============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 29 0.840 5.826 -0.803 0.401 -99.200 -91.000 PHE 49 1.000 -10.350 -7.343 -2.721 -99.200 -91.000 PHE 70 1.000 3.064 2.123 3.550 -99.200 -91.000 HIS 85 0.900 -8.997 -12.542 -5.092 -99.200 -91.000 PHE 86 1.000 -6.764 -4.969 -3.943 -99.200 -91.000 PHE 90 1.000 -3.694 -4.074 -14.897 -99.200 -91.000 PHE 108 1.000 1.516 -11.088 4.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5oA3 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.60 1x5oA3 GLY 1 HA3 0.00 -0.07 0.18 -0.51 4.01 3.62 1x5oA3 SER 2 H 0.00 0.16 0.02 -0.55 8.46 8.10 1x5oA3 SER 2 HA 0.00 0.15 0.82 -0.75 4.49 4.71 1x5oA3 SER 2 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1x5oA3 SER 2 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 1x5oA3 SER 3 H 0.00 0.17 0.05 -0.55 8.46 8.13 1x5oA3 SER 3 HA 0.00 0.06 0.47 -0.75 4.49 4.27 1x5oA3 SER 3 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1x5oA3 SER 3 HB3 0.00 -0.01 0.20 -0.04 3.93 4.07 1x5oA3 GLY 4 H 0.00 0.33 0.38 -0.55 8.43 8.59 1x5oA3 GLY 4 HA2 0.00 0.05 0.41 -0.51 4.01 3.96 1x5oA3 GLY 4 HA3 0.00 0.03 0.27 -0.51 4.01 3.79 1x5oA3 SER 5 H 0.00 0.20 0.08 -0.55 8.46 8.19 1x5oA3 SER 5 HA 0.00 0.03 0.62 -0.75 4.49 4.39 1x5oA3 SER 5 HB2 0.00 0.07 0.04 -0.04 3.95 4.01 1x5oA3 SER 5 HB3 0.00 0.10 -0.06 -0.04 3.93 3.93 1x5oA3 SER 6 H -0.00 0.09 0.12 -0.55 8.46 8.12 1x5oA3 SER 6 HA 0.00 -0.03 0.36 -0.75 4.49 4.06 1x5oA3 SER 6 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 1x5oA3 SER 6 HB3 -0.00 0.12 0.03 -0.04 3.93 4.04 1x5oA3 GLY 7 H 0.00 0.00 0.16 -0.55 8.43 8.04 1x5oA3 GLY 7 HA2 0.00 0.12 0.41 -0.51 4.01 4.03 1x5oA3 GLY 7 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 1x5oA3 LEU 8 H 0.00 0.10 0.12 -0.55 8.37 8.05 1x5oA3 LEU 8 HA 0.00 0.17 0.74 -0.75 4.35 4.50 1x5oA3 LEU 8 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 1x5oA3 LEU 8 HB3 0.00 -0.04 0.20 -0.04 1.64 1.75 1x5oA3 LEU 8 HG 0.00 0.05 0.01 -0.04 1.64 1.66 1x5oA3 LEU 8 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1x5oA3 LEU 8 HD23 0.00 0.02 -0.32 -0.04 0.89 0.55 1x5oA3 LYS 9 H 0.00 0.24 0.14 -0.55 8.42 8.25 1x5oA3 LYS 9 HA 0.00 0.13 0.82 -0.75 4.32 4.51 1x5oA3 LYS 9 HB2 0.00 -0.03 -0.05 -0.04 1.87 1.75 1x5oA3 LYS 9 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 1x5oA3 LYS 9 HG2 0.00 0.28 0.06 -0.04 1.46 1.75 1x5oA3 LYS 9 HG3 0.00 -0.07 0.10 -0.04 1.46 1.45 1x5oA3 LYS 9 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1x5oA3 LYS 9 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 1x5oA3 LYS 9 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1x5oA3 LYS 9 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1x5oA3 ALA 10 H 0.00 0.07 0.14 -0.55 8.40 8.06 1x5oA3 ALA 10 HA 0.00 0.16 0.63 -0.75 4.34 4.38 1x5oA3 ALA 10 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 1x5oA3 SER 11 H -0.00 0.21 0.14 -0.55 8.46 8.27 1x5oA3 SER 11 HA -0.00 0.14 0.82 -0.75 4.49 4.69 1x5oA3 SER 11 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 1x5oA3 SER 11 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 1x5oA3 GLY 12 H -0.00 0.25 0.09 -0.55 8.43 8.23 1x5oA3 GLY 12 HA2 -0.00 0.11 0.64 -0.51 4.01 4.25 1x5oA3 GLY 12 HA3 -0.00 0.06 0.20 -0.51 4.01 3.75 1x5oA3 VAL 13 H -0.00 0.19 0.04 -0.55 8.24 7.92 1x5oA3 VAL 13 HA -0.00 0.07 0.65 -0.75 4.13 4.09 1x5oA3 VAL 13 HB -0.00 0.02 0.04 -0.04 2.12 2.13 1x5oA3 VAL 13 HG13 -0.00 0.07 -0.02 -0.04 0.97 0.98 1x5oA3 VAL 13 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.83 1x5oA3 GLN 14 H -0.00 0.19 0.16 -0.55 8.47 8.28 1x5oA3 GLN 14 HA -0.00 0.05 0.28 -0.75 4.36 3.94 1x5oA3 GLN 14 HB2 -0.00 0.03 0.16 -0.04 2.15 2.29 1x5oA3 GLN 14 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1x5oA3 GLN 14 HG2 -0.00 0.01 0.07 -0.04 2.40 2.43 1x5oA3 GLN 14 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 1x5oA3 GLN 14 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 1x5oA3 GLN 14 HE22 -0.00 -0.00 -0.11 -0.04 7.69 7.54 1x5oA3 ALA 15 H -0.00 -0.01 -0.42 -0.55 8.40 7.42 1x5oA3 ALA 15 HA -0.00 0.06 0.54 -0.75 4.34 4.18 1x5oA3 ALA 15 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 1x5oA3 GLN 16 H -0.00 0.26 0.27 -0.55 8.47 8.45 1x5oA3 GLN 16 HA -0.00 0.04 0.36 -0.75 4.36 4.00 1x5oA3 GLN 16 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 1x5oA3 GLN 16 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.96 1x5oA3 GLN 16 HG2 -0.00 0.12 0.05 -0.04 2.40 2.53 1x5oA3 GLN 16 