============================================================================= 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 11.604 4.920 3.222 -99.200 -91.000 TYR 16 0.840 7.169 3.078 -1.032 -99.200 -91.000 TYR 23 0.840 -2.011 12.029 0.188 -99.200 -91.000 HIS 27 0.900 -2.754 16.005 0.021 -99.200 -91.000 TYR 33 0.840 -2.407 0.669 5.960 -99.200 -91.000 HIS 43 0.900 7.943 -23.720 0.586 -99.200 -91.000 PHE 47 1.000 1.314 -14.308 6.200 -99.200 -91.000 PHE 49 1.000 -2.135 -7.553 5.345 -99.200 -91.000 PHE 58 1.000 -4.497 3.754 -3.719 -99.200 -91.000 HIS 90 0.900 -3.743 8.519 -21.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x49A20 GLY 1 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 1x49A20 GLY 1 HA3 -0.00 -0.09 0.21 -0.51 4.01 3.62 1x49A20 SER 2 H -0.00 0.13 0.10 -0.55 8.46 8.14 1x49A20 SER 2 HA 0.00 0.18 0.94 -0.75 4.49 4.85 1x49A20 SER 2 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 1x49A20 SER 2 HB3 0.00 0.08 0.06 -0.04 3.93 4.03 1x49A20 SER 3 H 0.00 0.11 0.14 -0.55 8.46 8.16 1x49A20 SER 3 HA -0.00 0.08 0.54 -0.75 4.49 4.35 1x49A20 SER 3 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 1x49A20 SER 3 HB3 0.00 0.02 0.04 -0.04 3.93 3.96 1x49A20 GLY 4 H 0.00 0.05 0.17 -0.55 8.43 8.11 1x49A20 GLY 4 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1x49A20 GLY 4 HA3 0.01 0.20 0.80 -0.51 4.01 4.51 1x49A20 SER 5 H -0.00 -0.03 0.13 -0.55 8.46 8.01 1x49A20 SER 5 HA -0.01 0.07 0.37 -0.75 4.49 4.16 1x49A20 SER 5 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 1x49A20 SER 5 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.94 1x49A20 SER 6 H -0.01 0.16 0.19 -0.55 8.46 8.25 1x49A20 SER 6 HA 0.00 0.13 0.88 -0.75 4.49 4.75 1x49A20 SER 6 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1x49A20 SER 6 HB3 0.01 0.14 0.10 -0.04 3.93 4.15 1x49A20 GLY 7 H -0.01 0.25 0.02 -0.55 8.43 8.15 1x49A20 GLY 7 HA2 -0.03 0.04 0.54 -0.51 4.01 4.05 1x49A20 GLY 7 HA3 -0.03 0.06 0.32 -0.51 4.01 3.86 1x49A20 MET 8 H -0.00 0.18 0.11 -0.55 8.47 8.21 1x49A20 MET 8 HA -0.01 0.19 0.91 -0.75 4.52 4.86 1x49A20 MET 8 HB2 0.00 0.09 0.07 -0.04 2.15 2.27 1x49A20 MET 8 HB3 -0.00 0.01 -0.09 -0.04 2.03 1.91 1x49A20 MET 8 HG2 0.01 0.00 -0.21 -0.04 2.63 2.38 1x49A20 MET 8 HG3 0.00 0.06 -0.05 -0.04 2.56 2.54 1x49A20 MET 8 HE3 0.00 0.06 0.01 -0.04 2.10 2.14 1x49A20 ALA 9 H 0.00 0.20 0.06 -0.55 8.40 8.11 1x49A20 ALA 9 HA 0.01 0.22 0.86 -0.75 4.34 4.67 1x49A20 ALA 9 HB3 0.01 -0.07 -0.17 -0.04 1.41 1.13 1x49A20 SER 10 H 0.00 0.05 0.14 -0.55 8.46 8.11 1x49A20 SER 10 HA -0.00 0.26 0.78 -0.75 4.49 4.78 1x49A20 SER 10 HB2 0.00 0.03 0.03 -0.04 3.95 3.98 1x49A20 SER 10 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.92 1x49A20 ASP 11 H -0.00 -0.15 0.05 -0.55 8.40 7.75 1x49A20 ASP 11 HA -0.02 0.31 0.95 -0.75 4.63 5.11 1x49A20 ASP 11 HB2 -0.04 -0.13 0.16 -0.04 2.71 2.66 1x49A20 ASP 11 HB3 -0.08 0.06 0.02 -0.04 2.70 2.65 1x49A20 THR 12 H 0.01 0.07 0.15 -0.55 8.28 7.96 1x49A20 THR 12 HA 0.04 0.32 0.68 -0.75 4.39 4.68 1x49A20 THR 12 HB 0.14 -0.25 0.01 -0.04 4.32 4.18 1x49A20 THR 12 HG23 0.15 0.03 -0.06 -0.04 1.22 1.30 1x49A20 PRO 13 HA 0.00 0.03 0.30 -0.51 4.44 4.27 1x49A20 PRO 13 HB2 -0.02 0.08 0.03 -0.04 2.28 2.33 1x49A20 PRO 13 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1x49A20 PRO 13 HG2 0.00 0.07 -0.06 -0.04 2.03 2.00 1x49A20 PRO 13 HG3 -0.00 0.11 0.03 -0.04 2.03 2.13 1x49A20 PRO 13 HD2 0.03 0.14 0.14 -0.04 3.68 3.96 1x49A20 PRO 13 HD3 0.01 0.19 0.07 -0.04 3.65 3.88 1x49A20 GLY 14 H 0.05 -0.04 -0.87 -0.55 8.43 7.02 1x49A20 GLY 14 HA2 0.04 -0.01 0.24 -0.51 4.01 3.77 1x49A20 GLY 14 HA3 -0.00 0.18 0.45 -0.51 4.01 4.13 1x49A20 PHE 15 H 0.17 0.17 0.03 -0.55 8.34 8.17 1x49A20 PHE 15 HA -0.06 0.20 0.48 -0.75 4.62 4.49 1x49A20 PHE 15 HB2 -0.08 -0.01 0.10 -0.04 3.15 3.12 1x49A20 PHE 15 HB3 -0.19 -0.09 0.16 -0.04 3.06 2.90 1x49A20 PHE 15 HD2 -0.32 -0.03 -0.09 -0.04 7.28 6.80 1x49A20 PHE 15 HE2 -0.14 0.04 -0.05 -0.04 7.38 7.19 1x49A20 PHE 15 HZ -0.08 0.05 -0.03 -0.04 7.32 7.21 1x49A20 TYR 16 H 0.24 0.13 0.06 -0.55 8.29 8.16 1x49A20 TYR 16 HA 0.06 0.14 0.34 -0.75 4.56 4.35 1x49A20 TYR 16 HB2 0.08 -0.00 0.11 -0.04 3.06 3.20 1x49A20 TYR 16 HB3 0.04 0.05 -0.22 -0.04 2.98 2.81 1x49A20 TYR 16 HD2 0.07 -0.02 -0.01 -0.04 7.15 7.15 1x49A20 TYR 16 HE2 0.05 0.04 -0.01 -0.04 6.85 6.88 1x49A20 MET 17 H 0.16 0.03 -0.32 -0.55 8.47 7.79 1x49A20 MET 17 HA 0.14 0.06 0.27 -0.75 4.52 4.23 1x49A20 MET 17 HB2 0.01 0.03 -0.09 -0.04 2.15 2.06 1x49A20 MET 17 HB3 -0.01 0.07 -0.07 -0.04 2.03 1.98 1x49A20 MET 17 HG2 0.07 0.08 -0.14 -0.04 2.63 2.60 1x49A20 MET 17 HG3 0.09 -0.12 -0.11 -0.04 2.56 2.39 1x49A20 MET 17 HE3 -0.23 0.02 -0.03 -0.04 2.10 1.82 1x49A20 ASP 18 H -0.02 0.29 -0.60 -0.55 8.40 7.52 1x49A20 ASP 18 HA -0.02 0.01 0.42 -0.75 4.63 4.29 1x49A20 ASP 18 HB2 -0.18 0.25 0.20 -0.04 2.71 2.94 1x49A20 ASP 18 HB3 -0.13 -0.03 0.00 -0.04 2.70 2.50 1x49A20 LYS 19 H -0.05 0.36 -0.22 -0.55 8.42 7.96 1x49A20 LYS 19 HA -0.03 0.06 0.45 -0.75 4.32 4.05 1x49A20 LYS 19 HB2 0.08 0.09 0.15 -0.04 1.87 2.15 1x49A20 LYS 19 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 1x49A20 LYS 19 HG2 -0.20 -0.01 -0.03 -0.04 1.46 1.19 1x49A20 LYS 19 HG3 -0.24 0.02 -0.04 -0.04 1.46 1.17 1x49A20 LYS 19 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1x49A20 LYS 19 HD3 -0.10 -0.00 -0.04 -0.04 1.68 1.50 1x49A20 LYS 19 HE2 -0.04 -0.06 -0.09 -0.04 2.99 2.76 1x49A20 LYS 19 HE3 0.19 -0.03 -0.03 -0.04 2.99 3.07 1x49A20 LEU 20 H 0.05 0.43 -0.24 -0.55 8.37 8.07 1x49A20 LEU 20 HA 0.02 0.06 0.38 -0.75 4.35 4.07 1x49A20 LEU 20 HB2 0.09 0.21 0.18 -0.04 1.64 2.08 1x49A20 LEU 20 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.55 1x49A20 LEU 20 HG -0.01 0.03 -0.07 -0.04 1.64 1.56 1x49A20 LEU 20 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.79 1x49A20 LEU 20 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.57 1x49A20 ASN 21 H 0.07 0.45 -0.03 -0.55 8.53 8.48 1x49A20 ASN 21 HA 0.08 0.01 0.40 -0.75 4.76 4.49 1x49A20 ASN 21 HB2 0.03 0.13 0.15 -0.04 2.88 3.14 1x49A20 ASN 21 HB3 0.03 0.02 0.00 -0.04 2.79 2.80 1x49A20 ASN 21 HD21 0.03 0.01 0.02 -0.04 7.03 7.06 1x49A20 ASN 21 HD22 0.05 0.00 0.01 -0.04 7.74 7.76 1x49A20 LYS 22 H 0.04 0.40 -0.31 -0.55 8.42 8.00 1x49A20 LYS 22 HA 0.03 0.02 0.35 -0.75 4.32 3.96 1x49A20 LYS 22 HB2 0.04 0.15 0.10 -0.04 1.87 2.12 1x49A20 LYS 22 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 1x49A20 LYS 22 HG2 0.00 -0.03 0.05 -0.04 1.46 1.43 1x49A20 LYS 22 HG3 -0.00 0.04 0.09 -0.04 1.46 1.54 1x49A20 LYS 22 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1x49A20 LYS 22 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.60 1x49A20 LYS 22 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.81 1x49A20 LYS 22 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1x49A20 TYR 23 H 0.17 0.42 -0.72 -0.55 8.29 7.61 1x49A20 TYR 23 HA 0.11 0.11 0.79 -0.75 4.56 4.82 1x49A20 TYR 23 HB2 0.03 0.03 0.06 -0.04 3.06 3.13 1x49A20 TYR 23 HB3 -0.00 0.16 0.20 -0.04 2.98 3.30 1x49A20 TYR 23 HD2 -0.02 0.02 -0.16 -0.04 7.15 6.95 1x49A20 TYR 23 HE2 -0.35 0.01 -0.08 -0.04 6.85 6.39 1x49A20 ARG 24 H 0.14 0.47 0.14 -0.55 8.46 8.65 1x49A20 ARG 24 HA 0.03 -0.04 0.58 -0.75 4.34 4.16 1x49A20 ARG 24 HB2 0.06 0.05 0.06 -0.04 1.90 2.04 1x49A20 ARG 24 HB3 0.10 -0.01 0.06 -0.04 1.80 1.91 1x49A20 ARG 24 HG2 0.06 0.15 0.22 -0.04 1.67 2.05 1x49A20 ARG 24 HG3 0.03 0.05 -0.33 -0.04 1.67 1.39 1x49A20 ARG 24 HD2 0.05 -0.02 0.08 -0.04 3.22 3.29 1x49A20 ARG 24 HD3 0.07 -0.08 0.02 -0.04 3.22 3.20 1x49A20 GLN 25 H 0.03 0.58 -0.04 -0.55 8.47 8.49 1x49A20 GLN 25 HA -0.00 0.14 0.65 -0.75 4.36 4.39 1x49A20 GLN 25 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 1x49A20 GLN 25 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 1x49A20 GLN 25 HG2 0.02 0.08 0.01 -0.04 2.40 2.47 1x49A20 GLN 25 HG3 -0.00 0.09 -0.31 -0.04 2.39 2.12 1x49A20 GLN 25 HE21 -0.01 0.04 -0.09 -0.04 6.97 6.87 1x49A20 GLN 25 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.57 1x49A20 MET 26 H -0.03 0.03 -0.49 -0.55 8.47 7.42 1x49A20 MET 26 HA -0.06 0.13 0.65 -0.75 4.52 4.48 1x49A20 MET 26 HB2 -0.01 0.19 0.19 -0.04 2.15 2.48 1x49A20 MET 26 HB3 -0.03 -0.04 0.22 -0.04 2.03 2.14 1x49A20 MET 26 HG2 -0.18 0.01 -0.14 -0.04 2.63 2.28 1x49A20 MET 26 HG3 -0.06 -0.04 0.05 -0.04 2.56 2.47 1x49A20 MET 26 HE3 0.02 -0.00 0.02 -0.04 2.10 2.09 1x49A20 HIS 27 H -0.14 0.43 0.04 -0.55 8.41 8.19 1x49A20 HIS 27 HA -0.16 0.11 0.56 -0.75 4.63 4.38 1x49A20 HIS 27 HB2 -0.75 0.16 0.16 -0.04 3.26 2.79 1x49A20 HIS 27 HB3 -0.27 -0.03 -0.04 -0.04 3.20 2.82 1x49A20 HIS 27 HD2 -0.08 -0.00 0.00 -0.04 6.97 6.85 1x49A20 HIS 27 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.76 1x49A20 GLY 28 H -0.06 0.05 -0.32 -0.55 8.43 7.55 1x49A20 GLY 28 HA2 -0.02 0.10 0.28 -0.51 4.01 3.86 1x49A20 GLY 28 HA3 -0.02 0.12 0.66 -0.51 4.01 4.26 1x49A20 VAL 29 H -0.01 0.22 0.27 -0.55 8.24 8.17 1x49A20 VAL 29 HA 0.03 0.23 0.91 -0.75 4.13 4.54 1x49A20 VAL 29 HB 0.08 -0.17 0.09 -0.04 2.12 2.07 1x49A20 VAL 29 HG13 0.03 0.06 -0.21 -0.04 0.97 0.81 1x49A20 VAL 29 HG23 0.10 0.00 -0.10 -0.04 0.95 0.91 1x49A20 ALA 30 H 0.04 0.09 0.18 -0.55 8.40 8.16 1x49A20 ALA 30 HA 0.03 0.21 0.97 -0.75 4.34 4.79 1x49A20 ALA 30 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1x49A20 ILE 31 H 0.03 0.22 0.15 -0.55 8.25 8.09 1x49A20 ILE 31 HA -0.06 0.40 0.95 -0.75 4.18 4.72 1x49A20 ILE 31 HB 0.02 -0.00 0.05 -0.04 1.89 1.92 1x49A20 ILE 31 HG12 -0.01 -0.01 -0.19 -0.04 1.49 1.24 1x49A20 ILE 31 HG13 0.05 0.04 -0.11 -0.04 1.21 1.14 1x49A20 ILE 31 HG23 -0.35 -0.02 -0.17 -0.04 0.93 0.35 1x49A20 ILE 31 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 1x49A20 THR 32 H -0.13 0.40 0.36 -0.55 8.28 8.36 1x49A20 THR 32 HA 0.06 0.17 0.93 -0.75 4.39 4.80 1x49A20 THR 32 HB -0.01 0.01 0.08 -0.04 4.32 4.37 1x49A20 THR 32 HG23 0.04 -0.02 -0.22 -0.04 1.22 0.99 1x49A20 TYR 33 H 0.27 0.20 0.11 -0.55 8.29 8.32 1x49A20 TYR 33 HA 0.07 0.30 1.06 -0.75 4.56 5.23 1x49A20 TYR 33 HB2 0.09 -0.00 0.17 -0.04 3.06 3.28 1x49A20 TYR 33 HB3 0.18 0.02 -0.01 -0.04 2.98 3.14 1x49A20 TYR 33 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 1x49A20 TYR 33 HE2 -0.01 0.03 -0.11 -0.04 6.85 6.72 1x49A20 LYS 34 H 0.07 0.51 0.23 -0.55 8.42 8.68 1x49A20 LYS 34 HA 0.03 0.06 0.67 -0.75 4.32 4.33 1x49A20 LYS 34 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 1x49A20 LYS 34 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 1x49A20 LYS 34 HG2 -0.04 0.07 -0.17 -0.04 1.46 1.28 1x49A20 LYS 34 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1x49A20 LYS 34 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.58 1x49A20 LYS 34 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 1x49A20 LYS 34 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1x49A20 LYS 34 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1x49A20 GLU 35 H -0.07 0.13 0.20 -0.55 8.60 8.32 1x49A20 GLU 35 HA -1.11 0.07 0.71 -0.75 4.29 3.20 1x49A20 GLU 35 HB2 -0.15 -0.02 0.11 -0.04 2.09 1.99 1x49A20 GLU 35 HB3 -0.14 -0.04 0.18 -0.04 1.99 1.95 1x49A20 GLU 35 HG2 -0.63 0.13 0.07 -0.04 2.34 1.86 1x49A20 GLU 35 HG3 -0.10 -0.07 0.01 -0.04 2.34 2.14 1x49A20 LEU 36 H -0.70 0.41 0.36 -0.55 8.37 7.89 1x49A20 LEU 36 HA -0.12 0.12 0.84 -0.75 4.35 4.44 1x49A20 LEU 36 HB2 -0.09 0.13 -0.07 -0.04 1.64 1.57 1x49A20 LEU 36 HB3 -0.06 -0.12 0.07 -0.04 1.64 1.50 1x49A20 LEU 36 HG -0.13 0.02 -0.23 -0.04 1.64 1.26 1x49A20 LEU 36 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.70 1x49A20 LEU 36 HD23 -0.06 0.02 -0.31 -0.04 0.89 0.50 1x49A20 SER 37 H -0.04 0.05 0.12 -0.55 8.46 8.04 1x49A20 SER 37 HA 0.00 0.09 0.38 -0.75 4.49 4.21 1x49A20 SER 37 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 1x49A20 SER 37 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 1x49A20 THR 38 H 0.03 0.15 0.18 -0.55 8.28 8.09 1x49A20 THR 38 HA 0.04 0.23 1.08 -0.75 4.39 4.98 1x49A20 THR 38 HB 0.05 -0.03 0.07 -0.04 4.32 4.37 1x49A20 THR 38 HG23 -0.22 0.05 -0.31 -0.04 1.22 0.69 1x49A20 SER 39 H -0.05 0.53 0.31 -0.55 8.46 8.70 1x49A20 SER 39 HA -0.04 0.21 0.96 -0.75 4.49 4.86 1x49A20 SER 39 HB2 -0.03 -0.03 0.10 -0.04 3.95 3.95 1x49A20 SER 39 HB3 -0.02 -0.03 -0.12 -0.04 3.93 3.73 1x49A20 GLY 40 H -0.05 0.11 0.18 -0.55 8.43 8.13 1x49A20 GLY 40 HA2 -0.07 -0.05 0.35 -0.51 4.01 3.73 1x49A20 GLY 40 HA3 -0.11 0.23 1.02 -0.51 4.01 4.64 1x49A20 PRO 41 HA -0.12 0.07 0.44 -0.51 4.44 4.33 1x49A20 PRO 41 HB2 -0.86 -0.15 0.09 -0.04 2.28 1.31 1x49A20 PRO 41 HB3 -0.12 0.02 0.15 -0.04 2.02 2.03 1x49A20 PRO 41 HG2 -0.57 0.02 0.14 -0.04 2.03 1.58 1x49A20 PRO 41 HG3 -0.17 0.00 0.10 -0.04 2.03 1.93 1x49A20 PRO 41 HD2 -0.15 0.22 0.30 -0.04 3.68 4.01 1x49A20 PRO 41 HD3 -0.09 0.05 0.20 -0.04 3.65 3.77 1x49A20 PRO 42 HA -0.07 0.14 0.35 -0.51 4.44 4.36 1x49A20 PRO 42 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 1x49A20 PRO 42 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1x49A20 PRO 42 HG2 0.10 -0.06 0.13 -0.04 2.03 2.16 1x49A20 PRO 42 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1x49A20 PRO 42 HD2 -0.07 0.05 0.24 -0.04 3.68 3.86 1x49A20 PRO 42 HD3 -0.04 0.18 0.20 -0.04 3.65 3.94 1x49A20 HIS 43 H -0.14 0.07 -0.05 -0.55 8.41 7.74 1x49A20 HIS 43 HA -0.00 0.09 0.41 -0.75 4.63 4.37 1x49A20 HIS 43 HB2 -0.01 0.03 -0.00 -0.04 3.26 3.24 1x49A20 HIS 43 HB3 -0.01 -0.00 0.09 -0.04 3.20 3.24 1x49A20 HIS 43 HD2 -0.01 0.01 0.08 -0.04 6.97 7.01 1x49A20 HIS 43 HE1 -0.01 0.02 0.02 -0.04 7.75 7.73 1x49A20 ASP 44 H -0.95 -0.00 -0.27 -0.55 8.40 6.63 1x49A20 ASP 44 HA -0.05 0.16 0.87 -0.75 4.63 4.86 1x49A20 ASP 44 HB2 0.13 -0.01 -0.04 -0.04 2.71 2.75 1x49A20 ASP 44 HB3 -0.16 -0.06 0.09 -0.04 2.70 2.53 1x49A20 ARG 45 H -0.14 0.16 0.07 -0.55 8.46 8.00 1x49A20 ARG 45 HA -0.24 0.25 0.74 -0.75 4.34 4.34 1x49A20 ARG 45 HB2 -0.21 -0.04 0.11 -0.04 1.90 1.71 1x49A20 ARG 45 HB3 -0.50 -0.05 -0.11 -0.04 1.80 1.11 1x49A20 ARG 45 HG2 -0.11 0.14 -0.28 -0.04 1.67 1.39 1x49A20 ARG 45 HG3 -0.03 -0.06 -0.07 -0.04 1.67 1.47 1x49A20 ARG 45 HD2 -0.06 -0.10 -0.14 -0.04 3.22 2.88 1x49A20 ARG 45 HD3 -0.15 0.05 -0.20 -0.04 3.22 2.87 1x49A20 ARG 46 H -0.26 0.54 0.21 -0.55 8.46 8.40 1x49A20 ARG 46 HA -0.29 0.23 0.85 -0.75 4.34 4.38 1x49A20 ARG 46 HB2 -0.11 0.24 0.19 -0.04 1.90 2.18 1x49A20 ARG 46 HB3 -0.06 -0.13 -0.08 -0.04 1.80 1.49 1x49A20 ARG 46 HG2 -0.11 0.02 -0.26 -0.04 1.67 1.28 1x49A20 ARG 46 HG3 -0.06 -0.03 -0.08 -0.04 1.67 1.46 1x49A20 ARG 46 HD2 -0.02 -0.12 -0.28 -0.04 3.22 2.76 1x49A20 ARG 46 HD3 -0.06 0.12 -0.31 -0.04 3.22 2.93 1x49A20 PHE 47 H -0.21 0.44 0.14 -0.55 8.34 8.16 1x49A20 PHE 47 HA 0.09 0.14 0.77 -0.75 4.62 4.87 1x49A20 PHE 47 HB2 0.20 -0.10 -0.03 -0.04 3.15 3.18 1x49A20 PHE 47 HB3 0.30 0.09 0.03 -0.04 3.06 3.44 1x49A20 PHE 47 HD2 0.06 -0.04 -0.04 -0.04 7.28 7.22 1x49A20 PHE 47 HE2 0.03 -0.01 0.10 -0.04 7.38 7.46 1x49A20 PHE 47 HZ 0.02 0.00 0.05 -0.04 7.32 7.36 1x49A20 THR 48 H 0.17 0.46 0.27 -0.55 8.28 8.63 1x49A20 THR 48 HA 0.20 0.28 0.96 -0.75 4.39 5.08 1x49A20 THR 48 HB 0.03 -0.01 0.02 -0.04 4.32 4.31 1x49A20 THR 48 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.09 1x49A20 PHE 49 H 0.25 0.59 0.40 -0.55 8.34 9.02 1x49A20 PHE 49 HA 0.06 0.20 0.86 -0.75 4.62 4.99 1x49A20 PHE 49 HB2 0.08 -0.03 -0.26 -0.04 3.15 2.89 1x49A20 PHE 49 HB3 0.10 -0.03 -0.04 -0.04 3.06 3.05 1x49A20 PHE 49 HD2 0.10 -0.04 -0.53 -0.04 7.28 6.77 1x49A20 PHE 49 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 1x49A20 PHE 49 HZ -0.05 -0.02 0.01 -0.04 7.32 7.21 1x49A20 GLN 50 H 0.20 0.45 0.25 -0.55 8.47 8.82 1x49A20 GLN 50 HA 0.10 0.08 0.59 -0.75 4.36 4.37 1x49A20 GLN 50 HB2 0.07 0.18 0.06 -0.04 2.15 2.41 1x49A20 GLN 50 HB3 0.05 -0.05 -0.25 -0.04 2.02 1.73 1x49A20 GLN 50 HG2 0.02 0.01 0.00 -0.04 2.40 2.40 1x49A20 GLN 50 HG3 0.04 0.02 -0.39 -0.04 2.39 2.02 1x49A20 GLN 50 HE21 0.06 0.20 0.04 -0.04 6.97 7.23 1x49A20 GLN 50 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 1x49A20 VAL 51 H -0.01 0.20 0.08 -0.55 8.24 7.97 1x49A20 VAL 51 HA -0.27 0.32 1.07 -0.75 4.13 4.50 1x49A20 VAL 51 HB -0.39 0.01 -0.01 -0.04 2.12 1.69 1x49A20 VAL 51 HG13 -0.53 -0.01 -0.13 -0.04 0.97 0.25 1x49A20 VAL 51 HG23 -0.28 -0.00 -0.22 -0.04 0.95 0.40 1x49A20 LEU 52 H -0.21 0.36 0.33 -0.55 8.37 8.30 1x49A20 LEU 52 HA 0.15 0.45 1.12 -0.75 4.35 5.31 1x49A20 LEU 52 HB2 -0.02 -0.07 0.20 -0.04 1.64 1.72 1x49A20 LEU 52 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 1x49A20 LEU 52 HG 0.06 0.11 -0.08 -0.04 1.64 1.69 1x49A20 LEU 52 HD13 0.00 0.03 -0.20 -0.04 0.93 0.72 1x49A20 LEU 52 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.69 1x49A20 ILE 53 H 0.27 0.38 0.17 -0.55 8.25 8.52 1x49A20 ILE 53 HA 0.03 0.26 0.98 -0.75 4.18 4.69 1x49A20 ILE 53 HB 0.24 0.06 0.03 -0.04 1.89 2.18 1x49A20 ILE 53 HG12 -0.13 0.00 -0.16 -0.04 1.49 1.17 1x49A20 ILE 53 HG13 -0.27 -0.15 -0.38 -0.04 1.21 0.38 1x49A20 ILE 53 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.87 1x49A20 ILE 53 HD13 -0.69 0.02 -0.11 -0.04 0.88 0.06 1x49A20 ASP 54 H 0.06 0.23 0.17 -0.55 8.40 8.31 1x49A20 ASP 54 HA 0.05 0.02 0.36 -0.75 4.63 4.30 1x49A20 ASP 54 HB2 0.09 -0.06 -0.16 -0.04 2.71 2.53 1x49A20 ASP 54 HB3 0.06 0.16 0.11 -0.04 2.70 2.99 1x49A20 GLU 55 H 0.04 0.10 -0.29 -0.55 8.60 7.90 1x49A20 GLU 55 HA 0.02 -0.01 0.17 -0.75 4.29 3.71 1x49A20 GLU 55 HB2 0.01 0.29 0.07 -0.04 2.09 2.43 1x49A20 GLU 55 HB3 0.01 -0.03 0.17 -0.04 1.99 2.09 1x49A20 GLU 55 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.26 1x49A20 GLU 55 HG3 0.02 -0.09 -0.31 -0.04 2.34 1.92 1x49A20 LYS 56 H 0.08 0.05 -0.50 -0.55 8.42 7.49 1x49A20 LYS 56 HA -0.03 0.18 0.89 -0.75 4.32 4.61 1x49A20 LYS 56 HB2 0.00 0.12 -0.05 -0.04 1.87 1.89 1x49A20 LYS 56 HB3 0.12 -0.11 0.10 -0.04 1.79 1.86 1x49A20 LYS 56 HG2 -0.34 0.02 -0.22 -0.04 1.46 0.88 1x49A20 LYS 56 HG3 -0.16 0.03 0.01 -0.04 1.46 1.31 1x49A20 LYS 56 HD2 -0.55 -0.09 -0.08 -0.04 1.69 0.93 1x49A20 LYS 56 HD3 -0.54 0.01 -0.06 -0.04 1.68 1.04 1x49A20 LYS 56 HE2 -0.05 0.07 -0.04 -0.04 2.99 2.93 1x49A20 LYS 56 HE3 -0.07 -0.05 -0.06 -0.04 2.99 2.78 1x49A20 GLU 57 H -0.06 0.20 0.10 -0.55 8.60 8.30 1x49A20 GLU 57 HA 0.06 0.09 0.75 -0.75 4.29 4.43 1x49A20 GLU 57 HB2 -0.04 -0.01 0.17 -0.04 2.09 2.17 1x49A20 GLU 57 HB3 -0.02 0.04 0.00 -0.04 1.99 1.98 1x49A20 GLU 57 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1x49A20 GLU 57 HG3 -0.00 -0.00 -0.09 -0.04 2.34 2.20 1x49A20 PHE 58 H 0.25 0.37 0.30 -0.55 8.34 8.71 1x49A20 PHE 58 HA -0.04 0.15 0.65 -0.75 4.62 4.63 1x49A20 PHE 58 HB2 -0.06 0.20 0.20 -0.04 3.15 3.46 1x49A20 PHE 58 HB3 -0.05 0.05 0.02 -0.04 3.06 3.04 1x49A20 PHE 58 HD2 -0.07 0.12 -0.04 -0.04 7.28 7.26 1x49A20 PHE 58 HE2 -0.08 0.03 0.06 -0.04 7.38 7.36 1x49A20 PHE 58 HZ -0.10 0.01 -0.04 -0.04 7.32 7.15 1x49A20 PRO 59 HA 0.03 0.01 0.48 -0.51 4.44 4.44 1x49A20 PRO 59 HB2 0.03 0.10 0.14 -0.04 2.28 2.50 1x49A20 PRO 59 HB3 0.00 0.01 0.13 -0.04 2.02 2.13 1x49A20 PRO 59 HG2 0.08 -0.02 0.16 -0.04 2.03 