============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 20 1.000 5.652 3.944 4.069 -99.200 -91.000 TRP 32 1.040 9.453 -3.559 7.952 -99.200 -91.000 TRP6 32 1.020 10.798 -1.770 8.810 -99.200 -91.000 HIS 43 0.900 -6.500 -8.707 1.012 -99.200 -91.000 PHE 45 1.000 -0.687 -2.040 2.467 -99.200 -91.000 HIS 46 0.900 -3.743 0.280 -4.095 -99.200 -91.000 HIS 48 0.900 -6.713 4.929 -1.265 -99.200 -91.000 HIS 63 0.900 -4.531 2.979 -5.883 -99.200 -91.000 PHE 64 1.000 0.706 12.384 -3.491 -99.200 -91.000 HIS 71 0.900 -4.328 0.908 -9.648 -99.200 -91.000 HIS 80 0.900 -3.296 5.697 -9.240 -99.200 -91.000 HIS 110 0.900 6.227 12.717 -5.304 -99.200 -91.000 HIS 120 0.900 -8.227 -0.511 -2.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba9A20 ALA 1 HA 0.06 -0.11 0.17 -0.75 4.34 3.71 1ba9A20 ALA 1 HB3 0.04 -0.02 0.04 -0.04 1.41 1.42 1ba9A20 THR 2 H 0.06 -0.01 -0.00 -0.55 8.28 7.78 1ba9A20 THR 2 HA 0.03 0.27 0.71 -0.75 4.39 4.64 1ba9A20 THR 2 HB 0.04 -0.10 0.14 -0.04 4.32 4.36 1ba9A20 THR 2 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 1ba9A20 LYS 3 H 0.06 0.21 -0.07 -0.55 8.42 8.06 1ba9A20 LYS 3 HA 0.09 0.23 0.91 -0.75 4.32 4.79 1ba9A20 LYS 3 HB2 0.10 0.09 -0.20 -0.04 1.87 1.82 1ba9A20 LYS 3 HB3 0.15 -0.16 0.05 -0.04 1.79 1.80 1ba9A20 LYS 3 HG2 0.15 0.01 -0.04 -0.04 1.46 1.53 1ba9A20 LYS 3 HG3 0.06 -0.07 -0.06 -0.04 1.46 1.34 1ba9A20 LYS 3 HD2 -0.09 0.25 -0.19 -0.04 1.69 1.62 1ba9A20 LYS 3 HD3 0.07 -0.01 -0.11 -0.04 1.68 1.59 1ba9A20 LYS 3 HE2 0.01 -0.13 -0.12 -0.04 2.99 2.71 1ba9A20 LYS 3 HE3 -0.06 0.05 -0.08 -0.04 2.99 2.86 1ba9A20 ALA 4 H 0.09 0.65 0.33 -0.55 8.40 8.92 1ba9A20 ALA 4 HA 0.01 0.08 0.92 -0.75 4.34 4.59 1ba9A20 ALA 4 HB3 0.01 0.00 -0.08 -0.04 1.41 1.31 1ba9A20 VAL 5 H -0.00 0.90 0.35 -0.55 8.24 8.94 1ba9A20 VAL 5 HA -0.09 0.27 0.84 -0.75 4.13 4.40 1ba9A20 VAL 5 HB -0.07 -0.05 -0.05 -0.04 2.12 1.91 1ba9A20 VAL 5 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1ba9A20 VAL 5 HG23 -0.07 0.02 -0.06 -0.04 0.95 0.80 1ba9A20 ALA 6 H -0.04 0.63 0.05 -0.55 8.40 8.50 1ba9A20 ALA 6 HA 0.01 0.28 0.60 -0.75 4.34 4.48 1ba9A20 ALA 6 HB3 0.10 -0.02 -0.20 -0.04 1.41 1.24 1ba9A20 VAL 7 H -0.00 0.23 0.06 -0.55 8.24 7.98 1ba9A20 VAL 7 HA -0.01 0.16 0.80 -0.75 4.13 4.33 1ba9A20 VAL 7 HB -0.01 0.07 0.05 -0.04 2.12 2.19 1ba9A20 VAL 7 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 1ba9A20 VAL 7 HG23 -0.01 0.00 0.12 -0.04 0.95 1.03 1ba9A20 LEU 8 H 0.02 0.78 0.36 -0.55 8.37 8.98 1ba9A20 LEU 8 HA 0.00 0.12 0.41 -0.75 4.35 4.13 1ba9A20 LEU 8 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 1ba9A20 LEU 8 HB3 -0.02 -0.02 -0.26 -0.04 1.64 1.31 1ba9A20 LEU 8 HG 0.01 0.01 -0.35 -0.04 