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 1x5oA3 GLN 16 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1x5oA3 GLN 16 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 1x5oA3 MET 17 H -0.00 0.16 0.19 -0.55 8.47 8.28 1x5oA3 MET 17 HA -0.00 0.14 0.95 -0.75 4.52 4.85 1x5oA3 MET 17 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.11 1x5oA3 MET 17 HB3 -0.00 0.08 -0.02 -0.04 2.03 2.04 1x5oA3 MET 17 HG2 -0.00 -0.05 0.09 -0.04 2.63 2.62 1x5oA3 MET 17 HG3 -0.00 0.06 -0.21 -0.04 2.56 2.36 1x5oA3 MET 17 HE3 -0.01 -0.04 0.05 -0.04 2.10 2.06 1x5oA3 ALA 18 H -0.00 0.10 0.14 -0.55 8.40 8.09 1x5oA3 ALA 18 HA -0.00 0.16 0.64 -0.75 4.34 4.39 1x5oA3 ALA 18 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.43 1x5oA3 LYS 19 H -0.00 -0.01 0.07 -0.55 8.42 7.93 1x5oA3 LYS 19 HA -0.01 0.03 0.43 -0.75 4.32 4.02 1x5oA3 LYS 19 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 1x5oA3 LYS 19 HB3 -0.01 0.09 -0.07 -0.04 1.79 1.76 1x5oA3 LYS 19 HG2 -0.01 0.02 0.03 -0.04 1.46 1.47 1x5oA3 LYS 19 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.44 1x5oA3 LYS 19 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1x5oA3 LYS 19 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.67 1x5oA3 LYS 19 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1x5oA3 LYS 19 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1x5oA3 GLN 20 H -0.01 0.08 0.18 -0.55 8.47 8.18 1x5oA3 GLN 20 HA -0.01 0.09 0.49 -0.75 4.36 4.18 1x5oA3 GLN 20 HB2 -0.01 -0.05 0.15 -0.04 2.15 2.20 1x5oA3 GLN 20 HB3 -0.01 0.04 -0.05 -0.04 2.02 1.96 1x5oA3 GLN 20 HG2 -0.01 0.06 0.03 -0.04 2.40 2.44 1x5oA3 GLN 20 HG3 -0.01 0.01 0.09 -0.04 2.39 2.45 1x5oA3 GLN 20 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 1x5oA3 GLN 20 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1x5oA3 GLN 21 H -0.01 0.15 0.17 -0.55 8.47 8.24 1x5oA3 GLN 21 HA -0.01 0.05 0.60 -0.75 4.36 4.24 1x5oA3 GLN 21 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1x5oA3 GLN 21 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.07 1x5oA3 GLN 21 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 1x5oA3 GLN 21 HG3 -0.01 0.20 -0.10 -0.04 2.39 2.44 1x5oA3 GLN 21 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1x5oA3 GLN 21 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1x5oA3 GLU 22 H -0.01 0.11 0.18 -0.55 8.60 8.34 1x5oA3 GLU 22 HA -0.02 0.09 0.56 -0.75 4.29 4.17 1x5oA3 GLU 22 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 1x5oA3 GLU 22 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.95 1x5oA3 GLU 22 HG2 -0.02 0.10 -0.01 -0.04 2.34 2.36 1x5oA3 GLU 22 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1x5oA3 GLN 23 H -0.03 0.13 0.18 -0.55 8.47 8.21 1x5oA3 GLN 23 HA -0.03 0.17 0.86 -0.75 4.36 4.60 1x5oA3 GLN 23 HB2 -0.07 0.00 -0.00 -0.04 2.15 2.04 1x5oA3 GLN 23 HB3 -0.04 0.06 0.03 -0.04 2.02 2.03 1x5oA3 GLN 23 HG2 -0.04 -0.01 0.16 -0.04 2.40 2.47 1x5oA3 GLN 23 HG3 -0.05 -0.02 0.12 -0.04 2.39 2.40 1x5oA3 GLN 23 HE21 -0.09 -0.04 -0.00 -0.04 6.97 6.80 1x5oA3 GLN 23 HE22 -0.08 0.01 0.00 -0.04 7.69 7.58 1x5oA3 ASP 24 H -0.03 0.21 0.03 -0.55 8.40 8.07 1x5oA3 ASP 24 HA -0.03 0.18 0.91 -0.75 4.63 4.94 1x5oA3 ASP 24 HB2 -0.02 0.03 -0.15 -0.04 2.71 2.53 1x5oA3 ASP 24 HB3 -0.02 0.03 0.15 -0.04 2.70 2.83 1x5oA3 PRO 25 HA -0.01 0.26 0.39 -0.51 4.44 4.57 1x5oA3 PRO 25 HB2 -0.37 0.00 0.01 -0.04 2.28 1.88 1x5oA3 PRO 25 HB3 -0.51 0.04 0.04 -0.04 2.02 1.55 1x5oA3 PRO 25 HG2 -0.11 -0.03 -0.03 -0.04 2.03 1.82 1x5oA3 PRO 25 HG3 -0.23 0.05 -0.01 -0.04 2.03 1.80 1x5oA3 PRO 25 HD2 -0.06 0.17 0.04 -0.04 3.68 3.78 1x5oA3 PRO 25 HD3 -0.11 0.06 -0.30 -0.04 3.65 3.27 1x5oA3 THR 26 H -0.00 0.01 -0.56 -0.55 8.28 7.18 1x5oA3 THR 26 HA 0.05 -0.07 0.15 -0.75 4.39 3.77 1x5oA3 THR 26 HB 0.02 0.12 -0.07 -0.04 4.32 4.35 1x5oA3 THR 26 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.12 1x5oA3 ASN 27 H 0.05 0.16 -0.41 -0.55 8.53 7.79 1x5oA3 ASN 27 HA 0.05 0.15 0.74 -0.75 4.76 4.96 1x5oA3 ASN 27 HB2 0.05 0.14 0.05 -0.04 2.88 3.08 1x5oA3 ASN 27 HB3 0.10 -0.03 0.04 -0.04 2.79 2.86 1x5oA3 ASN 27 HD21 0.04 0.01 -0.15 -0.04 7.03 6.89 1x5oA3 ASN 27 HD22 -0.03 -0.04 -0.14 -0.04 7.74 7.49 1x5oA3 LEU 28 H 0.10 0.34 0.37 -0.55 8.37 8.63 1x5oA3 LEU 28 HA 0.12 0.05 0.95 -0.75 4.35 4.71 1x5oA3 LEU 28 HB2 -0.05 0.03 0.13 -0.04 1.64 1.71 1x5oA3 LEU 28 HB3 -0.09 -0.01 -0.08 -0.04 1.64 1.42 1x5oA3 LEU 28 HG 0.03 0.16 -0.23 -0.04 1.64 1.56 1x5oA3 LEU 28 