2.21 1x49A20 PRO 59 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 1x49A20 PRO 59 HD2 0.28 0.03 0.16 -0.04 3.68 4.11 1x49A20 PRO 59 HD3 -0.05 0.18 0.21 -0.04 3.65 3.94 1x49A20 GLU 60 H 0.04 0.10 0.26 -0.55 8.60 8.45 1x49A20 GLU 60 HA 0.07 0.04 0.57 -0.75 4.29 4.22 1x49A20 GLU 60 HB2 0.06 0.06 0.08 -0.04 2.09 2.25 1x49A20 GLU 60 HB3 0.04 -0.03 0.05 -0.04 1.99 2.01 1x49A20 GLU 60 HG2 0.03 -0.00 -0.33 -0.04 2.34 2.00 1x49A20 GLU 60 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.19 1x49A20 ALA 61 H 0.10 0.56 0.45 -0.55 8.40 8.96 1x49A20 ALA 61 HA 0.05 0.11 0.64 -0.75 4.34 4.37 1x49A20 ALA 61 HB3 0.05 0.03 -0.07 -0.04 1.41 1.38 1x49A20 LYS 62 H 0.05 0.14 0.15 -0.55 8.42 8.21 1x49A20 LYS 62 HA 0.10 0.24 0.74 -0.75 4.32 4.64 1x49A20 LYS 62 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 1x49A20 LYS 62 HB3 0.02 -0.00 -0.08 -0.04 1.79 1.69 1x49A20 LYS 62 HG2 0.02 0.07 -0.16 -0.04 1.46 1.35 1x49A20 LYS 62 HG3 0.03 -0.05 -0.19 -0.04 1.46 1.21 1x49A20 LYS 62 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1x49A20 LYS 62 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 1x49A20 LYS 62 HE2 0.00 0.01 -0.10 -0.04 2.99 2.87 1x49A20 LYS 62 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 1x49A20 GLY 63 H 0.08 0.35 0.03 -0.55 8.43 8.34 1x49A20 GLY 63 HA2 0.05 0.04 0.48 -0.51 4.01 4.06 1x49A20 GLY 63 HA3 0.07 0.01 0.02 -0.51 4.01 3.60 1x49A20 ARG 64 H 0.04 0.14 0.08 -0.55 8.46 8.16 1x49A20 ARG 64 HA -0.00 0.11 0.38 -0.75 4.34 4.07 1x49A20 ARG 64 HB2 0.03 0.02 0.16 -0.04 1.90 2.07 1x49A20 ARG 64 HB3 0.05 -0.15 0.17 -0.04 1.80 1.83 1x49A20 ARG 64 HG2 0.06 0.04 -0.15 -0.04 1.67 1.58 1x49A20 ARG 64 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 1x49A20 ARG 64 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 1x49A20 ARG 64 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 1x49A20 SER 65 H 0.09 -0.04 -0.08 -0.55 8.46 7.89 1x49A20 SER 65 HA 0.51 0.36 1.02 -0.75 4.49 5.62 1x49A20 SER 65 HB2 0.06 -0.09 0.08 -0.04 3.95 3.96 1x49A20 SER 65 HB3 0.04 -0.03 0.10 -0.04 3.93 4.00 1x49A20 LYS 66 H -0.13 0.27 0.18 -0.55 8.42 8.18 1x49A20 LYS 66 HA -0.17 0.15 0.32 -0.75 4.32 3.87 1x49A20 LYS 66 HB2 -0.24 -0.01 0.20 -0.04 1.87 1.78 1x49A20 LYS 66 HB3 -0.32 0.04 -0.02 -0.04 1.79 1.46 1x49A20 LYS 66 HG2 -0.11 0.05 0.06 -0.04 1.46 1.42 1x49A20 LYS 66 HG3 0.21 0.04 0.05 -0.04 1.46 1.73 1x49A20 LYS 66 HD2 -0.77 0.08 0.04 -0.04 1.69 1.01 1x49A20 LYS 66 HD3 -1.03 -0.13 0.15 -0.04 1.68 0.63 1x49A20 LYS 66 HE2 -0.41 0.03 0.06 -0.04 2.99 2.63 1x49A20 LYS 66 HE3 -1.33 0.06 0.06 -0.04 2.99 1.74 1x49A20 GLN 67 H -0.13 0.13 -0.22 -0.55 8.47 7.71 1x49A20 GLN 67 HA -0.20 0.10 0.41 -0.75 4.36 3.92 1x49A20 GLN 67 HB2 -0.06 -0.06 0.05 -0.04 2.15 2.04 1x49A20 GLN 67 HB3 -0.06 0.07 -0.08 -0.04 2.02 1.91 1x49A20 GLN 67 HG2 -0.12 -0.02 0.05 -0.04 2.40 2.27 1x49A20 GLN 67 HG3 -0.07 0.04 0.04 -0.04 2.39 2.36 1x49A20 GLN 67 HE21 -0.07 0.02 0.02 -0.04 6.97 6.89 1x49A20 GLN 67 HE22 -0.09 0.01 0.02 -0.04 7.69 7.59 1x49A20 GLU 68 H -0.03 0.07 -0.21 -0.55 8.60 7.89 1x49A20 GLU 68 HA 0.00 0.02 0.38 -0.75 4.29 3.94 1x49A20 GLU 68 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 1x49A20 GLU 68 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.93 1x49A20 GLU 68 HG2 0.03 -0.04 0.10 -0.04 2.34 2.38 1x49A20 GLU 68 HG3 0.03 0.02 0.14 -0.04 2.34 2.49 1x49A20 ALA 69 H -0.04 0.64 -0.41 -0.55 8.40 8.04 1x49A20 ALA 69 HA 0.06 0.08 0.23 -0.75 4.34 3.95 1x49A20 ALA 69 HB3 0.09 0.06 -0.07 -0.04 1.41 1.45 1x49A20 ARG 70 H -0.27 0.62 -0.05 -0.55 8.46 8.20 1x49A20 ARG 70 HA 0.01 0.01 0.28 -0.75 4.34 3.89 1x49A20 ARG 70 HB2 -0.23 0.15 0.20 -0.04 1.90 1.99 1x49A20 ARG 70 HB3 -0.15 -0.08 -0.05 -0.04 1.80 1.48 1x49A20 ARG 70 HG2 -0.17 -0.04 -0.02 -0.04 1.67 1.40 1x49A20 