1.64 1.27 1ba9A20 LEU 8 HD13 0.17 0.01 -0.21 -0.04 0.93 0.86 1ba9A20 LEU 8 HD23 -0.01 -0.03 -0.29 -0.04 0.89 0.52 1ba9A20 LYS 9 H -0.03 0.60 0.36 -0.55 8.42 8.80 1ba9A20 LYS 9 HA -0.02 0.24 0.68 -0.75 4.32 4.46 1ba9A20 LYS 9 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.74 1ba9A20 LYS 9 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.83 1ba9A20 LYS 9 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.35 1ba9A20 LYS 9 HG3 -0.02 0.28 0.12 -0.04 1.46 1.80 1ba9A20 LYS 9 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 1ba9A20 LYS 9 HD3 -0.02 0.11 0.10 -0.04 1.68 1.83 1ba9A20 LYS 9 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1ba9A20 LYS 9 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 1ba9A20 GLY 10 H -0.03 0.52 0.22 -0.55 8.43 8.60 1ba9A20 GLY 10 HA2 -0.04 0.11 0.92 -0.51 4.01 4.48 1ba9A20 GLY 10 HA3 -0.04 0.04 0.52 -0.51 4.01 4.03 1ba9A20 ASP 11 H -0.03 0.26 0.27 -0.55 8.40 8.35 1ba9A20 ASP 11 HA -0.02 0.06 0.57 -0.75 4.63 4.49 1ba9A20 ASP 11 HB2 -0.02 0.03 0.18 -0.04 2.71 2.86 1ba9A20 ASP 11 HB3 -0.01 -0.05 0.20 -0.04 2.70 2.80 1ba9A20 GLY 12 H -0.02 -0.01 -0.10 -0.55 8.43 7.75 1ba9A20 GLY 12 HA2 -0.01 0.16 0.59 -0.51 4.01 4.23 1ba9A20 GLY 12 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.81 1ba9A20 PRO 13 HA -0.01 0.15 0.32 -0.51 4.44 4.39 1ba9A20 PRO 13 HB2 -0.01 0.05 0.11 -0.04 2.28 2.38 1ba9A20 PRO 13 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 1ba9A20 PRO 13 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 1ba9A20 PRO 13 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1ba9A20 PRO 13 HD2 -0.01 0.09 0.21 -0.04 3.68 3.92 1ba9A20 PRO 13 HD3 -0.01 0.12 0.22 -0.04 3.65 3.95 1ba9A20 VAL 14 H -0.02 -0.06 -0.55 -0.55 8.24 7.06 1ba9A20 VAL 14 HA -0.04 0.07 0.44 -0.75 4.13 3.85 1ba9A20 VAL 14 HB -0.04 -0.05 -0.09 -0.04 2.12 1.90 1ba9A20 VAL 14 HG13 -0.07 -0.04 -0.38 -0.04 0.97 0.44 1ba9A20 VAL 14 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 1ba9A20 GLN 15 H -0.03 0.42 0.25 -0.55 8.47 8.57 1ba9A20 GLN 15 HA -0.02 0.10 0.34 -0.75 4.36 4.03 1ba9A20 GLN 15 HB2 -0.01 0.06 0.17 -0.04 2.15 2.32 1ba9A20 GLN 15 HB3 -0.02 0.08 -0.17 -0.04 2.02 1.88 1ba9A20 GLN 15 HG2 -0.01 0.07 0.20 -0.04 2.40 2.62 1ba9A20 GLN 15 HG3 -0.01 -0.11 -0.10 -0.04 2.39 2.13 1ba9A20 GLN 15 HE21 -0.01 0.14 0.14 -0.04 6.97 7.20 1ba9A20 GLN 15 HE22 -0.01 -0.11 0.06 -0.04 7.69 7.59 1ba9A20 GLY 16 H -0.00 0.58 0.18 -0.55 8.43 8.64 1ba9A20 GLY 16 HA2 0.00 0.28 0.81 -0.51 4.01 4.60 1ba9A20 GLY 16 HA3 0.03 -0.09 0.21 -0.51 4.01 3.66 1ba9A20 ILE 17 H -0.01 0.37 0.16 -0.55 8.25 8.21 1ba9A20 ILE 17 HA -0.05 0.11 0.72 -0.75 4.18 4.20 1ba9A20 ILE 17 HB -0.03 