============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 15 1.000 11.823 5.362 3.087 -99.200 -91.000 TYR 16 0.840 7.563 2.756 -0.716 -99.200 -91.000 TYR 23 0.840 -1.873 12.308 0.190 -99.200 -91.000 HIS 27 0.900 -2.921 15.770 0.018 -99.200 -91.000 TYR 33 0.840 -2.152 0.709 6.160 -99.200 -91.000 HIS 43 0.900 6.709 -24.412 -0.971 -99.200 -91.000 PHE 47 1.000 1.550 -14.343 5.905 -99.200 -91.000 PHE 49 1.000 -1.837 -7.557 5.208 -99.200 -91.000 PHE 58 1.000 -4.346 3.583 -3.385 -99.200 -91.000 HIS 90 0.900 7.414 27.145 -8.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x49A10 GLY 1 HA2 -0.00 -0.09 0.22 -0.51 4.01 3.62 1x49A10 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.61 1x49A10 SER 2 H 0.00 0.10 0.12 -0.55 8.46 8.13 1x49A10 SER 2 HA 0.00 0.23 0.91 -0.75 4.49 4.88 1x49A10 SER 2 HB2 -0.00 0.05 -0.03 -0.04 3.95 3.92 1x49A10 SER 2 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1x49A10 SER 3 H 0.00 0.20 0.06 -0.55 8.46 8.17 1x49A10 SER 3 HA 0.00 0.16 0.92 -0.75 4.49 4.83 1x49A10 SER 3 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 1x49A10 SER 3 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1x49A10 GLY 4 H 0.00 0.22 -0.13 -0.55 8.43 7.98 1x49A10 GLY 4 HA2 0.00 0.04 0.46 -0.51 4.01 4.00 1x49A10 GLY 4 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1x49A10 SER 5 H -0.00 0.23 0.13 -0.55 8.46 8.28 1x49A10 SER 5 HA -0.00 0.16 0.84 -0.75 4.49 4.74 1x49A10 SER 5 HB2 -0.00 -0.06 -0.16 -0.04 3.95 3.70 1x49A10 SER 5 HB3 -0.00 0.06 -0.06 -0.04 3.93 3.89 1x49A10 SER 6 H -0.00 0.12 0.12 -0.55 8.46 8.16 1x49A10 SER 6 HA -0.00 0.11 0.60 -0.75 4.49 4.45 1x49A10 SER 6 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 1x49A10 SER 6 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 1x49A10 GLY 7 H -0.00 0.11 0.14 -0.55 8.43 8.12 1x49A10 GLY 7 HA2 -0.00 0.03 0.32 -0.51 4.01 3.84 1x49A10 GLY 7 HA3 -0.00 0.07 0.38 -0.51 4.01 3.95 1x49A10 MET 8 H -0.00 0.01 -0.03 -0.55 8.47 7.89 1x49A10 MET 8 HA -0.00 0.03 0.32 -0.75 4.52 4.12 1x49A10 MET 8 HB2 -0.00 0.07 0.01 -0.04 2.15 2.19 1x49A10 MET 8 HB3 -0.00 0.02 0.08 -0.04 2.03 2.09 1x49A10 MET 8 HG2 -0.00 -0.11 0.13 -0.04 2.63 2.60 1x49A10 MET 8 HG3 -0.00 0.03 0.03 -0.04 2.56 2.57 1x49A10 MET 8 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1x49A10 ALA 9 H -0.01 0.09 0.21 -0.55 8.40 8.15 1x49A10 ALA 9 HA -0.02 0.12 0.62 -0.75 4.34 4.31 1x49A10 ALA 9 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1x49A10 SER 10 H -0.03 0.12 0.15 -0.55 8.46 8.15 1x49A10 SER 10 HA -0.02 0.12 0.60 -0.75 4.49 4.44 1x49A10 SER 10 HB2 -0.05 -0.00 0.15 -0.04 3.95 4.01 1x49A10 SER 10 HB3 -0.03 -0.04 -0.04 -0.04 3.93 3.78 1x49A10 ASP 11 H -0.01 0.21 0.05 -0.55 8.40 8.10 1x49A10 ASP 11 HA -0.02 0.16 0.91 -0.75 4.63 4.92 1x49A10 ASP 11 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 1x49A10 ASP 11 HB3 0.00 -0.00 0.02 -0.04 2.70 2.68 1x49A10 THR 12 H -0.02 0.16 -0.03 -0.55 8.28 7.84 1x49A10 THR 12 HA 0.04 0.17 0.42 -0.75 4.39 4.26 1x49A10 THR 12 HB 0.14 -0.17 0.02 -0.04 4.32 4.27 1x49A10 THR 12 HG23 0.15 -0.00 -0.12 -0.04 1.22 1.21 1x49A10 PRO 13 HA 0.01 0.10 0.38 -0.51 4.44 4.41 1x49A10 PRO 13 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1x49A10 PRO 13 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 1x49A10 PRO 13 HG2 0.01 0.05 -0.03 -0.04 2.03 2.01 1x49A10 PRO 13 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 1x49A10 PRO 13 HD2 0.04 0.06 0.16 -0.04 3.68 3.89 1x49A10 PRO 13 HD3 0.02 0.23 0.21 -0.04 3.65 4.07 1x49A10 GLY 14 H 0.06 -0.02 -0.90 -0.55 8.43 7.02 1x49A10 GLY 14 HA2 0.04 -0.04 0.25 -0.51 4.01 3.75 1x49A10 GLY 14 HA3 0.01 0.16 0.41 -0.51 4.01 4.08 1x49A10 PHE 15 H 0.15 0.17 0.04 -0.55 8.34 8.16 1x49A10 PHE 15 HA -0.08 0.25 0.67 -0.75 4.62 4.71 1x49A10 PHE 15 HB2 -0.12 -0.01 0.10 -0.04 3.15 