -0.05 -0.36 -0.04 0.95 0.46 2hxaA1 SER 100 H 0.05 0.09 -0.26 -0.55 8.46 7.79 2hxaA1 SER 100 HA 0.04 0.11 0.43 -0.75 4.49 4.31 2hxaA1 SER 100 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 2hxaA1 SER 100 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 2hxaA1 LYS 101 H 0.09 0.45 -0.47 -0.55 8.42 7.93 2hxaA1 LYS 101 HA 0.04 0.07 0.50 -0.75 4.32 4.18 2hxaA1 LYS 101 HB2 0.11 0.20 0.06 -0.04 1.87 2.20 2hxaA1 LYS 101 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 2hxaA1 LYS 101 HG2 0.04 0.00 0.02 -0.04 1.46 1.49 2hxaA1 LYS 101 HG3 0.07 -0.10 0.02 -0.04 1.46 1.42 2hxaA1 LYS 101 HD2 0.09 -0.05 0.08 -0.04 1.69 1.77 2hxaA1 LYS 101 HD3 0.02 0.05 0.06 -0.04 1.68 1.78 2hxaA1 LYS 101 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 2hxaA1 LYS 101 HE3 0.06 -0.08 0.05 -0.04 2.99 2.98 2hxaA1 LEU 102 H 0.05 0.56 -0.37 -0.55 8.37 8.06 2hxaA1 LEU 102 HA -0.07 0.09 0.84 -0.75 4.35 4.46 2hxaA1 LEU 102 HB2 0.01 0.14 0.02 -0.04 1.64 1.77 2hxaA1 LEU 102 HB3 -0.06 -0.07 -0.09 -0.04 1.64 1.38 2hxaA1 LEU 102 HG 0.05 0.00 -0.20 -0.04 1.64 1.45 2hxaA1 LEU 102 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.70 2hxaA1 LEU 102 HD23 -0.82 0.02 -0.20 -0.04 0.89 -0.16 2hxaA1 LYS 103 H 0.34 0.12 0.09 -0.55 8.42 8.42 2hxaA1 LYS 103 HA 0.09 0.16 0.81 -0.75 4.32 4.62 2hxaA1 LYS 103 HB2 0.11 0.05 0.03 -0.04 1.87 2.02 2hxaA1 LYS 103 HB3 0.13 -0.09 0.13 -0.04 1.79 1.93 2hxaA1 GLU 104 H 0.06 0.16 0.12 -0.55 8.60 8.39 2hxaA1 GLU 104 HA 0.07 0.00 0.33 -0.75 4.29 3.94 2hxaA1 GLU 104 HB2 0.04 0.02 0.09 -0.04 2.09 2.19 2hxaA1 GLU 104 HB3 0.04 0.02 0.15 -0.04 1.99 2.16 2hxaA1 GLU 104 HG2 0.03 -0.00 0.02 -0.04 2.34 2.34 2hxaA1 GLU 104 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.23 2hxaA1 GLY 105 H 0.06 0.39 0.31 -0.55 8.43 8.65 2hxaA1 GLY 105 HA2 0.03 -0.01 0.38 -0.51 4.01 3.91 2hxaA1 GLY 105 HA3 0.02 0.05 0.48 -0.51 4.01 4.05 2hxaA1 GLU 106 H 0.08 0.32 -0.18 -0.55 8.60 8.28 2hxaA1 GLU 106 HA -0.07 0.14 0.58 -0.75 4.29 4.19 2hxaA1 GLU 106 HB2 -0.04 0.06 0.00 -0.04 2.09 2.07 2hxaA1 GLU 106 HB3 -0.11 0.04 0.07 -0.04 1.99 