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.72 1x5oA3 LEU 28 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 1x5oA3 TYR 29 H 0.16 0.42 0.21 -0.55 8.29 8.53 1x5oA3 TYR 29 HA -0.09 0.13 0.85 -0.75 4.56 4.70 1x5oA3 TYR 29 HB2 0.09 -0.01 0.10 -0.04 3.06 3.21 1x5oA3 TYR 29 HB3 -0.01 -0.04 0.22 -0.04 2.98 3.11 1x5oA3 TYR 29 HD2 0.07 -0.02 -0.20 -0.04 7.15 6.95 1x5oA3 TYR 29 HE2 0.07 -0.01 -0.08 -0.04 6.85 6.78 1x5oA3 ILE 30 H -0.36 0.44 0.35 -0.55 8.25 8.12 1x5oA3 ILE 30 HA -0.06 0.44 1.09 -0.75 4.18 4.90 1x5oA3 ILE 30 HB -0.20 -0.03 0.15 -0.04 1.89 1.77 1x5oA3 ILE 30 HG12 -0.21 0.00 -0.18 -0.04 1.49 1.06 1x5oA3 ILE 30 HG13 -0.16 -0.06 -0.27 -0.04 1.21 0.67 1x5oA3 ILE 30 HG23 -0.09 0.02 -0.09 -0.04 0.93 0.73 1x5oA3 ILE 30 HD13 -0.25 -0.02 -0.08 -0.04 0.88 0.49 1x5oA3 SER 31 H -0.03 0.57 0.35 -0.55 8.46 8.81 1x5oA3 SER 31 HA -0.08 0.19 1.10 -0.75 4.49 4.94 1x5oA3 SER 31 HB2 0.04 0.02 0.06 -0.04 3.95 4.02 1x5oA3 SER 31 HB3 0.01 -0.09 0.24 -0.04 3.93 4.05 1x5oA3 ASN 32 H -0.02 0.23 0.32 -0.55 8.53 8.51 1x5oA3 ASN 32 HA -0.02 -0.03 0.41 -0.75 4.76 4.36 1x5oA3 ASN 32 HB2 -0.05 -0.06 -0.11 -0.04 2.88 2.63 1x5oA3 ASN 32 HB3 -0.06 0.23 0.29 -0.04 2.79 3.20 1x5oA3 ASN 32 HD21 -0.06 0.26 -0.01 -0.04 7.03 7.17 1x5oA3 ASN 32 HD22 -0.03 -0.07 0.01 -0.04 7.74 7.61 1x5oA3 LEU 33 H -0.04 0.26 0.04 -0.55 8.37 8.08 1x5oA3 LEU 33 HA -0.02 0.29 0.76 -0.75 4.35 4.63 1x5oA3 LEU 33 HB2 -0.04 -0.16 -0.25 -0.04 1.64 1.15 1x5oA3 LEU 33 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.53 1x5oA3 LEU 33 HG -0.07 0.11 -0.65 -0.04 1.64 0.99 1x5oA3 LEU 33 HD13 -0.09 -0.04 -0.24 -0.04 0.93 0.52 1x5oA3 LEU 33 HD23 -0.05 0.02 -0.59 -0.04 0.89 0.24 1x5oA3 PRO 34 HA 0.00 0.07 0.45 -0.51 4.44 4.46 1x5oA3 PRO 34 HB2 0.01 -0.12 -0.03 -0.04 2.28 2.10 1x5oA3 PRO 34 HB3 0.01 0.16 0.09 -0.04 2.02 2.24 1x5oA3 PRO 34 HG2 0.00 -0.10 0.03 -0.04 2.03 1.91 1x5oA3 PRO 34 HG3 0.01 0.18 0.03 -0.04 2.03 2.21 1x5oA3 PRO 34 HD2 -0.01 0.03 0.15 -0.04 3.68 3.82 1x5oA3 PRO 34 HD3 -0.00 0.30 0.19 -0.04 3.65 4.09 1x5oA3 LEU 35 H -0.00 0.23 0.18 -0.55 8.37 8.23 1x5oA3 LEU 35 HA -0.01 0.02 0.34 -0.75 4.35 3.94 1x5oA3 LEU 35 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 1x5oA3 LEU 35 HB3 -0.00 0.02 0.14 -0.04 1.64 1.75 1x5oA3 LEU 35 HG 0.00 -0.02 0.11 -0.04 1.64 1.69 1x5oA3 LEU 35 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1x5oA3 LEU 35 HD23 -0.00 0.05 -0.07 -0.04 0.89 0.83 1x5oA3 SER 36 H 0.00 -0.01 -0.81 -0.55 8.46 7.09 1x5oA3 SER 36 HA 0.00 0.19 0.69 -0.75 4.49 4.62 1x5oA3 SER 36 HB2 0.01 0.04 0.02 -0.04 3.95 3.97 1x5oA3 SER 36 HB3 0.00 0.00 0.13 -0.04 3.93 4.03 1x5oA3 MET 37 H -0.00 0.47 -0.37 -0.55 8.47 8.02 1x5oA3 MET 37 HA 0.00 0.02 0.53 -0.75 4.52 4.32 1x5oA3 MET 37 HB2 -0.01 0.04 0.05 -0.04 2.15 2.19 1x5oA3 MET 37 HB3 -0.01 0.02 -0.01 -0.04 2.03 1.98 1x5oA3 MET 37 HG2 -0.02 -0.06 -0.41 -0.04 2.63 2.11 1x5oA3 MET 37 HG3 -0.01 -0.11 -0.02 -0.04 2.56 2.38 1x5oA3 MET 37 HE3 0.00 -0.00 -0.13 -0.04 2.10 1.93 1x5oA3 ASP 38 H 0.00 0.10 0.19 -0.55 8.40 8.15 1x5oA3 ASP 38 HA -0.00 0.29 0.90 -0.75 4.63 5.06 1x5oA3 ASP 38 HB2 0.00 -0.13 0.05 -0.04 2.71 2.60 1x5oA3 ASP 38 HB3 0.00 0.19 -0.01 -0.04 2.70 2.84 1x5oA3 GLU 39 H -0.00 0.26 0.09 -0.55 8.60 8.41 1x5oA3 GLU 39 HA -0.01 0.05 0.17 -0.75 4.29 3.75 1x5oA3 GLU 39 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1x5oA3 GLU 39 HB3 0.00 0.07 -0.05 -0.04 1.99 1.97 1x5oA3 GLU 39 HG2 0.00 0.09 -0.07 -0.04 2.34 2.32 1x5oA3 GLU 39 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1x5oA3 GLN 40 H 0.00 -0.02 -0.68 -0.55 8.47 7.23 1x5oA3 GLN 40 HA 0.01 0.12 0.38 -0.75 4.36 4.12 1x5oA3 GLN 40 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 1x5oA3 GLN 40 HB3 0.01 -0.10 0.11 -0.04 2.02 2.00 1x5oA3 GLN 40 HG2 0.01 -0.01 -0.10 -0.04 2.40 2.26 1x5oA3 GLN 40 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 1x5oA3 GLN 40 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1x5oA3 GLN 40 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 1x5oA3 GLU 41 H 0.01 0.10 0.04 -0.55 8.60 8.20 1x5oA3 GLU 41 HA 0.02 0.05 0.36 -0.75 4.29 3.97 1x5oA3 GLU 41 HB2 0.01 -0.00 0.17 -0.04 2.09 2.23 1x5oA3 GLU 41 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 1x5oA3 GLU 41 HG2 0.02 0.12 0.01 -0.04 2.34 2.45 1x5oA3 GLU 41 HG3 0.02 0.01 -0.16 -0.04 2.34 2.17 1x5oA3 LEU 42 H 0.00 0.38 -0.24 -0.55 8.37 7.96 1x5oA3 LEU 42 HA -0.01 0.03 0.20 -0.75 4.35 3.82 1x5oA3 LEU 42 HB2 -0.03 -0.03 -0.13 -0.04 1.64 1.41 1x5oA3 