============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 21 0.840 82.398 -7.250 0.585 -99.200 -91.000 HIS 43 0.900 74.917 -7.606 6.064 -99.200 -91.000 TYR 53 0.840 73.895 0.129 10.902 -99.200 -91.000 PHE 74 1.000 71.455 1.689 -12.038 -99.200 -91.000 TYR 75 0.840 72.552 7.501 -13.352 -99.200 -91.000 TYR 83 0.840 78.085 -1.292 -10.535 -99.200 -91.000 PHE 85 1.000 77.340 0.665 -3.321 -99.200 -91.000 PHE 92 1.000 85.463 8.903 10.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1raxA3 GLN 23 HA 0.02 -0.12 0.22 -0.75 4.36 3.72 1raxA3 GLN 23 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 1raxA3 GLN 23 HB3 0.03 0.10 -0.01 -0.04 2.02 2.10 1raxA3 GLN 23 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 1raxA3 GLN 23 HG3 0.02 -0.03 0.05 -0.04 2.39 2.39 1raxA3 GLN 23 HE21 0.03 0.09 0.02 -0.04 6.97 7.07 1raxA3 GLN 23 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 1raxA3 GLN 24 H 0.02 0.03 0.05 -0.55 8.47 8.03 1raxA3 GLN 24 HA 0.01 0.04 0.36 -0.75 4.36 4.02 1raxA3 GLN 24 HB2 0.02 0.02 0.08 -0.04 2.15 2.23 1raxA3 GLN 24 HB3 0.02 0.00 -0.15 -0.04 2.02 1.85 1raxA3 GLN 24 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.33 1raxA3 GLN 24 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 1raxA3 GLN 24 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 1raxA3 GLN 24 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1raxA3 VAL 25 H 0.01 0.06 0.07 -0.55 8.24 7.82 1raxA3 VAL 25 HA 0.01 0.11 0.41 -0.75 4.13 3.90 1raxA3 VAL 25 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 1raxA3 VAL 25 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.82 1raxA3 VAL 25 HG23 0.00 0.02 0.04 -0.04 0.95 0.98 1raxA3 GLY 26 H 0.02 0.19 0.19 -0.55 8.43 8.29 1raxA3 GLY 26 HA2 0.04 0.04 0.36 -0.51 4.01 3.93 1raxA3 GLY 26 HA3 0.04 -0.06 0.42 -0.51 4.01 3.90 1raxA3 ASP 27 H 0.08 0.09 0.16 -0.55 8.40 8.18 1raxA3 ASP 27 HA 0.14 0.15 0.63 -0.75 4.63 4.80 1raxA3 ASP 27 HB2 0.21 -0.10 0.12 -0.04 2.71 2.89 1raxA3 ASP 27 HB3 0.39 0.03 0.02 -0.04 2.70 3.10 1raxA3 CYS 28 H 0.02 0.21 0.06 -0.55 8.50 8.24 1raxA3 CYS 28 HA -0.24 0.20 1.04 -0.75 4.58 4.82 1raxA3 CYS 28 HB2 -0.11 0.04 -0.00 -0.04 2.97 2.87 1raxA3 CYS 28 HB3 -0.05 -0.04 -0.06 -0.04 2.97 2.77 1raxA3 CYS 29 H -0.36 0.67 0.36 -0.55 8.50 8.62 1raxA3 CYS 29 HA -0.17 0.11 0.74 -0.75 4.58 4.51 1raxA3 CYS 29 HB2 -1.04 -0.04 -0.10 -0.04 2.97 1.75 1raxA3 CYS 29 HB3 -0.38 0.08 -0.07 -0.04 2.97 2.57 1raxA3 ILE 30 H -0.02 0.20 0.18 -0.55 8.25 8.06 1raxA3 ILE 30 HA -0.04 0.17 0.99 -0.75 4.18 4.56 1raxA3 ILE 30 HB 0.03 -0.01 0.16 -0.04 1.89 2.02 1raxA3 ILE 30 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 1raxA3 ILE 30 HG13 -0.02 -0.06 -0.09 -0.04 1.21 1.00 1raxA3 ILE 30 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 1raxA3 ILE 30 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1raxA3 ILE 31 H 0.00 0.58 0.42 -0.55 8.25 8.70 1raxA3 ILE 31 HA 0.24 0.25 0.94 -0.75 4.18 4.86 1raxA3 ILE 31 HB 0.30 0.10 -0.06 -0.04 1.89 2.19 1raxA3 ILE 31 HG12 -0.09 -0.08 -0.01 -0.04 1.49 1.26 1raxA3 ILE 31 HG13 -0.00 0.00 0.14 -0.04 1.21 1.31 1raxA3 ILE 31 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.66 1raxA3 ILE 31 HD13 -0.21 -0.01 -0.19 -0.04 0.88 0.43 1raxA3 ARG 32 H 0.26 0.73 0.38 -0.55 8.46 9.28 1raxA3 ARG 32 HA 0.14 0.17 0.94 -0.75 4.34 4.83 1raxA3 ARG 32 HB2 0.00 -0.01 -0.01 -0.04 1.90 1.84 1raxA3 ARG 32 HB3 0.04 0.08 0.17 -0.04 1.80 2.04 1raxA3 ARG 32 HG2 0.14 -0.07 -0.24 -0.04 1.67 1.46 1raxA3 ARG 32 HG3 0.02 0.04 -0.10 -0.04 1.67 1.58 1raxA3 ARG 32 HD2 -0.30 -0.01 -0.05 -0.04 3.22 2.82 1raxA3 ARG 32 HD3 -1.15 -0.02 -0.05 -0.04 3.22 1.95 1raxA3 VAL 33 H 0.22 0.79 0.37 -0.55 8.24 9.07 1raxA3 VAL 33 HA 0.31 0.30 1.03 -0.75 4.13 5.01 1raxA3 VAL 33 HB 0.15 -0.01 -0.01 -0.04 2.12 2.21 1raxA3 VAL 33 HG13 0.15 -0.02 -0.28 -0.04 0.97 