3.08 1x49A10 PHE 15 HB3 -0.31 -0.06 0.15 -0.04 3.06 2.80 1x49A10 PHE 15 HD2 -0.36 -0.04 -0.09 -0.04 7.28 6.76 1x49A10 PHE 15 HE2 -0.13 0.04 -0.03 -0.04 7.38 7.21 1x49A10 PHE 15 HZ -0.08 0.04 -0.02 -0.04 7.32 7.23 1x49A10 TYR 16 H 0.18 0.13 0.11 -0.55 8.29 8.15 1x49A10 TYR 16 HA 0.07 0.17 0.42 -0.75 4.56 4.47 1x49A10 TYR 16 HB2 0.07 -0.02 0.12 -0.04 3.06 3.20 1x49A10 TYR 16 HB3 0.04 0.05 -0.18 -0.04 2.98 2.84 1x49A10 TYR 16 HD2 0.07 -0.01 -0.01 -0.04 7.15 7.15 1x49A10 TYR 16 HE2 0.05 0.05 -0.01 -0.04 6.85 6.90 1x49A10 MET 17 H 0.17 0.06 -0.15 -0.55 8.47 8.00 1x49A10 MET 17 HA 0.16 0.08 0.29 -0.75 4.52 4.29 1x49A10 MET 17 HB2 0.03 -0.04 -0.08 -0.04 2.15 2.02 1x49A10 MET 17 HB3 0.01 0.08 -0.05 -0.04 2.03 2.03 1x49A10 MET 17 HG2 0.11 0.08 -0.11 -0.04 2.63 2.67 1x49A10 MET 17 HG3 0.11 -0.10 -0.06 -0.04 2.56 2.47 1x49A10 MET 17 HE3 -0.22 0.02 -0.03 -0.04 2.10 1.83 1x49A10 ASP 18 H 0.00 0.10 -0.96 -0.55 8.40 7.00 1x49A10 ASP 18 HA -0.01 0.06 0.49 -0.75 4.63 4.42 1x49A10 ASP 18 HB2 -0.14 0.22 0.10 -0.04 2.71 2.85 1x49A10 ASP 18 HB3 -0.11 -0.02 -0.01 -0.04 2.70 2.52 1x49A10 LYS 19 H -0.02 0.31 -0.14 -0.55 8.42 8.02 1x49A10 LYS 19 HA -0.02 0.08 0.44 -0.75 4.32 4.06 1x49A10 LYS 19 HB2 0.08 0.06 0.15 -0.04 1.87 2.12 1x49A10 LYS 19 HB3 0.03 0.01 0.04 -0.04 1.79 1.82 1x49A10 LYS 19 HG2 -0.18 -0.01 0.00 -0.04 1.46 1.24 1x49A10 LYS 19 HG3 -0.15 0.10 0.06 -0.04 1.46 1.43 1x49A10 LYS 19 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1x49A10 LYS 19 HD3 -0.09 -0.00 -0.04 -0.04 1.68 1.50 1x49A10 LYS 19 HE2 -0.04 -0.11 -0.12 -0.04 2.99 2.68 1x49A10 LYS 19 HE3 0.33 0.01 -0.03 -0.04 2.99 3.26 1x49A10 LEU 20 H 0.05 0.38 -0.27 -0.55 8.37 7.99 1x49A10 LEU 20 HA 0.00 0.09 0.40 -0.75 4.35 4.09 1x49A10 LEU 20 HB2 0.07 0.10 0.11 -0.04 1.64 1.88 1x49A10 LEU 20 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.52 1x49A10 LEU 20 HG -0.06 0.03 -0.04 -0.04 1.64 1.52 1x49A10 LEU 20 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1x49A10 LEU 20 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.53 1x49A10 ASN 21 H 0.07 0.39 -0.08 -0.55 8.53 8.36 1x49A10 ASN 21 HA 0.08 0.02 0.42 -0.75 4.76 4.52 1x49A10 ASN 21 HB2 0.04 0.08 0.14 -0.04 2.88 3.10 1x49A10 ASN 21 HB3 0.04 0.01 0.05 -0.04 2.79 2.85 1x49A10 ASN 21 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1x49A10 ASN 21 HD22 0.03 -0.03 0.00 -0.04 7.74 7.71 1x49A10 LYS 22 H 0.04 0.47 -0.18 -0.55 8.42 8.20 1x49A10 LYS 22 HA 0.03 0.01 0.32 -0.75 4.32 3.92 1x49A10 LYS 22 HB2 0.04 0.11 0.07 -0.04 1.87 2.04 1x49A10 LYS 22 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 1x49A10 LYS 22 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 1x49A10 LYS 22 HG3 -0.00 0.16 0.13 -0.04 1.46 1.70 1x49A10 LYS 22 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.54 1x49A10 LYS 22 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1x49A10 LYS 22 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1x49A10 LYS 22 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1x49A10 TYR 23 H 0.17 0.24 -0.99 -0.55 8.29 7.16 1x49A10 TYR 23 HA 0.11 0.12 0.77 -0.75 4.56 4.81 1x49A10 TYR 23 HB2 0.03 0.03 0.06 -0.04 3.06 3.14 1x49A10 TYR 23 HB3 0.00 0.16 0.21 -0.04 2.98 3.31 1x49A10 TYR 23 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 1x49A10 TYR 23 HE2 -0.35 0.01 -0.09 -0.04 6.85 6.38 1x49A10 ARG 24 H 0.17 0.56 0.24 -0.55 8.46 8.87 1x49A10 ARG 24 HA 0.06 -0.06 0.54 -0.75 4.34 4.13 1x49A10 ARG 24 HB2 0.07 0.10 0.11 -0.04 1.90 2.14 1x49A10 ARG 24 HB3 0.11 0.01 0.10 -0.04 1.80 1.98 1x49A10 ARG 24 HG2 0.06 0.10 0.27 -0.04 1.67 2.06 1x49A10 ARG 24 HG3 0.04 0.06 -0.27 -0.04 1.67 1.47 1x49A10 ARG 24 HD2 0.05 -0.04 0.10 -0.04 3.22 3.30 1x49A10 ARG 24 HD3 0.07 -0.08 0.03 -0.04 3.22 3.21 1x49A10 GLN 25 H 0.04 0.71 0.02 -0.55 8.47 8.69 1x49A10 GLN 25 HA 0.00 0.08 0.47 -0.75 4.36 4.16 1x49A10 GLN 25 HB2 0.00 -0.00 0.05 -0.04 2.15 2.15 1x49A10 GLN 25 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1x49A10 GLN 25 HG2 0.02 0.15 -0.02 -0.04 2.40 2.51 1x49A10 GLN 25 HG3 0.00 0.07 -0.25 -0.04 2.39 2.17 1x49A10 GLN 25 HE21 -0.00 0.04 -0.07 -0.04 6.97 6.90 1x49A10 GLN 25 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.56 1x49A10 MET 26 H -0.03 0.04 -0.69 -0.55 8.47 7.24 1x49A10 MET 26 HA -0.06 0.10 0.61 -0.75 4.52 4.42 1x49A10 MET 26 HB2 -0.02 0.17 0.16 -0.04 2.15 2.41 1x49A10 MET 26 HB3 -0.06 -0.01 0.22 -0.04 2.03 2.13 1x49A10 MET 26 HG2 -0.19 0.01 -0.16 -0.04 2.63 2.25 1x49A10 MET 26 HG3 -0.07 -0.04 0.04 -0.04 2.56 2.45 1x49A10 MET 26 HE3 0.07 -0.00 0.00 -0.04 2.10 2.13 1x49A10 HIS 27 H -0.16 0.64 0.12 -0.55 8.41 8.47 1x49A10 HIS 27 HA -0.18 0.07 0.49 -0.75 4.63 4.26 1x49A10 HIS 27 HB2 -0.70 0.08 0.16 -0.04 3.26 2.77 1x49A10 HIS 27 HB3 -0.24 -0.04 -0.07 -0.04 3.20 2.81 1x49A10 HIS 27 HD2 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1x49A10 HIS 27 HE1 0.13 -0.00 -0.03 -0.04 7.75 7.81 1x49A10 GLY 28 H -0.04 0.24 -0.07 -0.55 8.43 8.02 1x49A10 GLY 28 HA2 -0.01 0.06 0.26 -0.51 4.01 3.82 1x49A10 GLY 28 HA3 -0.01 0.15 0.81 -0.51 4.01 4.46 1x49A10 VAL 29 H 0.02 0.28 0.30 -0.55 8.24 8.28 1x49A10 VAL 29 HA 0.04 0.22 0.94 -0.75 4.13 4.58 1x49A10 VAL 29 HB 0.08 -0.17 0.05 -0.04 2.12 2.05 1x49A10 VAL 29 HG13 0.07 0.06 -0.19 -0.04 0.97 0.87 1x49A10 VAL 29 HG23 0.13 -0.01 -0.07 -0.04 0.95 0.96 1x49A10 ALA 30 H 0.04 0.11 0.18 -0.55 8.40 8.18 1x49A10 ALA 30 HA 0.04 0.19 0.87 -0.75 4.34 4.68 1x49A10 ALA 30 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1x49A10 ILE 31 H 0.03 0.22 0.17 -0.55 8.25 8.13 1x49A10 ILE 31 HA -0.04 0.38 0.94 -0.75 4.18 4.71 1x49A10 ILE 31 HB 0.01 -0.00 0.06 -0.04 1.89 1.91 1x49A10 ILE 31 HG12 0.01 -0.03 -0.24 -0.04 1.49 1.20 1x49A10 ILE 31 HG13 0.05 0.08 -0.07 -0.04 1.21 1.22 1x49A10 ILE 31 HG23 -0.31 -0.02 -0.19 -0.04 0.93 0.37 1x49A10 ILE 31 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 1x49A10 THR 32 H -0.08 0.54 0.35 -0.55 8.28 8.54 1x49A10 THR 32 HA 0.09 0.16 0.94 -0.75 4.39 4.82 1x49A10 THR 32 HB 0.02 0.03 0.10 -0.04 4.32 4.42 1x49A10 THR 32 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.98 1x49A10 TYR 33 H 0.33 0.20 0.10 -0.55 8.29 8.37 1x49A10 TYR 33 HA 0.07 0.16 0.84 -0.75 4.56 4.88 1x49A10 TYR 33 HB2 0.07 0.00 0.17 -0.04 3.06 3.27 1x49A10 TYR 33 HB3 0.14 0.05 -0.01 -0.04 2.98 3.12 1x49A10 TYR 33 HD2 0.02 0.02 -0.03 -0.04 7.15 7.12 1x49A10 TYR 33 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.75 1x49A10 LYS 34 H 0.10 0.57 0.34 -0.55 8.42 8.88 1x49A10 LYS 34 HA 0.07 0.03 0.51 -0.75 4.32 4.17 1x49A10 LYS 34 HB2 0.04 0.02 0.03 -0.04 1.87 1.91 1x49A10 LYS 34 HB3 0.03 -0.00 0.08 -0.04 1.79 1.86 1x49A10 LYS 34 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.27 1x49A10 LYS 34 HG3 -0.02 0.02 -0.20 -0.04 1.46 1.22 1x49A10 LYS 34 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 1x49A10 LYS 34 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1x49A10 LYS 34 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1x49A10 LYS 34 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1x49A10 GLU 35 H -0.01 0.14 0.15 -0.55 8.60 8.33 1x49A10 GLU 35 HA -0.70 0.14 0.89 -0.75 4.29 3.86 1x49A10 GLU 35 HB2 0.05 -0.00 0.07 -0.04 2.09 2.16 1x49A10 GLU 35 HB3 -0.05 -0.04 0.22 -0.04 1.99 2.08 1x49A10 GLU 35 HG2 -0.14 -0.02 -0.11 -0.04 2.34 2.03 1x49A10 GLU 35 HG3 -0.39 0.12 -0.03 -0.04 2.34 2.00 1x49A10 LEU 36 H -0.56 0.29 0.21 -0.55 8.37 7.77 1x49A10 LEU 36 HA -0.12 0.04 0.59 -0.75 4.35 4.10 1x49A10 LEU 36 HB2 -0.14 0.16 -0.06 -0.04 1.64 1.56 1x49A10 LEU 36 HB3 -0.07 -0.09 0.05 -0.04 1.64 1.49 1x49A10 LEU 36 HG -0.13 0.01 -0.21 -0.04 1.64 1.27 1x49A10 LEU 36 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1x49A10 