LEU 42 HB3 -0.02 0.10 -0.16 -0.04 1.64 1.53 1x5oA3 LEU 42 HG -0.04 0.03 -0.35 -0.04 1.64 1.24 1x5oA3 LEU 42 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 1x5oA3 LEU 42 HD23 -0.03 -0.03 -0.18 -0.04 0.89 0.61 1x5oA3 GLU 43 H 0.00 0.42 -0.79 -0.55 8.60 7.69 1x5oA3 GLU 43 HA -0.01 0.06 0.70 -0.75 4.29 4.29 1x5oA3 GLU 43 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 1x5oA3 GLU 43 HB3 0.01 0.12 0.18 -0.04 1.99 2.26 1x5oA3 GLU 43 HG2 0.02 -0.01 -0.20 -0.04 2.34 2.11 1x5oA3 GLU 43 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.21 1x5oA3 ASN 44 H 0.02 0.61 0.22 -0.55 8.53 8.84 1x5oA3 ASN 44 HA 0.05 -0.00 0.37 -0.75 4.76 4.42 1x5oA3 ASN 44 HB2 0.04 -0.00 0.14 -0.04 2.88 3.02 1x5oA3 ASN 44 HB3 0.05 0.01 -0.01 -0.04 2.79 2.79 1x5oA3 ASN 44 HD21 0.02 -0.04 -0.14 -0.04 7.03 6.84 1x5oA3 ASN 44 HD22 0.02 -0.03 -0.11 -0.04 7.74 7.58 1x5oA3 MET 45 H 0.06 0.58 -0.42 -0.55 8.47 8.15 1x5oA3 MET 45 HA 0.13 0.05 0.41 -0.75 4.52 4.37 1x5oA3 MET 45 HB2 0.24 -0.01 -0.04 -0.04 2.15 2.30 1x5oA3 MET 45 HB3 0.10 -0.04 -0.03 -0.04 2.03 2.02 1x5oA3 MET 45 HG2 0.04 0.06 -0.19 -0.04 2.63 2.50 1x5oA3 MET 45 HG3 0.10 -0.03 -0.20 -0.04 2.56 2.39 1x5oA3 MET 45 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.90 1x5oA3 LEU 46 H 0.03 0.28 -0.24 -0.55 8.37 7.89 1x5oA3 LEU 46 HA -0.10 0.09 0.61 -0.75 4.35 4.20 1x5oA3 LEU 46 HB2 -0.05 0.03 0.03 -0.04 1.64 1.62 1x5oA3 LEU 46 HB3 -0.13 -0.09 0.05 -0.04 1.64 1.43 1x5oA3 LEU 46 HG -0.16 0.09 0.05 -0.04 1.64 1.58 1x5oA3 LEU 46 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 1x5oA3 LEU 46 HD23 -0.81 -0.02 -0.11 -0.04 0.89 -0.10 1x5oA3 LYS 47 H 0.11 0.35 -0.37 -0.55 8.42 7.95 1x5oA3 LYS 47 HA 0.07 0.02 0.44 -0.75 4.32 4.09 1x5oA3 LYS 47 HB2 0.09 0.28 0.21 -0.04 1.87 2.41 1x5oA3 LYS 47 HB3 0.07 -0.06 -0.03 -0.04 1.79 1.73 1x5oA3 LYS 47 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.39 1x5oA3 LYS 47 HG3 0.04 -0.05 -0.41 -0.04 1.46 1.01 1x5oA3 LYS 47 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1x5oA3 LYS 47 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1x5oA3 LYS 47 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1x5oA3 LYS 47 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 1x5oA3 PRO 48 HA 0.05 0.03 0.33 -0.51 4.44 4.34 1x5oA3 PRO 48 HB2 0.00 0.01 0.04 -0.04 2.28 2.30 1x5oA3 PRO 48 HB3 0.06 -0.04 0.08 -0.04 2.02 2.07 1x5oA3 PRO 48 HG2 0.45 0.14 -0.07 -0.04 2.03 2.50 1x5oA3 PRO 48 HG3 0.16 -0.02 0.05 -0.04 2.03 2.18 1x5oA3 PRO 48 HD2 0.25 0.04 -0.30 -0.04 3.68 3.63 1x5oA3 PRO 48 HD3 0.13 0.08 0.17 -0.04 3.65 3.98 1x5oA3 PHE 49 H 0.35 0.14 -1.29 -0.55 8.34 6.98 1x5oA3 PHE 49 HA 0.00 0.13 0.77 -0.75 4.62 4.77 1x5oA3 PHE 49 HB2 0.07 0.08 0.08 -0.04 3.15 3.33 1x5oA3 PHE 49 HB3 0.03 -0.10 -0.06 -0.04 3.06 2.88 1x5oA3 PHE 49 HD2 0.10 -0.06 -0.15 -0.04 7.28 7.14 1x5oA3 PHE 49 HE2 0.10 -0.02 -0.02 -0.04 7.38 7.41 1x5oA3 PHE 49 HZ -0.13 -0.02 -0.06 -0.04 7.32 7.07 1x5oA3 GLY 50 H 0.16 0.68 0.16 -0.55 8.43 8.89 1x5oA3 GLY 50 HA2 0.05 0.04 0.38 -0.51 4.01 3.97 1x5oA3 GLY 50 HA3 0.07 -0.08 0.32 -0.51 4.01 3.80 1x5oA3 GLN 51 H 0.03 0.06 0.13 -0.55 8.47 8.15 1x5oA3 GLN 51 HA 0.03 0.11 0.52 -0.75 4.36 4.26 1x5oA3 GLN 51 HB2 0.02 0.02 0.12 -0.04 2.15 2.27 1x5oA3 GLN 51 HB3 0.02 -0.12 0.21 -0.04 2.02 2.09 1x5oA3 GLN 51 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 1x5oA3 GLN 51 HG3 0.01 0.04 -0.34 -0.04 2.39 2.06 1x5oA3 GLN 51 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1x5oA3 GLN 51 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1x5oA3 VAL 52 H 0.02 0.20 0.24 -0.55 8.24 8.15 1x5oA3 VAL 52 HA 0.00 0.04 0.52 -0.75 4.13 3.94 1x5oA3 VAL 52 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1x5oA3 VAL 52 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1x5oA3 VAL 52 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 1x5oA3 ILE 53 H 0.00 0.52 0.30 -0.55 8.25 8.53 1x5oA3 ILE 53 HA 0.00 0.09 0.63 -0.75 4.18 4.15 1x5oA3 ILE 53 HB 0.00 -0.01 0.18 -0.04 1.89 2.01 1x5oA3 ILE 53 HG12 0.01 0.06 -0.09 -0.04 1.49 1.42 1x5oA3 ILE 53 HG13 0.01 0.04 -0.31 -0.04 1.21 0.90 1x5oA3 ILE 53 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.80 1x5oA3 ILE 53 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1x5oA3 SER 54 H -0.00 0.21 0.24 -0.55 8.46 8.37 1x5oA3 SER 54 HA 0.00 0.15 0.66 -0.75 4.49 4.55 1x5oA3 SER 54 HB2 -0.00 -0.06 -0.04 -0.04 3.95 3.81 1x5oA3 SER 54 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 1x5oA3 THR 