1.95 2hxaA1 GLU 106 HG2 -0.45 -0.18 0.14 -0.04 2.34 1.81 2hxaA1 GLU 106 HG3 -0.17 0.03 0.13 -0.04 2.34 2.28 2hxaA1 GLN 107 H -0.26 0.11 0.17 -0.55 8.47 7.95 2hxaA1 GLN 107 HA -0.09 0.21 0.70 -0.75 4.36 4.42 2hxaA1 GLN 107 HB2 -0.14 -0.06 0.27 -0.04 2.15 2.18 2hxaA1 GLN 107 HB3 -0.10 -0.05 0.11 -0.04 2.02 1.94 2hxaA1 GLN 107 HG2 -0.05 0.08 0.01 -0.04 2.40 2.40 2hxaA1 GLN 107 HG3 -0.07 0.03 0.05 -0.04 2.39 2.35 2hxaA1 GLN 107 HE21 -0.04 0.01 0.00 -0.04 6.97 6.90 2hxaA1 GLN 107 HE22 -0.04 0.03 -0.00 -0.04 7.69 7.63 2hxaA1 TYR 108 H 0.05 0.47 0.38 -0.55 8.29 8.64 2hxaA1 TYR 108 HA -0.00 0.03 1.17 -0.75 4.56 5.01 2hxaA1 TYR 108 HB2 0.02 0.15 0.12 -0.04 3.06 3.31 2hxaA1 TYR 108 HB3 -0.01 0.10 0.03 -0.04 2.98 3.05 2hxaA1 TYR 108 HD2 -0.01 0.09 -0.19 -0.04 7.15 7.00 2hxaA1 TYR 108 HE2 0.00 0.06 -0.02 -0.04 6.85 6.85 2hxaA1 MET 109 H 0.14 0.57 0.23 -0.55 8.47 8.86 2hxaA1 MET 109 HA 0.02 0.22 1.15 -0.75 4.52 5.16 2hxaA1 MET 109 HB2 0.13 -0.06 -0.04 -0.04 2.15 2.15 2hxaA1 MET 109 HB3 0.09 0.13 0.03 -0.04 2.03 2.24 2hxaA1 MET 109 HG2 -0.00 -0.18 -0.21 -0.04 2.63 2.19 2hxaA1 MET 109 HG3 -0.04 0.00 -0.02 -0.04 2.56 2.46 2hxaA1 MET 109 HE3 -0.09 0.01 -0.04 -0.04 2.10 1.94 2hxaA1 PHE 110 H -0.23 0.51 0.18 -0.55 8.34 8.25 2hxaA1 PHE 110 HA -0.68 0.45 1.01 -0.75 4.62 4.65 2hxaA1 PHE 110 HB2 -1.48 -0.02 -0.01 -0.04 3.15 1.60 2hxaA1 PHE 110 HB3 -0.37 -0.05 -0.15 -0.04 3.06 2.45 2hxaA1 PHE 110 HD2 -0.19 0.02 -0.46 -0.04 7.28 6.61 2hxaA1 PHE 110 HE2 -0.19 0.02 -0.31 -0.04 7.38 6.85 2hxaA1 PHE 110 HZ 0.05 0.06 -0.49 -0.04 7.32 6.89 2hxaA1 PHE 111 H -0.70 0.34 0.31 -0.55 8.34 7.74 2hxaA1 PHE 111 HA 0.23 0.18 0.68 -0.75 4.62 4.95 2hxaA1 PHE 111 HB2 0.01 0.09 0.03 -0.04 3.15 3.23 2hxaA1 PHE 111 HB3 -0.08 0.08 -0.01 -0.04 3.06 3.01 2hxaA1 PHE 111 HD2 -0.08 -0.00 -0.64 -0.04 7.28 6.52 2hxaA1 PHE 111 HE2 -0.07 -0.02 -0.22 -0.04 7.38 7.04 2hxaA1 PHE 111 HZ -0.07 -0.03 -0.23 -0.04 7.32 6.95 2hxaA1 CYS 112 H 0.38 0.58 0.22 -0.55 8.50 9.13 2hxaA1 CYS 112 HA 0.24 0.15 0.75 -0.75 4.58 4.96 2hxaA1 CYS 112 HB2 0.11 0.15 0.13 -0.04 2.97 3.32 2hxaA1 