LEU 36 HD23 -0.06 -0.03 -0.29 -0.04 0.89 0.46 1x49A10 SER 37 H -0.06 0.04 0.13 -0.55 8.46 8.02 1x49A10 SER 37 HA -0.03 0.09 0.41 -0.75 4.49 4.20 1x49A10 SER 37 HB2 -0.02 0.01 0.05 -0.04 3.95 3.96 1x49A10 SER 37 HB3 -0.00 -0.04 0.19 -0.04 3.93 4.04 1x49A10 THR 38 H 0.04 0.10 0.16 -0.55 8.28 8.03 1x49A10 THR 38 HA 0.09 0.18 0.85 -0.75 4.39 4.76 1x49A10 THR 38 HB 0.06 0.01 -0.03 -0.04 4.32 4.31 1x49A10 THR 38 HG23 0.06 0.06 -0.28 -0.04 1.22 1.02 1x49A10 SER 39 H -0.01 0.63 0.28 -0.55 8.46 8.81 1x49A10 SER 39 HA -0.02 0.14 0.91 -0.75 4.49 4.76 1x49A10 SER 39 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 1x49A10 SER 39 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.82 1x49A10 GLY 40 H -0.04 0.23 0.18 -0.55 8.43 8.25 1x49A10 GLY 40 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.74 1x49A10 GLY 40 HA3 -0.09 0.15 0.79 -0.51 4.01 4.36 1x49A10 PRO 41 HA -0.15 0.08 0.44 -0.51 4.44 4.31 1x49A10 PRO 41 HB2 -1.20 -0.16 0.09 -0.04 2.28 0.97 1x49A10 PRO 41 HB3 -0.18 0.02 0.15 -0.04 2.02 1.97 1x49A10 PRO 41 HG2 -0.44 0.06 0.15 -0.04 2.03 1.76 1x49A10 PRO 41 HG3 -0.11 0.00 0.11 -0.04 2.03 1.99 1x49A10 PRO 41 HD2 -0.13 0.24 0.31 -0.04 3.68 4.05 1x49A10 PRO 41 HD3 -0.08 0.05 0.21 -0.04 3.65 3.79 1x49A10 PRO 42 HA -0.07 0.13 0.36 -0.51 4.44 4.34 1x49A10 PRO 42 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 1x49A10 PRO 42 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1x49A10 PRO 42 HG2 0.11 -0.04 0.12 -0.04 2.03 2.18 1x49A10 PRO 42 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 1x49A10 PRO 42 HD2 -0.19 0.06 0.24 -0.04 3.68 3.75 1x49A10 PRO 42 HD3 -0.07 0.17 0.20 -0.04 3.65 3.91 1x49A10 HIS 43 H -0.36 0.06 -0.07 -0.55 8.41 7.50 1x49A10 HIS 43 HA -0.00 0.10 0.43 -0.75 4.63 4.40 1x49A10 HIS 43 HB2 -0.01 0.05 -0.03 -0.04 3.26 3.23 1x49A10 HIS 43 HB3 -0.01 0.01 0.08 -0.04 3.20 3.24 1x49A10 HIS 43 HD2 -0.01 0.01 0.08 -0.04 6.97 7.01 1x49A10 HIS 43 HE1 -0.01 0.03 0.04 -0.04 7.75 7.76 1x49A10 ASP 44 H -0.65 0.00 -0.21 -0.55 8.40 6.99 1x49A10 ASP 44 HA -0.03 0.18 0.86 -0.75 4.63 4.88 1x49A10 ASP 44 HB2 0.08 -0.07 0.08 -0.04 2.71 2.75 1x49A10 ASP 44 HB3 -0.04 0.02 -0.09 -0.04 2.70 2.56 1x49A10 ARG 45 H -0.13 0.19 0.05 -0.55 8.46 8.01 1x49A10 ARG 45 HA -0.17 0.19 0.69 -0.75 4.34 4.30 1x49A10 ARG 45 HB2 -0.14 -0.03 0.07 -0.04 1.90 1.76 1x49A10 ARG 45 HB3 -0.17 -0.06 -0.15 -0.04 1.80 1.38 1x49A10 ARG 45 HG2 -0.08 0.14 -0.36 -0.04 1.67 1.33 1x49A10 ARG 45 HG3 -0.00 -0.04 -0.09 -0.04 1.67 1.49 1x49A10 ARG 45 HD2 0.00 -0.10 -0.14 -0.04 3.22 2.95 1x49A10 ARG 45 HD3 -0.07 -0.03 -0.23 -0.04 3.22 2.85 1x49A10 ARG 46 H -0.19 0.29 0.00 -0.55 8.46 8.01 1x49A10 ARG 46 HA -0.37 0.21 0.83 -0.75 4.34 4.25 1x49A10 ARG 46 HB2 -0.08 0.30 0.22 -0.04 1.90 2.30 1x49A10 ARG 46 HB3 -0.07 -0.11 -0.07 -0.04 1.80 1.50 1x49A10 ARG 46 HG2 -0.13 -0.03 -0.31 -0.04 1.67 1.17 1x49A10 ARG 46 HG3 -0.06 0.00 -0.02 -0.04 1.67 1.55 1x49A10 ARG 46 HD2 -0.04 -0.05 -0.15 -0.04 3.22 2.93 1x49A10 ARG 46 HD3 -0.10 0.05 -0.21 -0.04 3.22 2.92 1x49A10 PHE 47 H -0.38 0.39 0.10 -0.55 8.34 7.89 1x49A10 PHE 47 HA 0.05 0.10 0.67 -0.75 4.62 4.68 1x49A10 PHE 47 HB2 0.24 -0.05 -0.08 -0.04 3.15 3.22 1x49A10 PHE 47 HB3 0.24 0.09 -0.02 -0.04 3.06 3.32 1x49A10 PHE 47 HD2 0.06 -0.10 -0.22 -0.04 7.28 6.98 1x49A10 PHE 47 HE2 0.03 -0.04 0.07 -0.04 7.38 7.40 1x49A10 PHE 47 HZ 0.03 0.01 0.04 -0.04 7.32 7.36 1x49A10 THR 48 H 0.10 0.38 0.23 -0.55 8.28 8.45 1x49A10 THR 48 HA 0.15 0.30 0.91 -0.75 4.39 4.99 1x49A10 THR 48 HB -0.02 0.01 0.03 -0.04 4.32 4.30 1x49A10 THR 48 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.09 1x49A10 PHE 49 H 0.21 0.58 0.40 -0.55 8.34 8.98 1x49A10 PHE 49 HA 0.06 0.17 0.87 -0.75 4.62 4.97 1x49A10 PHE 49 HB2 0.08 -0.03 -0.29 -0.04 3.15 2.86 1x49A10 PHE 49 HB3 0.09 -0.05 -0.08 -0.04 3.06 