0.79 1raxA3 VAL 33 HG23 0.11 0.02 -0.35 -0.04 0.95 0.69 1raxA3 SER 34 H 0.09 0.59 0.37 -0.55 8.46 8.97 1raxA3 SER 34 HA -0.15 0.18 0.83 -0.75 4.49 4.60 1raxA3 SER 34 HB2 -0.52 0.07 0.13 -0.04 3.95 3.60 1raxA3 SER 34 HB3 -0.41 0.07 0.02 -0.04 3.93 3.57 1raxA3 LEU 35 H -0.21 0.08 0.21 -0.55 8.37 7.90 1raxA3 LEU 35 HA -0.07 0.29 0.96 -0.75 4.35 4.77 1raxA3 LEU 35 HB2 -0.22 -0.07 0.13 -0.04 1.64 1.44 1raxA3 LEU 35 HB3 -0.16 0.04 0.07 -0.04 1.64 1.56 1raxA3 LEU 35 HG -0.75 -0.03 -0.04 -0.04 1.64 0.78 1raxA3 LEU 35 HD13 -0.69 0.02 0.06 -0.04 0.93 0.28 1raxA3 LEU 35 HD23 -0.28 0.03 -0.08 -0.04 0.89 0.52 1raxA3 ASP 36 H 0.01 0.68 0.25 -0.55 8.40 8.80 1raxA3 ASP 36 HA -0.03 0.15 0.74 -0.75 4.63 4.73 1raxA3 ASP 36 HB2 0.00 0.02 -0.10 -0.04 2.71 2.59 1raxA3 ASP 36 HB3 0.01 -0.04 0.27 -0.04 2.70 2.90 1raxA3 VAL 37 H -0.04 0.30 -0.44 -0.55 8.24 7.51 1raxA3 VAL 37 HA 0.00 0.13 0.50 -0.75 4.13 4.01 1raxA3 VAL 37 HB -0.02 0.01 0.11 -0.04 2.12 2.19 1raxA3 VAL 37 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 1raxA3 VAL 37 HG23 -0.05 0.01 -0.05 -0.04 0.95 0.81 1raxA3 ASP 38 H -0.02 0.06 -0.35 -0.55 8.40 7.55 1raxA3 ASP 38 HA -0.01 0.01 0.25 -0.75 4.63 4.13 1raxA3 ASP 38 HB2 0.00 0.03 -0.48 -0.04 2.71 2.23 1raxA3 ASP 38 HB3 -0.00 0.05 0.11 -0.04 2.70 2.82 1raxA3 ASN 39 H -0.02 0.08 -0.81 -0.55 8.53 7.24 1raxA3 ASN 39 HA -0.01 0.11 0.85 -0.75 4.76 4.95 1raxA3 ASN 39 HB2 -0.01 0.04 -0.09 -0.04 2.88 2.79 1raxA3 ASN 39 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.73 1raxA3 ASN 39 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 1raxA3 ASN 39 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.64 1raxA3 GLY 40 H -0.01 0.08 0.11 -0.55 8.43 8.07 1raxA3 GLY 40 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1raxA3 GLY 40 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 1raxA3 ASN 41 H -0.02 0.17 0.16 -0.55 8.53 8.30 1raxA3 ASN 41 HA -0.08 0.04 0.36 -0.75 4.76 4.32 1raxA3 ASN 41 HB2 -0.04 0.05 -0.32 -0.04 2.88 2.52 1raxA3 ASN 41 HB3 -0.07 -0.06 -0.08 -0.04 2.79 2.53 1raxA3 ASN 41 HD21 -0.07 0.26 0.06 -0.04 7.03 7.24 1raxA3 ASN 41 HD22 -0.09 0.06 0.16 -0.04 7.74 7.83 1raxA3 MET 42 H -0.09 0.14 0.12 -0.55 8.47 8.09 1raxA3 MET 42 HA 0.05 0.13 0.79 -0.75 4.52 4.73 1raxA3 MET 42 HB2 0.02 -0.06 -0.12 -0.04 2.15 1.95 1raxA3 MET 42 HB3 0.13 0.05 0.12 -0.04 2.03 2.28 1raxA3 MET 42 HG2 0.07 0.03 -0.02 -0.04 2.63 2.67 1raxA3 MET 42 HG3 0.05 0.03 0.11 -0.04 2.56 2.71 1raxA3 MET 42 HE3 0.06 0.01 -0.00 -0.04 2.10 2.12 1raxA3 TYR 43 H 0.15 0.14 0.05 -0.55 8.29 8.08 1raxA3 TYR 43 HA 0.10 0.06 0.50 -0.75 4.56 4.46 1raxA3 TYR 43 HB2 0.03 -0.02 0.14 -0.04 3.06 3.17 1raxA3 TYR 43 HB3 0.04 0.03 -0.03 -0.04 2.98 2.98 1raxA3 TYR 43 HD2 0.04 0.04 -0.14 -0.04 7.15 7.06 1raxA3 TYR 43 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 1raxA3 LYS 44 H 0.23 0.55 0.42 -0.55 8.42 9.07 1raxA3 LYS 44 HA 0.04 0.10 0.82 -0.75 4.32 4.53 1raxA3 LYS 44 HB2 -0.20 0.01 0.03 -0.04 1.87 1.67 1raxA3 LYS 44 HB3 -0.15 0.15 0.24 -0.04 1.79 1.98 1raxA3 LYS 44 HG2 -0.16 0.02 -0.08 -0.04 1.46 1.20 1raxA3 LYS 44 HG3 -0.52 -0.00 -0.07 -0.04 1.46 0.83 1raxA3 LYS 44 HD2 -0.46 0.06 -0.02 -0.04 1.69 1.23 1raxA3 LYS 44 HD3 -0.02 0.08 -0.04 -0.04 1.68 1.66 1raxA3 LYS 44 HE2 -0.06 -0.08 -0.52 -0.04 2.99 2.29 1raxA3 LYS 44 HE3 -0.14 0.01 -0.23 -0.04 2.99 2.59 1raxA3 SER 45 H -0.01 0.19 0.22 -0.55 8.46 8.31 1raxA3 SER 45 HA 0.05 0.23 1.13 -0.75 4.49 5.15 1raxA3 SER 45 HB2 0.03 -0.03 -0.10 -0.04 3.95 3.81 1raxA3 SER 45 HB3 0.01 -0.04 0.02 -0.04 3.93 3.87 1raxA3 ILE 46 H 0.01 0.64 0.37 -0.55 8.25 8.72 1raxA3 ILE 46 HA -0.04 0.11 0.68 -0.75 4.18 4.18 1raxA3 ILE 46 HB -0.06 -0.01 -0.01 -0.04 1.89 1.78 1raxA3 ILE 46 HG12 -0.02 0.02 -0.18 -0.04 1.49 1.27 1raxA3 ILE 46 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.98 1raxA3 ILE 46 HG23 -0.06 0.03 -0.26 -0.04 0.93 0.60 1raxA3 ILE 46 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.64 1raxA3 LEU 47 H -0.05 0.17 0.16 -0.55 8.37 8.10 1raxA3 LEU 47 HA -0.08 0.25 1.05 -0.75 4.35 4.82 1raxA3 LEU 47 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.56 1raxA3 LEU 47 HB3 -0.05 -0.03 0.12 -0.04 1.64 1.63 1raxA3 LEU 47 HG -0.10 0.11 -0.11 -0.04 1.64 1.50 1raxA3 LEU 47 HD13 -0.06 0.00 -0.32 -0.04 0.93 0.52 1raxA3 LEU 47 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1raxA3 VAL 48 H -0.15 0.68 0.39 -0.55 8.24 8.61 1raxA3 VAL 48 HA -0.11 0.05 0.84 -0.75 4.13 4.17 1raxA3 VAL 48 HB -0.22 0.10 0.08 -0.04 2.12 2.05 1raxA3 VAL 48 HG13 -0.17 0.03 -0.15 -0.04 0.97 0.63 1raxA3 VAL 48 HG23 -0.18 0.02 -0.10 -0.04 0.95 0.65 1raxA3 THR 49 H -0.06 0.07 0.25 -0.55 8.28 7.99 1raxA3 THR 49 HA -0.05 0.30 0.91 -0.75 4.39 4.79 1raxA3 THR 49 HB 0.01 0.07 0.08 -0.04 4.32 4.44 1raxA3 THR 49 HG23 -0.03 0.06 -0.10 -0.04 1.22 1.11 1raxA3 SER 50 H 0.13 0.42 0.23 -0.55 8.46 8.70 1raxA3 SER 50 HA 0.33 0.00 0.57 -0.75 4.49 4.64 1raxA3 SER 50 HB2 0.15 -0.00 0.24 -0.04 3.95 4.29 1raxA3 SER 50 HB3 0.37 0.06 0.14 -0.04 3.93 4.46 1raxA3 GLN 51 H 0.07 0.37 -0.23 -0.55 8.47 8.14 1raxA3 GLN 51 HA 0.04 0.05 0.40 -0.75 4.36 4.10 1raxA3 GLN 51 HB2 0.04 -0.09 -0.51 -0.04 2.15 1.55 1raxA3 GLN 51 HB3 0.02 -0.02 -0.17 -0.04 2.02 1.81 1raxA3 GLN 51 HG2 0.03 0.01 0.29 -0.04 2.40 2.69 1raxA3 GLN 51 HG3 0.03 0.04 0.05 -0.04 2.39 2.47 1raxA3 GLN 51 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 1raxA3 GLN 51 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1raxA3 ASP 52 H 0.02 0.03 -0.01 -0.55 8.40 7.89 1raxA3 ASP 52 HA -0.01 0.03 0.45 -0.75 4.63 4.35 1raxA3 ASP 52 HB2 -0.04 0.07 0.09 -0.04 2.71 2.79 1raxA3 ASP 52 HB3 -0.03 -0.05 0.23 -0.04 2.70 2.81 1raxA3 LYS 53 H -0.01 0.07 0.25 -0.55 8.42 8.18 1raxA3 LYS 53 HA 0.00 0.15 0.34 -0.75 4.32 4.05 1raxA3 LYS 53 HB2 -0.00 -0.11 0.11 -0.04 1.87 1.83 1raxA3 LYS 53 HB3 0.00 0.22 0.31 -0.04 1.79 2.28 1raxA3 LYS 53 HG2 0.01 0.21 0.08 -0.04 1.46 1.72 1raxA3 LYS 53 HG3 0.00 -0.09 0.15 -0.04 1.46 1.48 1raxA3 LYS 53 HD2 0.01 0.04 0.11 -0.04 1.69 1.80 1raxA3 LYS 53 HD3 0.00 0.03 0.06 -0.04 1.68 1.74 1raxA3 LYS 53 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 1raxA3 LYS 53 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1raxA3 ALA 54 H -0.00 0.16 -0.14 -0.55 8.40 7.87 1raxA3 ALA 54 HA -0.03 0.05 0.48 -0.75 4.34 4.08 1raxA3 ALA 54 HB3 0.01 -0.01 0.18 -0.04 1.41 1.54 1raxA3 PRO 55 HA 0.02 0.17 0.28 -0.51 4.44 4.40 1raxA3 PRO 55 HB2 0.01 -0.00 0.01 -0.04 2.28 2.26 1raxA3 PRO 55 HB3 0.02 0.08 0.05 -0.04 2.02 2.12 1raxA3 PRO 55 HG2 0.00 -0.03 0.02 -0.04 2.03 1.99 1raxA3 PRO 55 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1raxA3 PRO 55 HD2 0.00 -0.03 0.08 -0.04 3.68 3.70 1raxA3 PRO 55 HD3 0.01 0.13 0.27 -0.04 3.65 4.03 1raxA3 ALA 56 H -0.01 0.28 -0.83 -0.55 8.40 7.29 1raxA3 ALA 56 HA -0.02 0.14 0.63 -0.75 4.34 4.33 1raxA3 ALA 56 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 1raxA3 VAL 57 H -0.05 0.58 0.04 -0.55 8.24 8.27 1raxA3 VAL 57 HA -0.07 0.02 0.44 -0.75 4.13 3.76 1raxA3 VAL 57 HB -0.09 0.20 0.10 -0.04 2.12 2.29 1raxA3 VAL 57 HG13 -0.17 0.01 -0.18 -0.04 0.97 0.59 1raxA3 VAL 57 HG23 -0.13 0.01 -0.02 -0.04 0.95 0.77 1raxA3 ILE 58 H -0.03 0.26 -0.60 -0.55 8.25 7.33 1raxA3 ILE 58 HA -0.03 0.09 0.41 -0.75 4.18 3.89 1raxA3 ILE 58 HB 0.01 -0.03 -0.03 -0.04 1.89 1.80 1raxA3 ILE 58 HG12 0.04 -0.03 -0.19 -0.04 1.49 1.27 1raxA3 ILE 58 HG13 -0.00 0.05 -0.09 -0.04 1.21 1.13 1raxA3 ILE 58 HG23 0.02 0.07 -0.07 -0.04 0.93 0.90 1raxA3 ILE 58 HD13 0.06 0.01 -0.24 -0.04 0.88 0.66 1raxA3 ARG 59 H -0.02 0.22 -0.40 -0.55 8.46 7.70 1raxA3 ARG 59 HA -0.03 0.05 0.44 -0.75 4.34 4.04 1raxA3 ARG 59 HB2 -0.01 0.10 0.24 -0.04 1.90 2.18 1raxA3 ARG 59 HB3 -0.02 0.15 