CYS 112 HB3 0.04 0.02 0.12 -0.04 2.97 3.11 2hxaA1 SER 113 H 0.16 0.18 -0.02 -0.55 8.46 8.24 2hxaA1 SER 113 HA 0.22 0.02 0.34 -0.75 4.49 4.32 2hxaA1 SER 113 HB2 0.12 0.03 0.04 -0.04 3.95 4.09 2hxaA1 SER 113 HB3 0.23 -0.06 -0.01 -0.04 3.93 4.04 2hxaA1 PRO 114 HA -0.38 0.14 0.60 -0.51 4.44 4.28 2hxaA1 PRO 114 HB2 -0.98 0.07 -0.06 -0.04 2.28 1.27 2hxaA1 PRO 114 HB3 -1.52 0.01 0.02 -0.04 2.02 0.49 2hxaA1 PRO 114 HG2 -0.32 0.11 -0.04 -0.04 2.03 1.74 2hxaA1 PRO 114 HG3 -0.31 0.04 -0.12 -0.04 2.03 1.60 2hxaA1 PRO 114 HD2 0.02 -0.11 -0.02 -0.04 3.68 3.53 2hxaA1 PRO 114 HD3 -0.01 0.22 -0.03 -0.04 3.65 3.79 2hxaA1 HIS 115 H -0.09 0.11 -0.43 -0.55 8.41 7.45 2hxaA1 HIS 115 HA -0.05 0.23 0.97 -0.75 4.63 5.02 2hxaA1 HIS 115 HB2 -0.05 -0.01 0.02 -0.04 3.26 3.18 2hxaA1 HIS 115 HB3 -0.05 0.02 0.14 -0.04 3.20 3.27 2hxaA1 HIS 115 HD2 -0.03 0.02 -0.05 -0.04 6.97 6.86 2hxaA1 HIS 115 HE1 -0.04 0.03 -0.08 -0.04 7.75 7.61 2hxaA1 GLN 116 H 0.01 0.38 -0.10 -0.55 8.47 8.22 2hxaA1 GLN 116 HA 0.04 0.07 0.47 -0.75 4.36 4.18 2hxaA1 GLN 116 HB2 0.06 0.17 0.06 -0.04 2.15 2.40 2hxaA1 GLN 116 HB3 -0.09 -0.00 0.06 -0.04 2.02 1.95 2hxaA1 GLN 116 HG2 -0.09 -0.00 -0.08 -0.04 2.40 2.18 2hxaA1 GLN 116 HG3 -0.47 -0.03 -0.12 -0.04 2.39 1.74 2hxaA1 GLN 116 HE21 -0.17 -0.02 -0.14 -0.04 6.97 6.61 2hxaA1 GLN 116 HE22 -0.24 -0.01 -0.14 -0.04 7.69 7.26 2hxaA1 GLY 117 H -0.04 0.21 -0.19 -0.55 8.43 7.86 2hxaA1 GLY 117 HA2 -0.05 0.07 0.35 -0.51 4.01 3.87 2hxaA1 GLY 117 HA3 -0.04 0.06 0.24 -0.51 4.01 3.76 2hxaA1 ALA 118 H 0.01 0.14 -0.51 -0.55 8.40 7.49 2hxaA1 ALA 118 HA -0.00 0.11 0.70 -0.75 4.34 4.39 2hxaA1 ALA 118 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2hxaA1 GLY 119 H -0.01 0.38 -0.46 -0.55 8.43 7.79 2hxaA1 GLY 119 HA2 -0.02 -0.00 0.27 -0.51 4.01 3.75 2hxaA1 GLY 119 HA3 -0.01 0.11 0.64 -0.51 4.01 4.24 2hxaA1 MET 120 H -0.00 0.37 0.08 -0.55 8.47 8.37 2hxaA1 MET 120 HA -0.03 0.10 0.64 -0.75 4.52 4.47 2hxaA1 MET 120 HB2 -0.09 0.21 0.03 -0.04 2.15 2.26 2hxaA1 MET 120 HB3 -0.06 -0.23 0.05 -0.04 2.03 1.74 2hxaA1 MET 120 HG2 -1.25 -0.08 -0.16 -0.04 