2.99 1x49A10 PHE 49 HD2 0.11 0.01 -0.33 -0.04 7.28 7.02 1x49A10 PHE 49 HE2 0.03 -0.07 -0.07 -0.04 7.38 7.23 1x49A10 PHE 49 HZ -0.05 -0.06 -0.01 -0.04 7.32 7.16 1x49A10 GLN 50 H 0.24 0.45 0.23 -0.55 8.47 8.85 1x49A10 GLN 50 HA 0.09 0.06 0.51 -0.75 4.36 4.27 1x49A10 GLN 50 HB2 0.09 0.18 -0.01 -0.04 2.15 2.37 1x49A10 GLN 50 HB3 0.07 -0.03 -0.24 -0.04 2.02 1.78 1x49A10 GLN 50 HG2 0.04 -0.05 -0.04 -0.04 2.40 2.30 1x49A10 GLN 50 HG3 0.06 -0.00 -0.27 -0.04 2.39 2.13 1x49A10 GLN 50 HE21 0.08 0.12 0.05 -0.04 6.97 7.18 1x49A10 GLN 50 HE22 0.03 -0.06 -0.03 -0.04 7.69 7.60 1x49A10 VAL 51 H -0.03 0.18 0.06 -0.55 8.24 7.90 1x49A10 VAL 51 HA -0.24 0.19 0.86 -0.75 4.13 4.19 1x49A10 VAL 51 HB -0.47 0.02 -0.00 -0.04 2.12 1.62 1x49A10 VAL 51 HG13 -0.49 -0.03 -0.18 -0.04 0.97 0.23 1x49A10 VAL 51 HG23 -0.40 0.00 -0.17 -0.04 0.95 0.34 1x49A10 LEU 52 H -0.17 0.29 0.27 -0.55 8.37 8.21 1x49A10 LEU 52 HA 0.19 0.43 1.10 -0.75 4.35 5.32 1x49A10 LEU 52 HB2 0.01 -0.02 0.24 -0.04 1.64 1.84 1x49A10 LEU 52 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.60 1x49A10 LEU 52 HG 0.07 0.09 -0.05 -0.04 1.64 1.72 1x49A10 LEU 52 HD13 0.03 -0.04 -0.19 -0.04 0.93 0.69 1x49A10 LEU 52 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.72 1x49A10 ILE 53 H 0.32 0.37 0.16 -0.55 8.25 8.56 1x49A10 ILE 53 HA 0.05 0.31 0.97 -0.75 4.18 4.76 1x49A10 ILE 53 HB 0.32 0.06 -0.01 -0.04 1.89 2.22 1x49A10 ILE 53 HG12 -0.08 0.00 -0.18 -0.04 1.49 1.20 1x49A10 ILE 53 HG13 -0.14 -0.15 -0.39 -0.04 1.21 0.49 1x49A10 ILE 53 HG23 0.12 0.00 -0.16 -0.04 0.93 0.85 1x49A10 ILE 53 HD13 -0.47 0.02 -0.13 -0.04 0.88 0.26 1x49A10 ASP 54 H 0.06 0.22 0.15 -0.55 8.40 8.28 1x49A10 ASP 54 HA 0.04 0.02 0.37 -0.75 4.63 4.31 1x49A10 ASP 54 HB2 0.08 -0.05 -0.10 -0.04 2.71 2.59 1x49A10 ASP 54 HB3 0.05 0.12 0.06 -0.04 2.70 2.90 1x49A10 GLU 55 H 0.04 0.10 -0.32 -0.55 8.60 7.87 1x49A10 GLU 55 HA 0.02 -0.01 0.17 -0.75 4.29 3.71 1x49A10 GLU 55 HB2 0.02 0.17 -0.35 -0.04 2.09 1.88 1x49A10 GLU 55 HB3 0.01 -0.01 0.22 -0.04 1.99 2.17 1x49A10 GLU 55 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1x49A10 GLU 55 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.18 1x49A10 LYS 56 H 0.06 0.21 -0.51 -0.55 8.42 7.62 1x49A10 LYS 56 HA -0.04 0.15 0.86 -0.75 4.32 4.53 1x49A10 LYS 56 HB2 -0.02 0.11 -0.02 -0.04 1.87 1.90 1x49A10 LYS 56 HB3 0.03 -0.17 0.09 -0.04 1.79 1.71 1x49A10 LYS 56 HG2 -0.45 -0.00 -0.24 -0.04 1.46 0.73 1x49A10 LYS 56 HG3 -0.17 0.01 0.02 -0.04 1.46 1.28 1x49A10 LYS 56 HD2 -0.15 0.02 -0.04 -0.04 1.69 1.48 1x49A10 LYS 56 HD3 -0.23 -0.05 -0.07 -0.04 1.68 1.28 1x49A10 LYS 56 HE2 -0.39 -0.03 -0.07 -0.04 2.99 2.46 1x49A10 LYS 56 HE3 -0.76 0.01 -0.11 -0.04 2.99 2.09 1x49A10 GLU 57 H -0.08 0.19 0.12 -0.55 8.60 8.29 1x49A10 GLU 57 HA 0.05 0.11 0.80 -0.75 4.29 4.50 1x49A10 GLU 57 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.17 1x49A10 GLU 57 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 1x49A10 GLU 57 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1x49A10 GLU 57 HG3 0.00 0.00 -0.12 -0.04 2.34 2.19 1x49A10 PHE 58 H 0.25 0.37 0.26 -0.55 8.34 8.67 1x49A10 PHE 58 HA -0.03 0.15 0.62 -0.75 4.62 4.60 1x49A10 PHE 58 HB2 -0.05 0.19 0.18 -0.04 3.15 3.44 1x49A10 PHE 58 HB3 -0.04 0.04 0.01 -0.04 3.06 3.03 1x49A10 PHE 58 HD2 -0.06 0.13 -0.05 -0.04 7.28 7.26 1x49A10 PHE 58 HE2 -0.07 0.00 0.03 -0.04 7.38 7.30 1x49A10 PHE 58 HZ -0.09 0.01 -0.07 -0.04 7.32 7.13 1x49A10 PRO 59 HA 0.03 0.01 0.47 -0.51 4.44 4.45 1x49A10 PRO 59 HB2 0.03 0.10 0.15 -0.04 2.28 2.53 1x49A10 PRO 59 HB3 0.01 0.01 0.14 -0.04 2.02 2.13 1x49A10 PRO 59 HG2 0.08 -0.01 0.16 -0.04 2.03 2.21 1x49A10 PRO 59 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 1x49A10 PRO 59 HD2 0.31 0.03 0.14 -0.04 3.68 4.12 1x49A10 PRO 59 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 1x49A10 