0.21 -0.04 1.80 2.09 1raxA3 ARG 59 HG2 -0.02 -0.02 -0.09 -0.04 1.67 1.49 1raxA3 ARG 59 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 1raxA3 ARG 59 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.20 1raxA3 ARG 59 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1raxA3 LYS 60 H -0.04 0.37 -0.27 -0.55 8.42 7.92 1raxA3 LYS 60 HA -0.04 0.08 0.42 -0.75 4.32 4.02 1raxA3 LYS 60 HB2 -0.05 0.04 0.10 -0.04 1.87 1.92 1raxA3 LYS 60 HB3 -0.06 0.07 0.07 -0.04 1.79 1.83 1raxA3 LYS 60 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 1raxA3 LYS 60 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 1raxA3 LYS 60 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1raxA3 LYS 60 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1raxA3 LYS 60 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.94 1raxA3 LYS 60 HE3 -0.05 0.09 0.06 -0.04 2.99 3.05 1raxA3 ALA 61 H -0.05 0.52 -0.12 -0.55 8.40 8.20 1raxA3 ALA 61 HA -0.09 0.03 0.23 -0.75 4.34 3.76 1raxA3 ALA 61 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 1raxA3 MET 62 H -0.06 0.41 -0.56 -0.55 8.47 7.71 1raxA3 MET 62 HA -0.07 0.06 0.39 -0.75 4.52 4.15 1raxA3 MET 62 HB2 -0.07 0.09 0.09 -0.04 2.15 2.22 1raxA3 MET 62 HB3 -0.10 -0.03 -0.20 -0.04 2.03 1.66 1raxA3 MET 62 HG2 -0.41 -0.07 -0.11 -0.04 2.63 2.00 1raxA3 MET 62 HG3 -0.20 0.07 -0.04 -0.04 2.56 2.35 1raxA3 MET 62 HE3 -0.12 -0.04 -0.24 -0.04 2.10 1.65 1raxA3 ASP 63 H -0.04 0.53 -0.05 -0.55 8.40 8.29 1raxA3 ASP 63 HA -0.02 -0.03 0.38 -0.75 4.63 4.20 1raxA3 ASP 63 HB2 -0.03 0.11 0.20 -0.04 2.71 2.95 1raxA3 ASP 63 HB3 -0.04 0.09 0.14 -0.04 2.70 2.86 1raxA3 LYS 64 H -0.07 0.37 -0.57 -0.55 8.42 7.61 1raxA3 LYS 64 HA -0.07 0.05 0.47 -0.75 4.32 4.02 1raxA3 LYS 64 HB2 -0.13 0.22 0.04 -0.04 1.87 1.96 1raxA3 LYS 64 HB3 -0.29 0.03 -0.07 -0.04 1.79 1.42 1raxA3 LYS 64 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.33 1raxA3 LYS 64 HG3 -0.09 -0.04 -0.03 -0.04 1.46 1.26 1raxA3 LYS 64 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.60 1raxA3 LYS 64 HD3 -0.15 -0.00 -0.00 -0.04 1.68 1.49 1raxA3 LYS 64 HE2 -0.19 0.05 -0.08 -0.04 2.99 2.73 1raxA3 LYS 64 HE3 -0.08 -0.00 0.11 -0.04 2.99 2.98 1raxA3 HIS 65 H -0.01 0.26 -0.23 -0.55 8.41 7.89 1raxA3 HIS 65 HA -0.03 0.10 0.58 -0.75 4.63 4.53 1raxA3 HIS 65 HB2 -0.09 0.14 0.22 -0.04 3.26 3.50 1raxA3 HIS 65 HB3 -0.06 -0.10 0.08 -0.04 3.20 3.07 1raxA3 HIS 65 HD2 -0.02 -0.01 0.06 -0.04 6.97 6.95 1raxA3 HIS 65 HE1 -0.01 0.13 -0.02 -0.04 7.75 7.81 1raxA3 ASN 66 H 0.02 0.26 -0.50 -0.55 8.53 7.77 1raxA3 ASN 66 HA 0.00 0.02 0.28 -0.75 4.76 4.32 1raxA3 ASN 66 HB2 0.02 0.15 0.07 -0.04 2.88 3.08 1raxA3 ASN 66 HB3 0.01 -0.08 0.15 -0.04 2.79 2.83 1raxA3 ASN 66 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 1raxA3 ASN 66 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1raxA3 LEU 67 H -0.01 0.43 -0.22 -0.55 8.37 8.03 1raxA3 LEU 67 HA -0.01 0.16 0.69 -0.75 4.35 4.44 1raxA3 LEU 67 HB2 -0.13 0.02 0.00 -0.04 1.64 1.49 1raxA3 LEU 67 HB3 -0.14 -0.03 0.10 -0.04 1.64 1.53 1raxA3 LEU 67 HG -0.03 0.21 -0.28 -0.04 1.64 1.50 1raxA3 LEU 67 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1raxA3 LEU 67 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1raxA3 GLU 68 H -0.00 0.19 -0.54 -0.55 8.60 7.69 1raxA3 GLU 68 HA -0.01 0.14 0.28 -0.75 4.29 3.95 1raxA3 GLU 68 HB2 0.00 0.01 -0.03 -0.04 2.09 2.04 1raxA3 GLU 68 HB3 0.00 0.01 -0.03 -0.04 1.99 1.94 1raxA3 GLU 68 HG2 -0.01 -0.06 -0.07 -0.04 2.34 2.16 1raxA3 GLU 68 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 1raxA3 GLU 69 H 0.02 0.04 -0.55 -0.55 8.60 7.56 1raxA3 GLU 69 HA 0.02 -0.00 0.31 -0.75 4.29 3.87 1raxA3 GLU 69 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 1raxA3 GLU 69 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1raxA3 GLU 69 HG2 0.05 0.02 -0.11 -0.04 2.34 2.26 1raxA3 