2.63 1.10 2hxaA1 MET 120 HG3 -0.46 0.07 -0.28 -0.04 2.56 1.86 2hxaA1 MET 120 HE3 -1.50 -0.01 -0.22 -0.04 2.10 0.33 2hxaA1 LYS 121 H 0.10 0.53 0.36 -0.55 8.42 8.86 2hxaA1 LYS 121 HA 0.07 0.08 0.84 -0.75 4.32 4.57 2hxaA1 LYS 121 HB2 -0.06 0.06 0.17 -0.04 1.87 1.99 2hxaA1 LYS 121 HB3 0.05 -0.04 -0.21 -0.04 1.79 1.55 2hxaA1 LYS 121 HG2 -0.02 0.06 -0.25 -0.04 1.46 1.21 2hxaA1 LYS 121 HG3 -0.07 0.00 -0.18 -0.04 1.46 1.17 2hxaA1 LYS 121 HD2 -0.08 -0.04 -0.07 -0.04 1.69 1.45 2hxaA1 LYS 121 HD3 -0.07 0.00 -0.11 -0.04 1.68 1.45 2hxaA1 LYS 121 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.91 2hxaA1 LYS 121 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.90 2hxaA1 GLY 122 H -0.75 0.67 0.40 -0.55 8.43 8.21 2hxaA1 GLY 122 HA2 -0.26 0.12 0.53 -0.51 4.01 3.89 2hxaA1 GLY 122 HA3 -0.74 -0.07 0.45 -0.51 4.01 3.14 2hxaA1 THR 123 H -0.04 0.57 0.27 -0.55 8.28 8.53 2hxaA1 THR 123 HA -0.01 0.25 1.14 -0.75 4.39 5.01 2hxaA1 THR 123 HB 0.06 0.05 0.11 -0.04 4.32 4.50 2hxaA1 THR 123 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 2hxaA1 LEU 124 H 0.16 0.73 0.28 -0.55 8.37 9.00 2hxaA1 LEU 124 HA 0.18 0.28 0.75 -0.75 4.35 4.81 2hxaA1 LEU 124 HB2 0.37 -0.02 -0.26 -0.04 1.64 1.69 2hxaA1 LEU 124 HB3 0.19 -0.03 -0.13 -0.04 1.64 1.63 2hxaA1 LEU 124 HG 0.03 0.04 -0.16 -0.04 1.64 1.51 2hxaA1 LEU 124 HD13 0.25 -0.01 -0.23 -0.04 0.93 0.90 2hxaA1 LEU 124 HD23 -0.02 -0.01 -0.39 -0.04 0.89 0.42 2hxaA1 THR 125 H 0.06 0.63 0.26 -0.55 8.28 8.68 2hxaA1 THR 125 HA 0.15 0.21 0.91 -0.75 4.39 4.91 2hxaA1 THR 125 HB 0.05 -0.05 0.02 -0.04 4.32 4.29 2hxaA1 THR 125 HG23 0.05 0.04 -0.15 -0.04 1.22 1.12 2hxaA1 LEU 126 H 0.11 0.21 0.09 -0.55 8.37 8.23 2hxaA1 LEU 126 HA -0.01 0.20 0.73 -0.75 4.35 4.52 2hxaA1 LEU 126 HB2 0.07 0.02 -0.01 -0.04 1.64 1.67 2hxaA1 LEU 126 HB3 0.06 -0.18 0.13 -0.04 1.64 1.61 2hxaA1 LEU 126 HG 0.01 0.02 -0.11 -0.04 1.64 1.53 2hxaA1 LEU 126 HD13 0.04 0.00 -0.19 -0.04 0.93 0.74 2hxaA1 LEU 126 HD23 0.01 0.04 -0.21 -0.04 0.89 0.69 2hxaA1 LYS 127 H 0.00 0.60 0.13 -0.55 8.42 8.60 2hxaA1 LYS 127 HA 0.02 0.20 0.61 -0.75 4.32 4.40