GLU 60 H 0.04 0.12 0.26 -0.55 8.60 8.47 1x49A10 GLU 60 HA 0.07 0.08 0.54 -0.75 4.29 4.23 1x49A10 GLU 60 HB2 0.05 0.01 0.05 -0.04 2.09 2.17 1x49A10 GLU 60 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 1x49A10 GLU 60 HG2 0.03 0.01 -0.32 -0.04 2.34 2.02 1x49A10 GLU 60 HG3 0.02 -0.03 -0.10 -0.04 2.34 2.19 1x49A10 ALA 61 H 0.10 0.56 0.45 -0.55 8.40 8.96 1x49A10 ALA 61 HA 0.04 0.12 0.67 -0.75 4.34 4.42 1x49A10 ALA 61 HB3 0.04 0.02 -0.07 -0.04 1.41 1.35 1x49A10 LYS 62 H 0.04 0.15 0.15 -0.55 8.42 8.21 1x49A10 LYS 62 HA 0.08 0.24 0.74 -0.75 4.32 4.64 1x49A10 LYS 62 HB2 0.02 -0.02 0.06 -0.04 1.87 1.88 1x49A10 LYS 62 HB3 0.01 0.00 -0.08 -0.04 1.79 1.68 1x49A10 LYS 62 HG2 0.01 0.08 -0.13 -0.04 1.46 1.39 1x49A10 LYS 62 HG3 0.02 -0.07 -0.17 -0.04 1.46 1.21 1x49A10 LYS 62 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1x49A10 LYS 62 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1x49A10 LYS 62 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1x49A10 LYS 62 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1x49A10 GLY 63 H 0.10 0.45 0.09 -0.55 8.43 8.52 1x49A10 GLY 63 HA2 0.05 0.09 0.66 -0.51 4.01 4.30 1x49A10 GLY 63 HA3 0.10 -0.01 0.02 -0.51 4.01 3.61 1x49A10 ARG 64 H 0.03 0.16 0.07 -0.55 8.46 8.17 1x49A10 ARG 64 HA -0.04 0.10 0.36 -0.75 4.34 4.01 1x49A10 ARG 64 HB2 0.02 0.02 0.16 -0.04 1.90 2.05 1x49A10 ARG 64 HB3 0.04 -0.09 0.09 -0.04 1.80 1.80 1x49A10 ARG 64 HG2 -0.01 0.04 0.06 -0.04 1.67 1.72 1x49A10 ARG 64 HG3 0.01 0.01 0.02 -0.04 1.67 1.68 1x49A10 ARG 64 HD2 0.04 -0.06 -0.09 -0.04 3.22 3.07 1x49A10 ARG 64 HD3 0.03 0.04 -0.23 -0.04 3.22 3.02 1x49A10 SER 65 H 0.10 -0.05 -0.18 -0.55 8.46 7.79 1x49A10 SER 65 HA 0.54 0.35 0.98 -0.75 4.49 5.60 1x49A10 SER 65 HB2 0.14 0.05 0.14 -0.04 3.95 4.24 1x49A10 SER 65 HB3 0.12 0.10 -0.04 -0.04 3.93 4.07 1x49A10 LYS 66 H 0.08 0.24 0.15 -0.55 8.42 8.34 1x49A10 LYS 66 HA 0.17 0.16 0.32 -0.75 4.32 4.21 1x49A10 LYS 66 HB2 -0.13 -0.07 0.12 -0.04 1.87 1.76 1x49A10 LYS 66 HB3 -0.09 0.07 0.02 -0.04 1.79 1.74 1x49A10 LYS 66 HG2 -0.95 -0.02 0.13 -0.04 1.46 0.58 1x49A10 LYS 66 HG3 -0.32 0.04 0.07 -0.04 1.46 1.20 1x49A10 LYS 66 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1x49A10 LYS 66 HD3 0.14 0.02 0.02 -0.04 1.68 1.83 1x49A10 LYS 66 HE2 -1.83 -0.01 0.00 -0.04 2.99 1.11 1x49A10 LYS 66 HE3 -0.42 0.01 0.00 -0.04 2.99 2.53 1x49A10 GLN 67 H -0.06 0.08 -0.25 -0.55 8.47 7.69 1x49A10 GLN 67 HA -0.22 0.12 0.46 -0.75 4.36 3.96 1x49A10 GLN 67 HB2 -0.08 0.04 0.09 -0.04 2.15 2.16 1x49A10 GLN 67 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.95 1x49A10 GLN 67 HG2 -0.11 -0.01 0.05 -0.04 2.40 2.28 1x49A10 GLN 67 HG3 -0.06 0.07 0.02 -0.04 2.39 2.37 1x49A10 GLN 67 HE21 -0.03 0.04 0.04 -0.04 6.97 6.98 1x49A10 GLN 67 HE22 -0.01 -0.03 -0.08 -0.04 7.69 7.53 1x49A10 GLU 68 H -0.00 0.04 -0.14 -0.55 8.60 7.95 1x49A10 GLU 68 HA 0.01 0.04 0.34 -0.75 4.29 3.93 1x49A10 GLU 68 HB2 0.04 -0.01 0.14 -0.04 2.09 2.21 1x49A10 GLU 68 HB3 0.06 -0.07 -0.03 -0.04 1.99 1.91 1x49A10 GLU 68 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 1x49A10 GLU 68 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 1x49A10 ALA 69 H -0.01 0.55 -0.62 -0.55 8.40 7.78 1x49A10 ALA 69 HA 0.08 0.05 0.24 -0.75 4.34 3.96 1x49A10 ALA 69 HB3 0.21 0.08 -0.05 -0.04 1.41 1.61 1x49A10 ARG 70 H -0.34 0.43 -0.08 -0.55 8.46 7.93 1x49A10 ARG 70 HA -0.03 0.01 0.30 -0.75 4.34 3.87 1x49A10 ARG 70 HB2 -0.27 0.18 0.24 -0.04 1.90 2.01 1x49A10 ARG 70 HB3 -0.16 -0.08 -0.04 -0.04 1.80 1.48 1x49A10 ARG 70 HG2 -0.19 -0.04 0.01 -0.04 1.67 1.40 1x49A10 ARG 70 HG3 -0.83 0.13 0.05 -0.04 1.67 0.98 1x49A10 ARG 70 HD2 -0.34 -0.01 0.00 -0.04 3.22 2.83 1x49A10 ARG 70 HD3 -0.60 -0.05 -0.01 -0.04 3.22 2.51 1x49A10 ASN 71 H -0.03 0.47 -0.25 -0.55 8.53 8.17 1x49A10 ASN 71 HA 0.11 -0.09 0.42 -0.75 4.76 4.44 