ARG 70 HG3 -0.72 0.12 -0.02 -0.04 1.67 1.01 1x49A20 ARG 70 HD2 -0.32 -0.00 -0.03 -0.04 3.22 2.83 1x49A20 ARG 70 HD3 -0.55 -0.05 -0.04 -0.04 3.22 2.55 1x49A20 ASN 71 H -0.02 0.49 -0.29 -0.55 8.53 8.17 1x49A20 ASN 71 HA 0.11 -0.11 0.38 -0.75 4.76 4.38 1x49A20 ASN 71 HB2 0.05 0.13 0.06 -0.04 2.88 3.08 1x49A20 ASN 71 HB3 0.08 0.16 0.08 -0.04 2.79 3.07 1x49A20 ASN 71 HD21 0.28 0.18 -0.37 -0.04 7.03 7.08 1x49A20 ASN 71 HD22 0.38 -0.13 0.04 -0.04 7.74 7.99 1x49A20 ALA 72 H 0.05 0.43 -0.18 -0.55 8.40 8.15 1x49A20 ALA 72 HA 0.05 -0.02 0.42 -0.75 4.34 4.03 1x49A20 ALA 72 HB3 0.05 0.05 0.13 -0.04 1.41 1.59 1x49A20 ALA 73 H 0.06 0.71 -0.16 -0.55 8.40 8.47 1x49A20 ALA 73 HA 0.03 0.15 0.29 -0.75 4.34 4.06 1x49A20 ALA 73 HB3 0.12 0.02 -0.11 -0.04 1.41 1.40 1x49A20 ALA 74 H 0.04 0.44 -0.42 -0.55 8.40 7.91 1x49A20 ALA 74 HA -0.13 0.01 0.41 -0.75 4.34 3.87 1x49A20 ALA 74 HB3 0.09 0.01 -0.02 -0.04 1.41 1.44 1x49A20 LYS 75 H -0.16 0.46 -0.28 -0.55 8.42 7.89 1x49A20 LYS 75 HA -1.58 -0.06 0.39 -0.75 4.32 2.31 1x49A20 LYS 75 HB2 -0.30 -0.07 0.16 -0.04 1.87 1.61 1x49A20 LYS 75 HB3 -0.19 0.28 0.23 -0.04 1.79 2.08 1x49A20 LYS 75 HG2 -0.23 0.04 -0.21 -0.04 1.46 1.01 1x49A20 LYS 75 HG3 -0.56 -0.07 0.03 -0.04 1.46 0.82 1x49A20 LYS 75 HD2 0.15 -0.07 0.02 -0.04 1.69 1.75 1x49A20 LYS 75 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1x49A20 LYS 75 HE2 0.11 -0.02 -0.01 -0.04 2.99 3.02 1x49A20 LYS 75 HE3 0.06 -0.01 -0.00 -0.04 2.99 2.99 1x49A20 LEU 76 H -0.14 0.41 -0.15 -0.55 8.37 7.94 1x49A20 LEU 76 HA -0.07 0.03 0.42 -0.75 4.35 3.98 1x49A20 LEU 76 HB2 0.03 0.14 0.11 -0.04 1.64 1.88 1x49A20 LEU 76 HB3 0.03 -0.03 0.11 -0.04 1.64 1.71 1x49A20 LEU 76 HG -0.03 0.05 0.10 -0.04 1.64 1.72 1x49A20 LEU 76 HD13 0.02 -0.00 0.07 -0.04 0.93 0.97 1x49A20 LEU 76 HD23 -0.02 -0.04 0.02 -0.04 0.89 0.81 1x49A20 ALA 77 H -0.15 0.26 -0.35 -0.55 8.40 7.62 1x49A20 ALA 77 HA 0.14 0.08 0.48 -0.75 4.34 4.28 1x49A20 ALA 77 HB3 -0.79 0.01 0.09 -0.04 1.41 0.68 1x49A20 VAL 78 H -0.23 0.73 0.09 -0.55 8.24 8.28 1x49A20 VAL 78 HA -0.18 -0.02 0.31 -0.75 4.13 3.49 1x49A20 VAL 78 HB -0.12 0.06 0.06 -0.04 2.12 2.08 1x49A20 VAL 78 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.92 1x49A20 VAL 78 HG23 -0.02 -0.03 -0.05 -0.04 0.95 0.81 1x49A20 ASP 79 H -0.14 0.44 -0.46 -0.55 8.40 7.70 1x49A20 ASP 79 HA 0.00 -0.02 0.34 -0.75 4.63 4.20 1x49A20 ASP 79 HB2 -0.06 0.16 0.14 -0.04 2.71 2.92 1x49A20 ASP 79 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 1x49A20 ILE 80 H 0.02 0.43 -0.20 -0.55 8.25 7.95 1x49A20 ILE 80 HA 0.01 0.01 0.46 -0.75 4.18 3.90 1x49A20 ILE 80 HB 0.23 0.10 0.25 -0.04 1.89 2.43 1x49A20 ILE 80 HG12 -0.00 -0.06 0.07 -0.04 1.49 1.46 1x49A20 ILE 80 HG13 0.05 0.16 0.17 -0.04 1.21 1.56 1x49A20 ILE 80 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 1x49A20 ILE 80 HD13 0.04 -0.01 0.04 -0.04 0.88 0.91 1x49A20 LEU 81 H -0.01 0.51 0.00 -0.55 8.37 8.33 1x49A20 LEU 81 HA -0.07 -0.00 0.33 -0.75 4.35 3.85 1x49A20 LEU 81 HB2 -0.26 0.09 0.10 -0.04 1.64 1.53 1x49A20 LEU 81 HB3 -0.54 -0.00 -0.01 -0.04 1.64 1.05 1x49A20 LEU 81 HG -0.20 0.22 -0.12 -0.04 1.64 1.51 1x49A20 LEU 81 HD13 -0.74 -0.03 -0.09 -0.04 0.93 0.03 1x49A20 LEU 81 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1x49A20 ASP 82 H -0.05 0.48 -0.27 -0.55 8.40 8.01 1x49A20 ASP 82 HA 0.02 -0.04 0.31 -0.75 4.63 4.16 1x49A20 ASP 82 HB2 0.02 -0.04 0.09 -0.04 2.71 2.74 1x49A20 ASP 82 HB3 0.01 0.26 0.10 -0.04 2.70 3.03 1x49A20 ASN 83 H 0.00 0.47 -0.29 -0.55 8.53 8.17 1x49A20 ASN 83 HA 0.02 0.07 0.72 -0.75 4.76 4.81 1x49A20 ASN 83 HB2 0.00 -0.04 0.12 -0.04 2.88 2.92 1x49A20 ASN 83 HB3 0.01 -0.14 0.12 -0.04 2.79 2.74 1x49A20 ASN 83 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1x49A20 ASN 83 