GLU 69 HG3 0.10 0.05 -0.20 -0.04 2.34 2.24 1raxA3 GLU 70 H 0.06 0.37 -0.48 -0.55 8.60 8.01 1raxA3 GLU 70 HA 0.06 0.09 0.75 -0.75 4.29 4.44 1raxA3 GLU 70 HB2 0.29 0.08 -0.04 -0.04 2.09 2.38 1raxA3 GLU 70 HB3 0.17 -0.07 0.09 -0.04 1.99 2.14 1raxA3 GLU 70 HG2 0.08 -0.04 -0.63 -0.04 2.34 1.71 1raxA3 GLU 70 HG3 0.13 -0.01 -0.10 -0.04 2.34 2.33 1raxA3 GLU 71 H 0.08 0.05 0.11 -0.55 8.60 8.29 1raxA3 GLU 71 HA 0.04 0.23 0.64 -0.75 4.29 4.45 1raxA3 GLU 71 HB2 0.05 -0.00 0.11 -0.04 2.09 2.21 1raxA3 GLU 71 HB3 0.04 -0.14 0.08 -0.04 1.99 1.93 1raxA3 GLU 71 HG2 0.03 0.05 -0.02 -0.04 2.34 2.35 1raxA3 GLU 71 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1raxA3 PRO 72 HA 0.04 0.19 0.35 -0.51 4.44 4.51 1raxA3 PRO 72 HB2 0.02 0.08 0.03 -0.04 2.28 2.37 1raxA3 PRO 72 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 1raxA3 PRO 72 HG2 0.02 -0.05 0.15 -0.04 2.03 2.11 1raxA3 PRO 72 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 1raxA3 PRO 72 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 1raxA3 PRO 72 HD3 0.02 0.21 0.19 -0.04 3.65 4.03 1raxA3 GLU 73 H 0.05 0.14 -0.01 -0.55 8.60 8.23 1raxA3 GLU 73 HA 0.05 0.10 0.34 -0.75 4.29 4.02 1raxA3 GLU 73 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 1raxA3 GLU 73 HB3 0.03 -0.00 0.11 -0.04 1.99 2.09 1raxA3 GLU 73 HG2 0.03 -0.02 0.05 -0.04 2.34 2.37 1raxA3 GLU 73 HG3 0.05 -0.03 -0.14 -0.04 2.34 2.17 1raxA3 ASP 74 H 0.12 0.10 -1.02 -0.55 8.40 7.06 1raxA3 ASP 74 HA 0.01 0.16 0.62 -0.75 4.63 4.66 1raxA3 ASP 74 HB2 0.07 -0.15 0.00 -0.04 2.71 2.60 1raxA3 ASP 74 HB3 0.14 0.12 0.07 -0.04 2.70 2.99 1raxA3 TYR 75 H 0.12 0.34 -0.54 -0.55 8.29 7.65 1raxA3 TYR 75 HA 0.01 0.08 0.82 -0.75 4.56 4.72 1raxA3 TYR 75 HB2 0.01 0.08 -0.08 -0.04 3.06 3.02 1raxA3 TYR 75 HB3 0.01 -0.03 -0.13 -0.04 2.98 2.79 1raxA3 TYR 75 HD2 0.01 0.03 -0.47 -0.04 7.15 6.67 1raxA3 TYR 75 HE2 -0.01 -0.05 -0.17 -0.04 6.85 6.59 1raxA3 GLU 76 H 0.05 0.61 0.19 -0.55 8.60 8.91 1raxA3 GLU 76 HA 0.06 0.10 0.86 -0.75 4.29 4.57 1raxA3 GLU 76 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 1raxA3 GLU 76 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.94 1raxA3 GLU 76 HG2 0.03 -0.13 -0.02 -0.04 2.34 2.18 1raxA3 GLU 76 HG3 0.02 0.00 -0.07 -0.04 2.34 2.25 1raxA3 LEU 77 H 0.06 0.18 0.22 -0.55 8.37 8.28 1raxA3 LEU 77 HA 0.10 0.34 1.01 -0.75 4.35 5.05 1raxA3 LEU 77 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 1raxA3 LEU 77 HB3 0.05 -0.04 0.00 -0.04 1.64 1.61 1raxA3 LEU 77 HG 0.07 0.10 0.01 -0.04 1.64 1.77 1raxA3 LEU 77 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1raxA3 LEU 77 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.47 1raxA3 LEU 78 H 0.15 0.54 0.43 -0.55 8.37 8.95 1raxA3 LEU 78 HA 0.10 0.20 1.15 -0.75 4.35 5.05 1raxA3 LEU 78 HB2 0.06 -0.14 0.08 -0.04 1.64 1.59 1raxA3 LEU 78 HB3 0.03 0.11 0.04 -0.04 1.64 1.78 1raxA3 LEU 78 HG -0.01 -0.02 -0.13 -0.04 1.64 1.43 1raxA3 LEU 78 HD13 0.02 0.05 -0.16 -0.04 0.93 0.80 1raxA3 LEU 78 HD23 0.04 0.01 -0.33 -0.04 0.89 0.57 1raxA3 GLN 79 H 0.09 0.36 0.17 -0.55 8.47 8.54 1raxA3 GLN 79 HA -0.24 0.34 1.13 -0.75 4.36 4.83 1raxA3 GLN 79 HB2 0.24 -0.02 -0.05 -0.04 2.15 2.28 1raxA3 GLN 79 HB3 0.02 -0.15 0.09 -0.04 2.02 1.94 1raxA3 GLN 79 HG2 -0.64 0.36 0.12 -0.04 2.40 2.20 1raxA3 GLN 79 HG3 -0.33 -0.05 -0.06 -0.04 2.39 1.91 1raxA3 GLN 79 HE21 -0.11 0.00 -0.92 -0.04 6.97 5.90 1raxA3 GLN 79 HE22 -0.03 -0.14 -0.27 -0.04 7.69 7.21 1raxA3 ILE 80 H -0.23 0.59 0.10 -0.55 8.25 8.16 1raxA3 ILE 80 HA -0.04 0.17 0.87 -0.75 4.18 4.43 1raxA3 ILE 80 HB -0.05 -0.07 0.01 -0.04 1.89 1.74 1raxA3 ILE 80 HG12 0.01 0.05 -0.20 -0.04 1.49 1.30 1raxA3 ILE 80 HG13 -0.01 -0.10 -0.39 -0.04 1.21 0.67 1raxA3 ILE 80 HG23 -0.01 0.03 -0.26 -0.04 0.93 0.64 1raxA3 ILE 80 HD13 0.08 -0.02 -0.26 -0.04 0.88 0.64 1raxA3 LEU 81 H -0.03 0.55 0.20 -0.55 8.37 8.55 