1x49A10 ASN 71 HB2 0.04 0.09 0.05 -0.04 2.88 3.02 1x49A10 ASN 71 HB3 0.08 0.15 0.09 -0.04 2.79 3.06 1x49A10 ASN 71 HD21 0.20 -0.15 0.05 -0.04 7.03 7.09 1x49A10 ASN 71 HD22 0.15 0.16 -0.03 -0.04 7.74 7.99 1x49A10 ALA 72 H 0.04 0.52 -0.08 -0.55 8.40 8.34 1x49A10 ALA 72 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 1x49A10 ALA 72 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1x49A10 ALA 73 H 0.05 0.67 -0.33 -0.55 8.40 8.25 1x49A10 ALA 73 HA 0.02 0.13 0.34 -0.75 4.34 4.08 1x49A10 ALA 73 HB3 0.11 0.06 -0.14 -0.04 1.41 1.40 1x49A10 ALA 74 H 0.01 0.43 -0.32 -0.55 8.40 7.98 1x49A10 ALA 74 HA -0.16 -0.00 0.41 -0.75 4.34 3.84 1x49A10 ALA 74 HB3 0.07 0.02 -0.00 -0.04 1.41 1.45 1x49A10 LYS 75 H -0.22 0.44 -0.33 -0.55 8.42 7.75 1x49A10 LYS 75 HA -1.28 -0.04 0.38 -0.75 4.32 2.62 1x49A10 LYS 75 HB2 -0.64 -0.08 0.13 -0.04 1.87 1.23 1x49A10 LYS 75 HB3 -0.25 0.34 0.22 -0.04 1.79 2.06 1x49A10 LYS 75 HG2 -0.21 0.04 -0.23 -0.04 1.46 1.02 1x49A10 LYS 75 HG3 -0.54 -0.06 0.02 -0.04 1.46 0.84 1x49A10 LYS 75 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 1x49A10 LYS 75 HD3 -0.06 0.03 0.05 -0.04 1.68 1.65 1x49A10 LYS 75 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.91 1x49A10 LYS 75 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1x49A10 LEU 76 H -0.14 0.38 -0.16 -0.55 8.37 7.90 1x49A10 LEU 76 HA -0.05 0.04 0.43 -0.75 4.35 4.01 1x49A10 LEU 76 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 1x49A10 LEU 76 HB3 0.03 -0.03 0.12 -0.04 1.64 1.72 1x49A10 LEU 76 HG -0.04 0.05 0.13 -0.04 1.64 1.74 1x49A10 LEU 76 HD13 0.02 -0.02 0.07 -0.04 0.93 0.96 1x49A10 LEU 76 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.82 1x49A10 ALA 77 H -0.14 0.27 -0.32 -0.55 8.40 7.66 1x49A10 ALA 77 HA 0.18 0.07 0.45 -0.75 4.34 4.28 1x49A10 ALA 77 HB3 -0.88 0.01 0.07 -0.04 1.41 0.56 1x49A10 VAL 78 H -0.18 0.76 0.07 -0.55 8.24 8.34 1x49A10 VAL 78 HA -0.13 -0.01 0.32 -0.75 4.13 3.55 1x49A10 VAL 78 HB -0.03 0.09 0.07 -0.04 2.12 2.21 1x49A10 VAL 78 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 1x49A10 VAL 78 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.90 1x49A10 ASP 79 H -0.07 0.38 -0.55 -0.55 8.40 7.60 1x49A10 ASP 79 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 1x49A10 ASP 79 HB2 -0.05 0.20 0.15 -0.04 2.71 2.98 1x49A10 ASP 79 HB3 -0.01 0.10 0.06 -0.04 2.70 2.82 1x49A10 ILE 80 H 0.05 0.43 -0.14 -0.55 8.25 8.04 1x49A10 ILE 80 HA 0.01 0.02 0.45 -0.75 4.18 3.92 1x49A10 ILE 80 HB 0.23 0.08 0.21 -0.04 1.89 2.37 1x49A10 ILE 80 HG12 0.00 -0.05 0.06 -0.04 1.49 1.45 1x49A10 ILE 80 HG13 0.07 0.15 0.16 -0.04 1.21 1.55 1x49A10 ILE 80 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1x49A10 ILE 80 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 1x49A10 LEU 81 H 0.01 0.53 -0.05 -0.55 8.37 8.31 1x49A10 LEU 81 HA -0.07 0.01 0.30 -0.75 4.35 3.83 1x49A10 LEU 81 HB2 -0.22 0.09 0.08 -0.04 1.64 1.55 1x49A10 LEU 81 HB3 -0.49 -0.00 -0.03 -0.04 1.64 1.08 1x49A10 LEU 81 HG -0.11 0.27 -0.10 -0.04 1.64 1.65 1x49A10 LEU 81 HD13 -0.49 -0.03 -0.12 -0.04 0.93 0.25 1x49A10 LEU 81 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.68 1x49A10 ASP 82 H -0.04 0.47 -0.25 -0.55 8.40 8.03 1x49A10 ASP 82 HA 0.01 0.01 0.32 -0.75 4.63 4.21 1x49A10 ASP 82 HB2 0.02 -0.04 0.10 -0.04 2.71 2.74 1x49A10 ASP 82 HB3 0.01 0.21 0.13 -0.04 2.70 3.01 1x49A10 ASN 83 H 0.00 0.35 -0.26 -0.55 8.53 8.08 1x49A10 ASN 83 HA 0.01 -0.01 0.39 -0.75 4.76 4.40 1x49A10 ASN 83 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 1x49A10 ASN 83 HB3 0.00 0.05 0.03 -0.04 2.79 2.84 1x49A10 ASN 83 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1x49A10 ASN 83 HD22 0.00 -0.05 0.00 -0.04 7.74 7.66 1x49A10 GLU 84 H -0.00 0.51 -0.19 -0.55 8.60 8.37 1x49A10 GLU 84 HA 0.01 -0.06 0.35 -0.75 4.29 3.84 1x49A10 GLU 84 