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1x49A20 GLU 84 H -0.00 0.53 0.07 -0.55 8.60 8.65 1x49A20 GLU 84 HA 0.00 -0.07 0.25 -0.75 4.29 3.72 1x49A20 GLU 84 HB2 0.03 0.09 -0.40 -0.04 2.09 1.77 1x49A20 GLU 84 HB3 0.03 -0.06 0.20 -0.04 1.99 2.11 1x49A20 GLU 84 HG2 0.02 -0.12 0.06 -0.04 2.34 2.25 1x49A20 GLU 84 HG3 0.03 0.21 -0.04 -0.04 2.34 2.50 1x49A20 ASN 85 H -0.01 0.06 -0.30 -0.55 8.53 7.73 1x49A20 ASN 85 HA -0.02 0.00 0.28 -0.75 4.76 4.27 1x49A20 ASN 85 HB2 -0.02 0.06 -0.30 -0.04 2.88 2.58 1x49A20 ASN 85 HB3 -0.03 0.01 0.22 -0.04 2.79 2.95 1x49A20 ASN 85 HD21 -0.06 0.02 -0.09 -0.04 7.03 6.85 1x49A20 ASN 85 HD22 -0.10 -0.02 -0.02 -0.04 7.74 7.56 1x49A20 LYS 86 H 0.01 0.07 -0.21 -0.55 8.42 7.73 1x49A20 LYS 86 HA 0.01 0.18 0.51 -0.75 4.32 4.27 1x49A20 LYS 86 HB2 0.02 -0.02 0.18 -0.04 1.87 2.01 1x49A20 LYS 86 HB3 0.02 -0.26 0.21 -0.04 1.79 1.73 1x49A20 LYS 86 HG2 0.03 0.19 0.02 -0.04 1.46 1.66 1x49A20 LYS 86 HG3 0.03 0.02 0.10 -0.04 1.46 1.57 1x49A20 LYS 86 HD2 0.02 -0.13 0.09 -0.04 1.69 1.63 1x49A20 LYS 86 HD3 0.02 0.03 0.07 -0.04 1.68 1.76 1x49A20 LYS 86 HE2 0.03 -0.04 0.03 -0.04 2.99 2.96 1x49A20 LYS 86 HE3 0.04 0.08 0.01 -0.04 2.99 3.08 1x49A20 VAL 87 H 0.02 0.16 0.15 -0.55 8.24 8.02 1x49A20 VAL 87 HA 0.03 0.23 0.57 -0.75 4.13 4.21 1x49A20 VAL 87 HB 0.03 0.01 0.15 -0.04 2.12 2.26 1x49A20 VAL 87 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 1x49A20 VAL 87 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.90 1x49A20 ASP 88 H 0.02 -0.01 -0.42 -0.55 8.40 7.45 1x49A20 ASP 88 HA 0.03 0.16 0.65 -0.75 4.63 4.71 1x49A20 ASP 88 HB2 0.02 0.02 -0.03 -0.04 2.71 2.68 1x49A20 ASP 88 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 1x49A20 CYS 89 H 0.03 0.06 -0.16 -0.55 8.50 7.89 1x49A20 CYS 89 HA 0.04 0.14 0.81 -0.75 4.58 4.82 1x49A20 CYS 89 HB2 0.02 -0.03 -0.01 -0.04 2.97 2.91 1x49A20 CYS 89 HB3 0.01 0.00 0.06 -0.04 2.97 3.00 1x49A20 HIS 90 H 0.11 0.19 0.07 -0.55 8.41 8.22 1x49A20 HIS 90 HA -0.00 0.21 0.87 -0.75 4.63 4.95 1x49A20 HIS 90 HB2 -0.00 0.06 -0.10 -0.04 3.26 3.18 1x49A20 HIS 90 HB3 -0.00 -0.03 0.13 -0.04 3.20 3.25 1x49A20 HIS 90 HD2 -0.00 -0.04 -0.21 -0.04 6.97 6.66 1x49A20 HIS 90 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 1x49A20 THR 91 H -0.25 0.34 0.08 -0.55 8.28 7.91 1x49A20 THR 91 HA -0.05 0.04 0.56 -0.75 4.39 4.19 1x49A20 THR 91 HB -0.03 0.04 0.00 -0.04 4.32 4.28 1x49A20 THR 91 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1x49A20 SER 92 H -0.05 0.09 0.11 -0.55 8.46 8.06 1x49A20 SER 92 HA -0.09 0.01 0.41 -0.75 4.49 4.06 1x49A20 SER 92 HB2 -0.04 0.06 0.03 -0.04 3.95 3.97 1x49A20 SER 92 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 1x49A20 GLY 93 H -0.08 0.10 0.20 -0.55 8.43 8.11 1x49A20 GLY 93 HA2 -0.07 0.18 0.82 -0.51 4.01 4.43 1x49A20 GLY 93 HA3 -0.08 0.08 0.31 -0.51 4.01 3.80 1x49A20 PRO 94 HA -0.06 0.03 0.49 -0.51 4.44 4.40 1x49A20 PRO 94 HB2 -0.08 0.02 0.09 -0.04 2.28 2.26 1x49A20 PRO 94 HB3 -0.09 0.04 0.13 -0.04 2.02 2.05 1x49A20 PRO 94 HG2 -0.11 0.03 0.17 -0.04 2.03 2.08 1x49A20 PRO 94 HG3 -0.17 0.06 0.11 -0.04 2.03 1.99 1x49A20 PRO 94 HD2 -0.10 0.11 0.20 -0.04 3.68 3.85 1x49A20 PRO 94 HD3 -0.11 0.13 0.19 -0.04 3.65 3.82 1x49A20 SER 95 H -0.04 0.19 0.31 -0.55 8.46 8.37 1x49A20 SER 95 HA -0.04 0.19 0.92 -0.75 4.49 4.81 1x49A20 SER 95 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 1x49A20 SER 95 HB3 -0.03 0.05 0.07 -0.04 3.93 3.99 1x49A20 SER 96 H -0.02 0.14 0.17 -0.55 8.46 8.20 1x49A20 SER 96 HA -0.02 0.17 0.82 -0.75 4.49 4.70 1x49A20 SER 96 HB2 -0.02 0.02 0.09 -0.04 3.95 4.00 1x49A20 SER 96 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 1x49A20 GLY 97 H -0.01 0.15 0.07 -0.55 8.43 8.10 1x49A20 GLY 97 HA2 -0.01 0.25 0.71 -0.51 4.01 4.45 1x49A20 GLY 97 HA3 -0.01 0.06 0.14 -0.51 4.01 3.70