55 H 0.00 0.21 0.17 -0.55 8.28 8.11 1x5oA3 THR 55 HA 0.00 0.35 1.11 -0.75 4.39 5.10 1x5oA3 THR 55 HB -0.01 -0.02 -0.08 -0.04 4.32 4.17 1x5oA3 THR 55 HG23 -0.02 0.00 -0.27 -0.04 1.22 0.89 1x5oA3 ARG 56 H 0.02 0.47 0.29 -0.55 8.46 8.69 1x5oA3 ARG 56 HA 0.01 0.11 0.75 -0.75 4.34 4.46 1x5oA3 ARG 56 HB2 0.03 0.08 -0.17 -0.04 1.90 1.79 1x5oA3 ARG 56 HB3 0.10 -0.00 0.04 -0.04 1.80 1.90 1x5oA3 ARG 56 HG2 0.08 -0.04 -0.26 -0.04 1.67 1.41 1x5oA3 ARG 56 HG3 0.03 -0.05 0.04 -0.04 1.67 1.65 1x5oA3 ARG 56 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.12 1x5oA3 ARG 56 HD3 0.02 0.02 -0.07 -0.04 3.22 3.16 1x5oA3 ILE 57 H 0.01 0.21 0.08 -0.55 8.25 8.00 1x5oA3 ILE 57 HA -0.04 0.19 1.07 -0.75 4.18 4.65 1x5oA3 ILE 57 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 1x5oA3 ILE 57 HG12 -0.02 -0.11 -0.49 -0.04 1.49 0.83 1x5oA3 ILE 57 HG13 -0.02 -0.05 -0.36 -0.04 1.21 0.74 1x5oA3 ILE 57 HG23 -0.03 0.04 -0.16 -0.04 0.93 0.74 1x5oA3 ILE 57 HD13 -0.04 0.02 -0.23 -0.04 0.88 0.59 1x5oA3 LEU 58 H -0.05 0.46 0.26 -0.55 8.37 8.50 1x5oA3 LEU 58 HA 0.03 -0.00 0.39 -0.75 4.35 4.02 1x5oA3 LEU 58 HB2 -0.07 0.18 0.21 -0.04 1.64 1.93 1x5oA3 LEU 58 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1x5oA3 LEU 58 HG 0.14 -0.03 -0.04 -0.04 1.64 1.68 1x5oA3 LEU 58 HD13 0.07 0.00 -0.06 -0.04 0.93 0.91 1x5oA3 LEU 58 HD23 0.09 0.01 0.00 -0.04 0.89 0.96 1x5oA3 ARG 59 H 0.01 0.14 0.23 -0.55 8.46 8.29 1x5oA3 ARG 59 HA -0.00 0.18 0.70 -0.75 4.34 4.47 1x5oA3 ARG 59 HB2 0.01 -0.00 0.02 -0.04 1.90 1.88 1x5oA3 ARG 59 HB3 0.00 -0.12 -0.16 -0.04 1.80 1.48 1x5oA3 ARG 59 HG2 -0.00 -0.04 -0.31 -0.04 1.67 1.28 1x5oA3 ARG 59 HG3 0.00 0.25 -0.07 -0.04 1.67 1.81 1x5oA3 ARG 59 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1x5oA3 ARG 59 HD3 0.00 0.10 -0.16 -0.04 3.22 3.13 1x5oA3 ASP 60 H 0.00 0.52 0.16 -0.55 8.40 8.54 1x5oA3 ASP 60 HA 0.01 0.21 0.66 -0.75 4.63 4.76 1x5oA3 ASP 60 HB2 0.00 0.12 0.17 -0.04 2.71 2.97 1x5oA3 ASP 60 HB3 0.01 -0.16 0.18 -0.04 2.70 2.68 1x5oA3 SER 61 H 0.01 0.21 0.17 -0.55 8.46 8.30 1x5oA3 SER 61 HA 0.01 0.14 0.41 -0.75 4.49 4.29 1x5oA3 SER 61 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 1x5oA3 SER 61 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1x5oA3 SER 62 H 0.00 -0.05 -0.62 -0.55 8.46 7.25 1x5oA3 SER 62 HA 0.00 0.24 0.75 -0.75 4.49 4.74 1x5oA3 SER 62 HB2 0.00 0.01 -0.00 -0.04 3.95 3.92 1x5oA3 SER 62 HB3 0.00 -0.04 0.01 -0.04 3.93 3.86 1x5oA3 GLY 63 H 0.00 0.50 -0.37 -0.55 8.43 8.01 1x5oA3 GLY 63 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 1x5oA3 GLY 63 HA3 0.00 0.07 0.39 -0.51 4.01 3.96 1x5oA3 THR 64 H 0.00 -0.06 -0.18 -0.55 8.28 7.49 1x5oA3 THR 64 HA -0.00 0.23 0.99 -0.75 4.39 4.86 1x5oA3 THR 64 HB 0.00 -0.07 0.05 -0.04 4.32 4.25 1x5oA3 THR 64 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 1x5oA3 SER 65 H -0.00 0.22 0.19 -0.55 8.46 8.32 1x5oA3 SER 65 HA -0.01 0.21 0.40 -0.75 4.49 4.34 1x5oA3 SER 65 HB2 -0.01 0.13 0.15 -0.04 3.95 4.18 1x5oA3 SER 65 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 1x5oA3 ARG 66 H -0.02 0.54 0.28 -0.55 8.46 8.72 1x5oA3 ARG 66 HA -0.01 0.21 0.87 -0.75 4.34 4.66 1x5oA3 ARG 66 HB2 -0.02 -0.00 0.01 -0.04 1.90 1.84 1x5oA3 ARG 66 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.86 1x5oA3 ARG 66 HG2 0.00 0.02 -0.23 -0.04 1.67 1.42 1x5oA3 ARG 66 HG3 -0.00 0.06 -0.51 -0.04 1.67 1.18 1x5oA3 ARG 66 HD2 0.01 0.09 -0.49 -0.04 3.22 2.79 1x5oA3 ARG 66 HD3 0.01 -0.02 -0.23 -0.04 3.22 2.94 1x5oA3 GLY 67 H -0.03 0.08 -0.23 -0.55 8.43 7.71 1x5oA3 GLY 67 HA2 -0.03 0.12 0.20 -0.51 4.01 3.79 1x5oA3 GLY 67 HA3 -0.02 0.11 0.46 -0.51 4.01 4.04 1x5oA3 VAL 68 H -0.07 0.06 -0.23 -0.55 8.24 7.44 1x5oA3 VAL 68 HA -0.17 0.28 1.00 -0.75 4.13 4.48 1x5oA3 VAL 68 HB -0.15 -0.10 0.03 -0.04 2.12 1.85 1x5oA3 VAL 68 HG13 -0.50 0.01 -0.07 -0.04 0.97 0.37 1x5oA3 VAL 68 HG23 -0.03 0.09 -0.19 -0.04 0.95 0.78 1x5oA3 GLY 69 H -0.30 0.66 0.27 -0.55 8.43 8.52 1x5oA3 GLY 69 HA2 -0.19 0.08 1.18 -0.51 4.01 4.57 1x5oA3 GLY 69 HA3 -0.16 -0.02 0.33 -0.51 4.01 3.65 1x5oA3 PHE 70 H -0.02 0.61 0.34 -0.55 8.34 8.72 1x5oA3 PHE 70 HA -0.15 0.30 1.16 -0.75 4.62 5.18 1x5oA3 PHE 70 HB2 -0.09 -0.07 0.12 -0.04 3.15 3.07 1x5oA3 PHE 70 HB3 -0.09 0.01 -0.02 -0.04 3.06 2.93 1x5oA3 PHE 70 HD2 -0.14 0.02 -0.03 -0.04 7.28 7.09 1x5oA3 PHE 70 HE2 -0.23 -0.02 -0.08 -0.04 7.38 7.01 1x5oA3 PHE 70 HZ -0.32 -0.01 -0.07 -0.04 7.32 6.88 1x5oA3 ALA 71 H 0.02 0.35 0.32 -0.55 8.40 8.55 1x5oA3 ALA 71 HA 0.00 