1raxA3 LEU 81 HA -0.05 0.11 0.92 -0.75 4.35 4.57 1raxA3 LEU 81 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.61 1raxA3 LEU 81 HB3 -0.02 0.04 -0.07 -0.04 1.64 1.55 1raxA3 LEU 81 HG -0.02 0.02 0.14 -0.04 1.64 1.74 1raxA3 LEU 81 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1raxA3 LEU 81 HD23 -0.02 -0.04 -0.15 -0.04 0.89 0.65 1raxA3 SER 82 H -0.02 0.03 0.15 -0.55 8.46 8.08 1raxA3 SER 82 HA -0.02 0.14 0.47 -0.75 4.49 4.34 1raxA3 SER 82 HB2 -0.01 -0.14 0.08 -0.04 3.95 3.84 1raxA3 SER 82 HB3 -0.01 0.05 0.17 -0.04 3.93 4.10 1raxA3 ASP 83 H -0.01 0.10 0.14 -0.55 8.40 8.09 1raxA3 ASP 83 HA -0.01 0.11 0.33 -0.75 4.63 4.31 1raxA3 ASP 83 HB2 -0.01 -0.14 0.13 -0.04 2.71 2.66 1raxA3 ASP 83 HB3 -0.01 0.08 0.05 -0.04 2.70 2.77 1raxA3 ASP 84 H -0.01 -0.06 -0.11 -0.55 8.40 7.68 1raxA3 ASP 84 HA -0.00 0.28 0.77 -0.75 4.63 4.93 1raxA3 ASP 84 HB2 -0.00 -0.06 -0.07 -0.04 2.71 2.53 1raxA3 ASP 84 HB3 -0.01 -0.01 -0.08 -0.04 2.70 2.56 1raxA3 ARG 85 H -0.01 -0.14 -0.28 -0.55 8.46 7.48 1raxA3 ARG 85 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1raxA3 ARG 85 HB2 -0.01 -0.08 0.10 -0.04 1.90 1.87 1raxA3 ARG 85 HB3 -0.01 -0.19 0.15 -0.04 1.80 1.71 1raxA3 ARG 85 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1raxA3 ARG 85 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 1raxA3 ARG 85 HD2 -0.00 -0.05 -0.17 -0.04 3.22 2.96 1raxA3 ARG 85 HD3 -0.01 0.13 -0.20 -0.04 3.22 3.10 1raxA3 LYS 86 H -0.02 0.17 0.27 -0.55 8.42 8.28 1raxA3 LYS 86 HA -0.02 0.25 0.94 -0.75 4.32 4.74 1raxA3 LYS 86 HB2 -0.02 0.10 -0.10 -0.04 1.87 1.81 1raxA3 LYS 86 HB3 -0.04 -0.05 0.11 -0.04 1.79 1.78 1raxA3 LYS 86 HG2 -0.00 0.13 -0.18 -0.04 1.46 1.37 1raxA3 LYS 86 HG3 -0.00 -0.04 -0.21 -0.04 1.46 1.16 1raxA3 LYS 86 HD2 -0.02 -0.03 -0.12 -0.04 1.69 1.47 1raxA3 LYS 86 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.49 1raxA3 LYS 86 HE2 -0.05 -0.01 -0.30 -0.04 2.99 2.59 1raxA3 LYS 86 HE3 -0.07 0.01 -0.18 -0.04 2.99 2.71 1raxA3 LEU 87 H 0.00 0.71 0.35 -0.55 8.37 8.88 1raxA3 LEU 87 HA 0.01 0.13 0.84 -0.75 4.35 4.57 1raxA3 LEU 87 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1raxA3 LEU 87 HB3 0.04 0.08 0.03 -0.04 1.64 1.76 1raxA3 LEU 87 HG 0.02 0.01 0.09 -0.04 1.64 1.72 1raxA3 LEU 87 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 1raxA3 LEU 87 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 1raxA3 LYS 88 H 0.03 0.13 0.23 -0.55 8.42 8.26 1raxA3 LYS 88 HA 0.05 0.23 1.05 -0.75 4.32 4.89 1raxA3 LYS 88 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 1raxA3 LYS 88 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 1raxA3 LYS 88 HG2 0.03 0.02 -0.00 -0.04 1.46 1.47 1raxA3 LYS 88 HG3 0.03 0.08 0.10 -0.04 1.46 1.63 1raxA3 LYS 88 HD2 0.02 0.07 -0.02 -0.04 1.69 1.72 1raxA3 LYS 88 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1raxA3 LYS 88 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1raxA3 LYS 88 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 1raxA3 ILE 89 H 0.06 0.59 0.39 -0.55 8.25 8.74 1raxA3 ILE 89 HA 0.07 0.21 0.90 -0.75 4.18 4.61 1raxA3 ILE 89 HB 0.06 -0.01 0.14 -0.04 1.89 2.04 1raxA3 ILE 89 HG12 0.15 0.06 -0.27 -0.04 1.49 1.38 1raxA3 ILE 89 HG13 0.17 -0.00 -0.37 -0.04 1.21 0.96 1raxA3 ILE 89 HG23 0.02 0.03 -0.03 -0.04 0.93 0.91 1raxA3 ILE 89 HD13 0.19 -0.01 -0.23 -0.04 0.88 0.79 1raxA3 PRO 90 HA 0.03 0.12 0.51 -0.51 4.44 4.59 1raxA3 PRO 90 HB2 0.02 -0.22 0.13 -0.04 2.28 2.17 1raxA3 PRO 90 HB3 0.03 0.11 0.16 -0.04 2.02 2.27 1raxA3 PRO 90 HG2 0.03 -0.08 0.08 -0.04 2.03 2.02 1raxA3 PRO 90 HG3 0.04 0.10 0.10 -0.04 2.03 2.23 1raxA3 PRO 90 HD2 0.05 0.17 0.27 -0.04 3.68 4.13 1raxA3 PRO 90 HD3 0.05 0.25 0.27 -0.04 3.65 4.17 1raxA3 GLU 91 H 0.02 0.16 0.20 -0.55 8.60 8.43 1raxA3 GLU 91 HA 0.02 0.19 0.62 -0.75 4.29 4.36 1raxA3 GLU 91 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 