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1x49A10 GLU 84 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 1x49A10 GLU 84 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1x49A10 GLU 84 HG3 0.01 -0.07 -0.03 -0.04 2.34 2.20 1x49A10 ASN 85 H 0.03 0.41 -0.72 -0.55 8.53 7.71 1x49A10 ASN 85 HA 0.06 0.11 0.88 -0.75 4.76 5.06 1x49A10 ASN 85 HB2 0.12 -0.05 -0.13 -0.04 2.88 2.78 1x49A10 ASN 85 HB3 0.10 -0.01 0.12 -0.04 2.79 2.96 1x49A10 ASN 85 HD21 0.08 0.01 -0.26 -0.04 7.03 6.82 1x49A10 ASN 85 HD22 0.08 -0.06 -0.10 -0.04 7.74 7.63 1x49A10 LYS 86 H 0.03 0.15 -0.06 -0.55 8.42 7.99 1x49A10 LYS 86 HA 0.03 -0.03 0.40 -0.75 4.32 3.97 1x49A10 LYS 86 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 1x49A10 LYS 86 HB3 0.02 -0.05 0.13 -0.04 1.79 1.85 1x49A10 LYS 86 HG2 0.02 0.23 -0.26 -0.04 1.46 1.41 1x49A10 LYS 86 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1x49A10 LYS 86 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1x49A10 LYS 86 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1x49A10 LYS 86 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 1x49A10 LYS 86 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 1x49A10 VAL 87 H 0.03 0.04 0.24 -0.55 8.24 7.99 1x49A10 VAL 87 HA 0.05 0.05 0.44 -0.75 4.13 3.92 1x49A10 VAL 87 HB 0.04 0.04 0.16 -0.04 2.12 2.32 1x49A10 VAL 87 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.88 1x49A10 VAL 87 HG23 0.05 0.03 0.03 -0.04 0.95 1.02 1x49A10 ASP 88 H 0.06 0.08 0.18 -0.55 8.40 8.18 1x49A10 ASP 88 HA 0.01 0.12 0.69 -0.75 4.63 4.70 1x49A10 ASP 88 HB2 0.07 0.03 0.10 -0.04 2.71 2.87 1x49A10 ASP 88 HB3 0.16 -0.02 0.01 -0.04 2.70 2.81 1x49A10 CYS 89 H -0.09 0.12 0.16 -0.55 8.50 8.14 1x49A10 CYS 89 HA -0.02 0.12 0.63 -0.75 4.58 4.56 1x49A10 CYS 89 HB2 -0.12 -0.01 0.12 -0.04 2.97 2.91 1x49A10 CYS 89 HB3 -0.07 -0.03 -0.00 -0.04 2.97 2.82 1x49A10 HIS 90 H 0.03 0.20 0.11 -0.55 8.41 8.21 1x49A10 HIS 90 HA 0.01 0.02 0.46 -0.75 4.63 4.36 1x49A10 HIS 90 HB2 0.01 0.00 -0.23 -0.04 3.26 3.00 1x49A10 HIS 90 HB3 0.01 0.01 -0.11 -0.04 3.20 3.07 1x49A10 HIS 90 HD2 0.01 -0.06 0.09 -0.04 6.97 6.96 1x49A10 HIS 90 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 1x49A10 THR 91 H 0.10 0.19 0.12 -0.55 8.28 8.14 1x49A10 THR 91 HA 0.05 0.17 0.94 -0.75 4.39 4.79 1x49A10 THR 91 HB 0.03 -0.03 -0.02 -0.04 4.32 4.26 1x49A10 THR 91 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 1x49A10 SER 92 H 0.03 0.13 0.13 -0.55 8.46 8.20 1x49A10 SER 92 HA 0.02 0.11 0.48 -0.75 4.49 4.34 1x49A10 SER 92 HB2 0.02 -0.04 0.20 -0.04 3.95 4.09 1x49A10 SER 92 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 1x49A10 GLY 93 H 0.02 0.09 0.04 -0.55 8.43 8.03 1x49A10 GLY 93 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 1x49A10 GLY 93 HA3 0.01 0.13 0.54 -0.51 4.01 4.18 1x49A10 PRO 94 HA 0.01 0.09 0.39 -0.51 4.44 4.42 1x49A10 PRO 94 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 1x49A10 PRO 94 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1x49A10 PRO 94 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1x49A10 PRO 94 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1x49A10 PRO 94 HD2 0.01 0.14 0.21 -0.04 3.68 3.99 1x49A10 PRO 94 HD3 0.01 0.13 0.13 -0.04 3.65 3.87 1x49A10 SER 95 H 0.01 -0.02 -0.50 -0.55 8.46 7.40 1x49A10 SER 95 HA 0.00 -0.08 0.33 -0.75 4.49 3.99 1x49A10 SER 95 HB2 0.01 -0.05 0.04 -0.04 3.95 3.90 1x49A10 SER 95 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 1x49A10 SER 96 H 0.00 -0.01 0.18 -0.55 8.46 8.09 1x49A10 SER 96 HA 0.00 0.17 0.53 -0.75 4.49 4.44 1x49A10 SER 96 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 1x49A10 SER 96 HB3 0.00 -0.08 0.14 -0.04 3.93 3.96 1x49A10 GLY 97 H 0.00 0.14 0.07 -0.55 8.43 8.10 1x49A10 GLY 97 HA2 0.00 0.27 0.73 -0.51 4.01 4.50 1x49A10 GLY 97 HA3 0.00 0.06 0.15 -0.51 4.01 3.72