0.29 1.15 -0.75 4.34 5.03 1x5oA3 ALA 71 HB3 -0.09 0.00 -0.00 -0.04 1.41 1.29 1x5oA3 ARG 72 H -0.00 0.52 0.29 -0.55 8.46 8.72 1x5oA3 ARG 72 HA 0.02 0.21 0.96 -0.75 4.34 4.77 1x5oA3 ARG 72 HB2 0.00 0.01 -0.03 -0.04 1.90 1.85 1x5oA3 ARG 72 HB3 0.00 -0.19 0.23 -0.04 1.80 1.80 1x5oA3 ARG 72 HG2 0.01 0.16 -0.23 -0.04 1.67 1.56 1x5oA3 ARG 72 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.49 1x5oA3 ARG 72 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 1x5oA3 ARG 72 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.11 1x5oA3 MET 73 H 0.02 0.51 0.18 -0.55 8.47 8.63 1x5oA3 MET 73 HA 0.01 0.13 0.61 -0.75 4.52 4.51 1x5oA3 MET 73 HB2 0.03 0.16 0.14 -0.04 2.15 2.45 1x5oA3 MET 73 HB3 0.02 -0.14 0.11 -0.04 2.03 1.98 1x5oA3 MET 73 HG2 -0.01 0.10 -0.02 -0.04 2.63 2.66 1x5oA3 MET 73 HG3 -0.01 -0.04 -0.12 -0.04 2.56 2.36 1x5oA3 MET 73 HE3 0.03 0.01 -0.26 -0.04 2.10 1.84 1x5oA3 GLU 74 H 0.02 0.29 0.23 -0.55 8.60 8.59 1x5oA3 GLU 74 HA 0.01 0.08 0.38 -0.75 4.29 4.01 1x5oA3 GLU 74 HB2 0.01 -0.02 0.06 -0.04 2.09 2.11 1x5oA3 GLU 74 HB3 0.01 0.09 0.16 -0.04 1.99 2.21 1x5oA3 GLU 74 HG2 0.02 0.05 0.20 -0.04 2.34 2.57 1x5oA3 GLU 74 HG3 0.02 -0.12 0.04 -0.04 2.34 2.25 1x5oA3 SER 75 H 0.03 0.11 -0.25 -0.55 8.46 7.80 1x5oA3 SER 75 HA 0.02 0.19 0.44 -0.75 4.49 4.39 1x5oA3 SER 75 HB2 0.02 -0.02 -0.19 -0.04 3.95 3.72 1x5oA3 SER 75 HB3 0.02 -0.22 0.13 -0.04 3.93 3.82 1x5oA3 THR 76 H 0.03 0.21 0.13 -0.55 8.28 8.10 1x5oA3 THR 76 HA 0.12 0.20 0.45 -0.75 4.39 4.41 1x5oA3 THR 76 HB 0.03 -0.00 0.09 -0.04 4.32 4.40 1x5oA3 THR 76 HG23 0.08 0.02 -0.07 -0.04 1.22 1.21 1x5oA3 GLU 77 H 0.04 0.10 -0.03 -0.55 8.60 8.17 1x5oA3 GLU 77 HA 0.06 0.08 0.30 -0.75 4.29 3.98 1x5oA3 GLU 77 HB2 0.03 -0.00 0.10 -0.04 2.09 2.17 1x5oA3 GLU 77 HB3 0.03 -0.01 -0.04 -0.04 1.99 1.93 1x5oA3 GLU 77 HG2 0.02 0.03 -0.04 -0.04 2.34 2.32 1x5oA3 GLU 77 HG3 0.03 0.05 -0.03 -0.04 2.34 2.35 1x5oA3 LYS 78 H 0.05 0.01 -0.79 -0.55 8.42 7.13 1x5oA3 LYS 78 HA 0.05 0.17 0.58 -0.75 4.32 4.37 1x5oA3 LYS 78 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 1x5oA3 LYS 78 HB3 0.05 0.06 -0.08 -0.04 1.79 1.79 1x5oA3 LYS 78 HG2 0.03 -0.09 -0.07 -0.04 1.46 1.29 1x5oA3 LYS 78 HG3 0.04 -0.11 0.05 -0.04 1.46 1.40 1x5oA3 LYS 78 HD2 0.06 0.17 0.06 -0.04 1.69 1.94 1x5oA3 LYS 78 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1x5oA3 LYS 78 HE2 0.03 -0.17 0.09 -0.04 2.99 2.89 1x5oA3 LYS 78 HE3 0.02 0.22 0.12 -0.04 2.99 3.31 1x5oA3 CYS 79 H 0.08 0.20 0.05 -0.55 8.50 8.29 1x5oA3 CYS 79 HA 0.01 0.00 0.34 -0.75 4.58 4.18 1x5oA3 CYS 79 HB2 0.31 -0.04 0.22 -0.04 2.97 3.42 1x5oA3 CYS 79 HB3 0.23 -0.00 0.01 -0.04 2.97 3.16 1x5oA3 GLU 80 H 0.14 0.43 -0.21 -0.55 8.60 8.42 1x5oA3 GLU 80 HA -0.06 -0.02 0.31 -0.75 4.29 3.77 1x5oA3 GLU 80 HB2 0.10 0.09 0.01 -0.04 2.09 2.25 1x5oA3 GLU 80 HB3 0.08 0.03 -0.06 -0.04 1.99 1.99 1x5oA3 GLU 80 HG2 0.27 -0.02 0.00 -0.04 2.34 2.55 1x5oA3 GLU 80 HG3 0.25 -0.02 -0.06 -0.04 2.34 2.47 1x5oA3 ALA 81 H 0.07 0.22 -0.28 -0.55 8.40 7.86 1x5oA3 ALA 81 HA 0.10 -0.01 0.33 -0.75 4.34 4.00 1x5oA3 ALA 81 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1x5oA3 VAL 82 H 0.09 0.51 -0.17 -0.55 8.24 8.13 1x5oA3 VAL 82 HA 0.38 0.01 0.36 -0.75 4.13 4.12 1x5oA3 VAL 82 HB -0.14 0.05 0.17 -0.04 2.12 2.17 1x5oA3 VAL 82 HG13 -0.82 -0.02 -0.16 -0.04 0.97 -0.07 1x5oA3 VAL 82 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.83 1x5oA3 ILE 83 H -0.08 0.46 0.02 -0.55 8.25 8.10 1x5oA3 ILE 83 HA -0.03 -0.07 0.28 -0.75 4.18 3.60 1x5oA3 ILE 83 HB -0.19 0.08 0.11 -0.04 1.89 1.84 1x5oA3 ILE 83 HG12 -0.20 -0.08 -0.24 -0.04 1.49 0.93 1x5oA3 ILE 83 HG13 -0.24 0.04 -0.01 -0.04 1.21 0.96 1x5oA3 ILE 83 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.62 1x5oA3 ILE 83 HD13 -0.77 -0.02 -0.12 -0.04 0.88 -0.07 1x5oA3 GLY 84 H 0.04 0.58 -0.13 -0.55 8.43 8.38 1x5oA3 GLY 84 HA2 0.05 -0.05 0.35 -0.51 4.01 3.84 1x5oA3 GLY 84 HA3 0.12 -0.02 0.28 -0.51 4.01 3.88 1x5oA3 HIS 85 H 0.34 0.42 -0.44 -0.55 8.41 8.18 1x5oA3 HIS 85 HA 0.10 0.07 0.70 -0.75 4.63 4.75 1x5oA3 HIS 85 HB2 0.46 0.14 0.26 -0.04 3.26 4.07 1x5oA3 HIS 85 HB3 0.32 -0.09 0.00 -0.04 3.20 3.40 1x5oA3 HIS 85 HD2 0.09 0.01 -0.08 -0.04 6.97 6.94 1x5oA3 HIS 85 HE1 -0.04 -0.05 -0.02 -0.04 7.75 7.59 1x5oA3 PHE 86 H 0.57 0.37 0.18 -0.55 8.34 8.92 1x5oA3 PHE 86 HA 0.01 -0.08 0.27 -0.75 4.62 4.06 1x5oA3 PHE 86 HB2 -0.08 0.01 -0.15 -0.04 3.15 2.90 1x5oA3 PHE 86 HB3 -0.10 -0.04 -0.15 -0.04 3.06 2.74 1x5oA3 PHE 86 HD2 -0.20 0.04 -0.01 -0.04 7.28 7.07 1x5oA3 PHE 86 HE2 -1.77 0.00 -0.10 -0.04 7.38 5.47 1x5oA3 PHE 86 HZ -0.56 -0.02 -0.47 -0.04 7.32 6.24 1x5oA3 ASN 87 H 0.14 0.44 -0.30 -0.55 8.53 8.26 1x5oA3 ASN 87 HA 0.01 -0.14 0.47 -0.75 4.76 4.35 1x5oA3 ASN 87 HB2 0.01 -0.11 0.13 -0.04 2.88 2.88 1x5oA3 ASN 87 HB3 0.03 0.16 0.09 -0.04 2.79 3.03 1x5oA3 ASN 87 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1x5oA3 ASN 87 HD22 -0.01 -0.09 -0.00 -0.04 7.74 7.60 1x5oA3 GLY 88 H -0.05 0.35 0.45 -0.55 8.43 8.62 1x5oA3 GLY 88 HA2 -0.12 -0.13 0.37 -0.51 4.01 3.62 1x5oA3 GLY 88 HA3 -0.02 0.08 0.74 -0.51 4.01 4.30 1x5oA3 LYS 89 H -0.14 0.31 0.41 -0.55 8.42 8.44 1x5oA3 LYS 89 HA 0.05 0.17 0.95 -0.75 4.32 4.73 1x5oA3 LYS 89 HB2 -0.08 0.28 -0.11 -0.04 1.87 1.92 1x5oA3 LYS 89 HB3 -0.22 -0.13 0.03 -0.04 1.79 1.42 1x5oA3 LYS 89 HG2 -0.20 -0.07 -0.13 -0.04 1.46 1.02 1x5oA3 LYS 89 HG3 -0.01 -0.16 0.01 -0.04 1.46 1.26 1x5oA3 LYS 89 HD2 -0.01 0.15 -0.18 -0.04 1.69 1.61 1x5oA3 LYS 89 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 1x5oA3 LYS 89 HE2 0.10 -0.13 0.10 -0.04 2.99 3.03 1x5oA3 LYS 89 HE3 0.05 0.26 0.01 -0.04 2.99 3.27 1x5oA3 PHE 90 H 0.25 0.20 0.09 -0.55 8.34 8.31 1x5oA3 PHE 90 HA -0.03 0.18 0.96 -0.75 4.62 4.98 1x5oA3 PHE 90 HB2 -0.03 -0.05 0.13 -0.04 3.15 3.15 1x5oA3 PHE 90 HB3 -0.02 0.11 -0.04 -0.04 3.06 3.07 1x5oA3 PHE 90 HD2 -0.02 0.04 -0.19 -0.04 7.28 7.07 1x5oA3 PHE 90 HE2 -0.01 0.18 -0.15 -0.04 7.38 7.36 1x5oA3 PHE 90 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 1x5oA3 ILE 91 H -0.01 0.17 0.06 -0.55 8.25 7.92 1x5oA3 ILE 91 HA -0.01 0.04 0.48 -0.75 4.18 3.94 1x5oA3 ILE 91 HB 0.01 0.03 0.03 -0.04 1.89 1.92 1x5oA3 ILE 91 HG12 -0.00 0.04 0.08 -0.04 1.49 1.56 1x5oA3 ILE 91 HG13 0.02 0.04 -0.01 -0.04 1.21 1.22 1x5oA3 ILE 91 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1x5oA3 ILE 91 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1x5oA3 LYS 92 H 0.02 0.04 0.13 -0.55 8.42 8.05 1x5oA3 LYS 92 HA 0.03 0.17 0.54 -0.75 4.32 4.31 1x5oA3 LYS 92 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 1x5oA3 LYS 92 HB3 0.02 0.01 0.11 -0.04 1.79 1.88 1x5oA3 LYS 92 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 1x5oA3 LYS 92 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1x5oA3 LYS 92 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1x5oA3 LYS 92 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1x5oA3 LYS 92 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 1x5oA3 LYS 92 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1x5oA3 THR 93 H 0.02 0.20 0.16 -0.55 8.28 8.11 1x5oA3 THR 93 HA 0.02 0.14 0.77 -0.75 4.39 4.56 1x5oA3 THR 93 HB 0.01 0.06 -0.14 -0.04 4.32 4.21 1x5oA3 THR 93 HG23 0.02 0.03 -0.25 -0.04 1.22 0.97 1x5oA3 PRO 94 HA 0.01 0.10 0.41 -0.51 4.44 4.45 1x5oA3 PRO 94 HB2 0.01 0.11 -0.05 -0.04 2.28 2.31 1x5oA3 PRO 94 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 1x5oA3 PRO 94 HG2 0.01 0.03 -0.09 -0.04 2.03 1.94 1x5oA3 PRO 94 HG3 0.01 -0.01 0.03 -0.04 2.03 2.02 1x5oA3 PRO 94 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 1x5oA3 PRO 94 HD3 0.01 0.10 0.13 -0.04 3.65 3.85 1x5oA3 PRO 95 HA 0.01 0.07 0.48 -0.51 4.44 4.49 1x5oA3 PRO 95 HB2 0.00 0.04 0.11 -0.04 2.28 2.39 1x5oA3 PRO 95 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1x5oA3 PRO 95 HG2 0.01 0.03 0.17 -0.04 2.03 2.19 1x5oA3 PRO 95 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1x5oA3 PRO 95 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 1x5oA3 PRO 95 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 1x5oA3 GLY 96 H 0.01 0.23 0.30 -0.55 8.43 8.42 1x5oA3 GLY 96 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 1x5oA3 GLY 96 HA3 0.00 0.20 0.86 -0.51 4.01 4.56 1x5oA3 VAL 97 H 0.01 0.32 0.12 -0.55 8.24 8.14 1x5oA3 VAL 97 HA 0.01 0.16 0.92 -0.75 4.13 4.47 1x5oA3 VAL 97 HB 0.01 0.05 -0.04 -0.04 2.12 2.10 1x5oA3 VAL 97 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1x5oA3 VAL 97 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.70 1x5oA3 SER 98 H 0.01 0.11 0.10 -0.55 8.46 8.13 1x5oA3 SER 98 HA 0.01 0.10 0.70 -0.75 4.49 4.55 1x5oA3 SER 98 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 1x5oA3 SER 98 HB3 0.01 0.12 -0.05 -0.04 3.93 3.96 1x5oA3 ALA 99 H 0.01 0.11 0.15 -0.55 8.40 8.12 1x5oA3 ALA 99 HA 0.03 0.09 0.38 -0.75 4.34 4.08 1x5oA3 ALA 99 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1x5oA3 PRO 100 HA 0.04 -0.04 0.41 -0.51 4.44 4.34 1x5oA3 PRO 100 HB2 0.04 0.21 -0.00 -0.04 2.28 2.49 1x5oA3 PRO 100 HB3 0.02 -0.10 0.06 -0.04 2.02 1.96 1x5oA3 PRO 100 HG2 0.08 0.10 0.04 -0.04 2.03 2.21 1x5oA3 PRO 100 HG3 0.03 -0.00 0.08 -0.04 2.03 2.09 1x5oA3 PRO 100 HD2 0.05 0.16 0.17 -0.04 3.68 4.02 1x5oA3 PRO 100 HD3 0.03 0.08 0.16 -0.04 3.65 3.88 1x5oA3 THR 101 H 0.05 0.01 0.17 -0.55 8.28 7.96 1x5oA3 THR 101 HA 0.11 0.21 0.77 -0.75 4.39 4.73 1x5oA3 THR 101 HB 0.05 -0.05 0.07 -0.04 4.32 4.35 1x5oA3 THR 101 HG23 0.05 -0.00 -0.02 -0.04 1.22 1.21 1x5oA3 GLU 102 H 0.06 -0.10 0.10 -0.55 8.60 8.11 1x5oA3 GLU 102 HA 0.09 0.15 0.72 -0.75 4.29 4.50 1x5oA3 GLU 102 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 1x5oA3 GLU 102 HB3 -0.02 0.07 0.11 -0.04 1.99 2.11 1x5oA3 GLU 102 HG2 0.02 -0.13 0.04 -0.04 2.34 2.24 1x5oA3 GLU 102 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1x5oA3 PRO 103 HA -1.23 0.16 0.30 -0.51 4.44 3.16 1x5oA3 PRO 103 HB2 -0.35 -0.03 0.01 -0.04 2.28 1.87 1x5oA3 PRO 103 HB3 -0.87 0.07 -0.04 -0.04 2.02 1.13 1x5oA3 PRO 103 HG2 -0.13 -0.02 -0.03 -0.04 2.03 1.81 1x5oA3 PRO 103 HG3 -0.07 0.04 0.04 -0.04 2.03 2.01 1x5oA3 PRO 103 HD2 -0.04 0.01 0.21 -0.04 3.68 3.82 1x5oA3 PRO 103 HD3 0.06 0.19 0.19 -0.04 3.65 4.04 1x5oA3 LEU 104 H -0.35 0.41 0.33 -0.55 8.37 8.22 1x5oA3 LEU 104 HA -0.09 0.30 0.85 -0.75 4.35 4.66 1x5oA3 LEU 104 HB2 -0.03 0.04 0.26 -0.04 1.64 1.87 1x5oA3 LEU 104 HB3 0.07 -0.07 -0.05 -0.04 1.64 1.55 1x5oA3 LEU 104 HG -0.10 0.08 0.06 -0.04 1.64 1.63 1x5oA3 LEU 104 HD13 0.03 -0.05 -0.07 -0.04 0.93 0.79 1x5oA3 LEU 104 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 1x5oA3 LEU 105 H -0.05 0.41 0.16 -0.55 8.37 8.34 1x5oA3 LEU 105 HA -0.03 0.09 0.76 -0.75 4.35 4.41 1x5oA3 LEU 105 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.59 1x5oA3 LEU 105 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.60 1x5oA3 LEU 105 HG -0.02 0.07 -0.29 -0.04 1.64 1.36 1x5oA3 LEU 105 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 1x5oA3 LEU 105 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1x5oA3 CYS 106 H -0.02 0.21 0.21 -0.55 8.50 8.36 1x5oA3 CYS 106 HA -0.02 0.46 1.03 -0.75 4.58 5.30 1x5oA3 CYS 106 HB2 -0.04 0.02 0.05 -0.04 2.97 2.96 1x5oA3 CYS 106 HB3 -0.11 -0.08 -0.06 -0.04 2.97 2.69 1x5oA3 LYS 107 H 0.01 0.32 0.20 -0.55 8.42 8.40 1x5oA3 LYS 107 HA -0.08 0.06 0.60 -0.75 4.32 4.14 1x5oA3 LYS 107 HB2 -0.01 0.01 0.02 -0.04 1.87 1.84 1x5oA3 LYS 107 HB3 -0.04 0.11 -0.23 -0.04 1.79 1.60 1x5oA3 LYS 107 HG2 -0.02 0.09 -0.07 -0.04 1.46 1.42 1x5oA3 LYS 107 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.23 1x5oA3 LYS 107 HD2 -0.11 0.01 -0.09 -0.04 1.69 1.46 1x5oA3 LYS 107 HD3 -0.14 0.01 -0.11 -0.04 1.68 1.41 1x5oA3 LYS 107 HE2 -0.72 0.01 -0.09 -0.04 2.99 2.15 1x5oA3 LYS 107 HE3 -0.71 -0.04 -0.08 -0.04 2.99 2.13 1x5oA3 PHE 108 H -0.06 0.14 0.11 -0.55 8.34 7.97 1x5oA3 PHE 108 HA 0.04 0.09 0.45 -0.75 4.62 4.45 1x5oA3 PHE 108 HB2 0.02 -0.03 0.15 -0.04 3.15 3.25 1x5oA3 PHE 108 HB3 0.03 0.04 -0.04 -0.04 3.06 3.04 1x5oA3 PHE 108 HD2 0.02 0.13 0.09 -0.04 7.28 7.48 1x5oA3 PHE 108 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 1x5oA3 PHE 108 HZ 0.02 -0.06 -0.05 -0.04 7.32 7.19 1x5oA3 SER 109 H 0.26 0.20 0.23 -0.55 8.46 8.61 1x5oA3 SER 109 HA 0.27 0.03 0.55 -0.75 4.49 4.59 1x5oA3 SER 109 HB2 0.38 0.02 -0.04 -0.04 3.95 4.26 1x5oA3 SER 109 HB3 0.33 -0.11 -0.17 -0.04 3.93 3.93 1x5oA3 GLY 110 H 0.13 0.08 0.14 -0.55 8.43 8.24 1x5oA3 GLY 110 HA2 0.04 0.05 0.30 -0.51 4.01 3.89 1x5oA3 GLY 110 HA3 0.05 0.01 0.26 -0.51 4.01 3.82 1x5oA3 PRO 111 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1x5oA3 PRO 111 HB2 -0.01 0.01 0.17 -0.04 2.28 2.40 1x5oA3 PRO 111 HB3 -0.02 -0.11 0.16 -0.04 2.02 2.01 1x5oA3 PRO 111 HG2 -0.01 0.01 0.13 -0.04 2.03 2.12 1x5oA3 PRO 111 HG3 -0.01 0.17 0.15 -0.04 2.03 2.30 1x5oA3 PRO 111 HD2 0.01 0.09 0.14 -0.04 3.68 3.87 1x5oA3 PRO 111 HD3 -0.01 0.04 0.16 -0.04 3.65 3.80 1x5oA3 SER 112 H -0.03 0.43 0.26 -0.55 8.46 8.57 1x5oA3 SER 112 HA -0.03 0.13 0.92 -0.75 4.49 4.75 1x5oA3 SER 112 HB2 -0.03 0.02 -0.01 -0.04 3.95 3.89 1x5oA3 SER 112 HB3 0.00 -0.03 -0.21 -0.04 3.93 3.65 1x5oA3 SER 113 H -0.04 0.13 0.10 -0.55 8.46 8.11 1x5oA3 SER 113 HA -0.07 0.10 0.54 -0.75 4.49 4.32 1x5oA3 SER 113 HB2 -0.03 0.02 0.07 -0.04 3.95 3.96 1x5oA3 SER 113 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.86 1x5oA3 GLY 114 H -0.07 0.13 0.04 -0.55 8.43 7.99 1x5oA3 GLY 114 HA2 -0.07 0.03 0.17 -0.51 4.01 3.64 1x5oA3 GLY 114 HA3 -0.06 0.09 0.18 -0.51 4.01 3.71