1raxA3 GLU 91 HB3 0.02 -0.00 0.11 -0.04 1.99 2.07 1raxA3 GLU 91 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 1raxA3 GLU 91 HG3 0.02 0.01 0.15 -0.04 2.34 2.48 1raxA3 ASN 92 H 0.02 0.05 -0.05 -0.55 8.53 8.00 1raxA3 ASN 92 HA 0.01 0.07 0.70 -0.75 4.76 4.79 1raxA3 ASN 92 HB2 0.01 0.01 -0.26 -0.04 2.88 2.60 1raxA3 ASN 92 HB3 0.01 0.02 0.02 -0.04 2.79 2.79 1raxA3 ASN 92 HD21 0.01 0.01 0.04 -0.04 7.03 7.04 1raxA3 ASN 92 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 1raxA3 ALA 93 H 0.02 0.09 -0.11 -0.55 8.40 7.85 1raxA3 ALA 93 HA 0.02 0.17 0.86 -0.75 4.34 4.64 1raxA3 ALA 93 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1raxA3 ASN 94 H 0.04 0.19 0.01 -0.55 8.53 8.22 1raxA3 ASN 94 HA 0.05 0.08 0.10 -0.75 4.76 4.24 1raxA3 ASN 94 HB2 0.12 -0.03 0.03 -0.04 2.88 2.96 1raxA3 ASN 94 HB3 0.14 -0.07 -0.21 -0.04 2.79 2.60 1raxA3 ASN 94 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 1raxA3 ASN 94 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 1raxA3 VAL 95 H 0.02 0.45 0.14 -0.55 8.24 8.30 1raxA3 VAL 95 HA 0.01 0.10 0.27 -0.75 4.13 3.76 1raxA3 VAL 95 HB -0.07 -0.08 0.08 -0.04 2.12 2.00 1raxA3 VAL 95 HG13 -0.31 0.00 -0.14 -0.04 0.97 0.48 1raxA3 VAL 95 HG23 -0.08 0.04 -0.12 -0.04 0.95 0.75 1raxA3 PHE 96 H 0.15 0.09 -0.29 -0.55 8.34 7.74 1raxA3 PHE 96 HA -0.13 0.08 0.18 -0.75 4.62 4.00 1raxA3 PHE 96 HB2 -0.03 0.04 -0.18 -0.04 3.15 2.95 1raxA3 PHE 96 HB3 0.06 -0.04 -0.08 -0.04 3.06 2.96 1raxA3 PHE 96 HD2 -0.12 0.03 -0.03 -0.04 7.28 7.12 1raxA3 PHE 96 HE2 -0.10 -0.02 -0.19 -0.04 7.38 7.03 1raxA3 PHE 96 HZ -0.04 0.02 -0.13 -0.04 7.32 7.13 1raxA3 TYR 97 H 0.23 0.21 -0.40 -0.55 8.29 7.78 1raxA3 TYR 97 HA -0.03 0.19 0.74 -0.75 4.56 4.70 1raxA3 TYR 97 HB2 -0.04 -0.06 -0.00 -0.04 3.06 2.92 1raxA3 TYR 97 HB3 -0.03 -0.02 0.02 -0.04 2.98 2.91 1raxA3 TYR 97 HD2 -0.15 -0.04 -0.03 -0.04 7.15 6.89 1raxA3 TYR 97 HE2 -0.22 -0.01 -0.03 -0.04 6.85 6.56 1raxA3 ALA 98 H 0.11 0.37 -0.27 -0.55 8.40 8.07 1raxA3 ALA 98 HA 0.09 0.09 0.50 -0.75 4.34 4.26 1raxA3 ALA 98 HB3 0.07 -0.04 -0.18 -0.04 1.41 1.22 1raxA3 MET 99 H 0.10 0.24 -0.41 -0.55 8.47 7.85 1raxA3 MET 99 HA 0.13 0.08 0.76 -0.75 4.52 4.74 1raxA3 MET 99 HB2 0.21 0.10 -0.22 -0.04 2.15 2.20 1raxA3 MET 99 HB3 0.41 -0.02 -0.10 -0.04 2.03 2.27 1raxA3 MET 99 HG2 0.31 -0.09 -0.16 -0.04 2.63 2.65 1raxA3 MET 99 HG3 0.15 -0.10 -0.13 -0.04 2.56 2.43 1raxA3 MET 99 HE3 0.01 -0.04 -0.13 -0.04 2.10 1.90 1raxA3 ASN 100 H 0.06 0.13 0.01 -0.55 8.53 8.19 1raxA3 ASN 100 HA 0.04 -0.01 0.38 -0.75 4.76 4.41 1raxA3 ASN 100 HB2 0.02 0.07 0.03 -0.04 2.88 2.95 1raxA3 ASN 100 HB3 0.02 -0.03 -0.05 -0.04 2.79 2.69 1raxA3 ASN 100 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 1raxA3 ASN 100 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1raxA3 SER 101 H 0.04 0.15 0.27 -0.55 8.46 8.38 1raxA3 SER 101 HA 0.11 0.18 0.30 -0.75 4.49 4.33 1raxA3 SER 101 HB2 -0.02 0.07 0.18 -0.04 3.95 4.14 1raxA3 SER 101 HB3 0.02 -0.07 0.05 -0.04 3.93 3.89 1raxA3 THR 102 H 0.04 -0.01 -0.27 -0.55 8.28 7.49 1raxA3 THR 102 HA 0.02 0.11 0.39 -0.75 4.39 4.16 1raxA3 THR 102 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 1raxA3 THR 102 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 1raxA3 ALA 103 H 0.06 0.38 -0.85 -0.55 8.40 7.45 1raxA3 ALA 103 HA -0.02 0.09 0.80 -0.75 4.34 4.45 1raxA3 ALA 103 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.28 1raxA3 ASN 104 H -0.06 0.13 0.22 -0.55 8.53 8.27 1raxA3 ASN 104 HA -0.22 0.07 0.51 -0.75 4.76 4.36 1raxA3 ASN 104 HB2 -0.10 0.10 0.11 -0.04 2.88 2.95 1raxA3 ASN 104 HB3 -0.13 -0.05 0.11 -0.04 2.79 2.69 1raxA3 ASN 104 HD21 -0.07 0.08 0.05 -0.04 7.03 7.05 1raxA3 ASN 104 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.68 1raxA3 TYR 105 H -0.17 0.10 0.15 -0.55 8.29 7.82 1raxA3 TYR 105 HA -0.17 0.21 0.54 -0.75 4.56 4.38 1raxA3 TYR 105 HB2 0.01 -0.01 0.27 -0.04 3.06 3.28 1raxA3 TYR 105 HB3 0.15 -0.05 0.24 -0.04 2.98 3.27 1raxA3 TYR 105 HD2 0.00 0.12 -0.15 -0.04 7.15 7.08 1raxA3 TYR 105 HE2 0.03 0.05 0.03 -0.04 6.85 6.92 1raxA3 ASP 106 H -0.22 0.49 -0.49 -0.55 8.40 7.63 1raxA3 ASP 106 HA -0.01 0.16 0.85 -0.75 4.63 4.88 1raxA3 ASP 106 HB2 -0.11 0.12 0.10 -0.04 2.71 2.78 1raxA3 ASP 106 HB3 0.01 -0.02 0.05 -0.04 2.70 2.69 1raxA3 PHE 107 H 0.22 0.42 0.43 -0.55 8.34 8.86 1raxA3 PHE 107 HA 0.07 0.27 1.13 -0.75 4.62 5.34 1raxA3 PHE 107 HB2 0.08 0.05 -0.00 -0.04 3.15 3.24 1raxA3 PHE 107 HB3 0.06 -0.04 0.00 -0.04 3.06 3.04 1raxA3 PHE 107 HD2 0.05 0.07 -0.24 -0.04 7.28 7.12 1raxA3 PHE 107 HE2 0.01 -0.05 -0.17 -0.04 7.38 7.13 1raxA3 PHE 107 HZ -0.03 0.02 -0.17 -0.04 7.32 7.10 1raxA3 VAL 108 H 0.20 0.63 0.40 -0.55 8.24 8.91 1raxA3 VAL 108 HA 0.07 0.16 0.96 -0.75 4.13 4.57 1raxA3 VAL 108 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 1raxA3 VAL 108 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 1raxA3 VAL 108 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 1raxA3 LEU 109 H 0.05 0.58 0.26 -0.55 8.37 8.71 1raxA3 LEU 109 HA 0.12 0.25 0.96 -0.75 4.35 4.93 1raxA3 LEU 109 HB2 0.09 -0.00 -0.06 -0.04 1.64 1.63 1raxA3 LEU 109 HB3 0.03 -0.09 0.19 -0.04 1.64 1.74 1raxA3 LEU 109 HG 0.13 0.02 -0.23 -0.04 1.64 1.52 1raxA3 LEU 109 HD13 0.06 0.01 -0.14 -0.04 0.93 0.82 1raxA3 LEU 109 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.57 1raxA3 LYS 110 H 0.13 0.72 0.29 -0.55 8.42 9.01 1raxA3 LYS 110 HA 0.07 0.03 0.94 -0.75 4.32 4.60 1raxA3 LYS 110 HB2 0.03 0.03 0.04 -0.04 1.87 1.93 1raxA3 LYS 110 HB3 -0.01 0.18 0.01 -0.04 1.79 1.94 1raxA3 LYS 110 HG2 -0.00 0.03 0.11 -0.04 1.46 1.56 1raxA3 LYS 110 HG3 0.00 -0.10 -0.12 -0.04 1.46 1.20 1raxA3 LYS 110 HD2 -0.06 -0.05 -0.07 -0.04 1.69 1.48 1raxA3 LYS 110 HD3 -0.04 0.08 -0.03 -0.04 1.68 1.64 1raxA3 LYS 110 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1raxA3 LYS 110 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1raxA3 LYS 111 H -0.12 0.10 0.18 -0.55 8.42 8.02 1raxA3 LYS 111 HA -1.55 0.23 0.73 -0.75 4.32 2.98 1raxA3 LYS 111 HB2 -0.33 -0.03 0.13 -0.04 1.87 1.60 1raxA3 LYS 111 HB3 -0.24 -0.02 -0.03 -0.04 1.79 1.46 1raxA3 LYS 111 HG2 -1.06 0.23 0.19 -0.04 1.46 0.78 1raxA3 LYS 111 HG3 -0.27 -0.04 0.03 -0.04 1.46 1.15 1raxA3 LYS 111 HD2 -0.20 0.01 -0.20 -0.04 1.69 1.27 1raxA3 LYS 111 HD3 -0.21 0.02 0.08 -0.04 1.68 1.53 1raxA3 LYS 111 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1raxA3 LYS 111 HE3 -0.07 -0.02 -0.07 -0.04 2.99 2.80 1raxA3 ARG 112 H -0.36 0.51 0.10 -0.55 8.46 8.16 1raxA3 ARG 112 HA -0.07 0.06 0.14 -0.75 4.34 3.72 1raxA3 ARG 112 HB2 -0.10 -0.01 0.01 -0.04 1.90 1.76 1raxA3 ARG 112 HB3 -0.07 -0.05 0.17 -0.04 1.80 1.81 1raxA3 ARG 112 HG2 -0.02 0.03 -0.10 -0.04 1.67 1.54 1raxA3 ARG 112 HG3 -0.02 0.03 0.03 -0.04 1.67 1.67 1raxA3 ARG 112 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.09 1raxA3 ARG 112 HD3 -0.00 0.00 -0.10 -0.04 3.22 3.07 1raxA3 THR 113 H -0.03 0.65 0.54 -0.55 8.28 8.90 1raxA3 THR 113 HA -0.00 0.08 0.74 -0.75 4.39 4.45 1raxA3 THR 113 HB 0.03 -0.08 0.00 -0.04 4.32 4.23 1raxA3 THR 113 HG23 -0.06 -0.05 -0.37 -0.04 1.22 0.70 1raxA3 PHE 114 H 0.03 0.05 0.06 -0.55 8.34 7.93 1raxA3 PHE 114 HA -0.01 -0.09 0.39 -0.75 4.62 4.15 1raxA3 PHE 114 HB2 -0.02 -0.05 -0.32 -0.04 3.15 2.72 1raxA3 PHE 114 HB3 -0.01 0.14 0.19 -0.04 3.06 3.34 1raxA3 PHE 114 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.10 1raxA3 PHE 114 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 1raxA3 PHE 114 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1raxA3 THR 115 H -0.07 0.01 -0.00 -0.55 8.28 7.67 1raxA3 THR 115 HA 0.03 0.02 0.16 -0.75 4.39 3.84 1raxA3 THR 115 HB 0.14 0.27 0.15 -0.04 4.32 4.84 1raxA3 THR 115 HG23 0.07 -0.01 0.01 -0.04 1.22 1.24