0.00 0.22 -0.04 1.89 2.04 1ba9A20 ILE 17 HG12 -0.01 0.01 0.01 -0.04 1.49 1.46 1ba9A20 ILE 17 HG13 -0.02 -0.01 -0.08 -0.04 1.21 1.06 1ba9A20 ILE 17 HG23 -0.07 0.00 -0.04 -0.04 0.93 0.78 1ba9A20 ILE 17 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 1ba9A20 ILE 18 H -0.07 0.74 0.34 -0.55 8.25 8.71 1ba9A20 ILE 18 HA -0.34 0.09 0.83 -0.75 4.18 4.01 1ba9A20 ILE 18 HB -0.04 -0.02 0.10 -0.04 1.89 1.90 1ba9A20 ILE 18 HG12 0.04 0.15 -0.03 -0.04 1.49 1.61 1ba9A20 ILE 18 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.08 1ba9A20 ILE 18 HG23 -0.43 0.00 -0.14 -0.04 0.93 0.32 1ba9A20 ILE 18 HD13 -0.10 -0.04 -0.22 -0.04 0.88 0.48 1ba9A20 ASN 19 H -0.73 0.68 0.42 -0.55 8.53 8.35 1ba9A20 ASN 19 HA -0.39 0.23 0.91 -0.75 4.76 4.76 1ba9A20 ASN 19 HB2 -2.85 -0.01 0.05 -0.04 2.88 0.03 1ba9A20 ASN 19 HB3 -1.36 -0.02 0.02 -0.04 2.79 1.38 1ba9A20 ASN 19 HD21 -1.35 0.27 -0.01 -0.04 7.03 5.90 1ba9A20 ASN 19 HD22 -0.50 0.30 -0.07 -0.04 7.74 7.43 1ba9A20 PHE 20 H -0.00 0.66 0.13 -0.55 8.34 8.57 1ba9A20 PHE 20 HA -0.03 0.26 0.86 -0.75 4.62 4.96 1ba9A20 PHE 20 HB2 -0.05 -0.13 0.11 -0.04 3.15 3.05 1ba9A20 PHE 20 HB3 -0.01 0.07 -0.06 -0.04 3.06 3.02 1ba9A20 PHE 20 HD2 -0.07 -0.00 -0.31 -0.04 7.28 6.86 1ba9A20 PHE 20 HE2 -0.06 -0.00 -0.20 -0.04 7.38 7.07 1ba9A20 PHE 20 HZ -0.08 0.00 -0.17 -0.04 7.32 7.03 1ba9A20 GLU 21 H 0.22 0.80 0.26 -0.55 8.60 9.34 1ba9A20 GLU 21 HA 0.18 0.01 0.77 -0.75 4.29 4.51 1ba9A20 GLU 21 HB2 0.42 0.13 0.14 -0.04 2.09 2.74 1ba9A20 GLU 21 HB3 0.17 0.05 -0.06 -0.04 1.99 2.11 1ba9A20 GLU 21 HG2 0.39 0.00 0.01 -0.04 2.34 2.70 1ba9A20 GLU 21 HG3 0.21 0.06 -0.01 -0.04 2.34 2.56 1ba9A20 GLN 22 H 0.11 -0.02 0.08 -0.55 8.47 8.10 1ba9A20 GLN 22 HA 0.08 0.29 0.57 -0.75 4.36 4.55 1ba9A20 GLN 22 HB2 0.08 0.04 -0.17 -0.04 2.15 2.06 1ba9A20 GLN 22 HB3 0.07 0.01 -0.07 -0.04 2.02 1.98 1ba9A20 GLN 22 HG2 0.05 -0.13 -0.72 -0.04 2.40 1.55 1ba9A20 GLN 22 HG3 0.05 0.10 -0.27 -0.04 2.39 2.24 1ba9A20 GLN 22 HE21 0.05 0.52 0.01 -0.04 6.97 7.51 1ba9A20 GLN 22 HE22 0.05 -0.07 0.02 -0.04 7.69 7.65 1ba9A20 LYS 23 H 0.07 0.06 0.04 -0.55 8.42 8.03 1ba9A20 LYS 23 HA 0.04 -0.00 0.37 -0.75 4.32 3.98 1ba9A20 LYS 23 HB2 0.04 0.22 0.13 -0.04 1.87 2.21 1ba9A20 LYS 23 HB3 0.03 0.02 0.04 -0.04 1.79 1.83 1ba9A20 LYS 23 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1ba9A20 LYS 23 HG3 0.06 -0.16 -0.05 -0.04 1.46 1.26 1ba9A20 LYS 23 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 1ba9A20 LYS 23 HD3 0.03 0.03 -0.10 -0.04 1.68 1.59 1ba9A20 LYS 23 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ba9A20 LYS 23 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1ba9A20 GLU 24 H 0.04 0.77 -0.12 -0.55 8.60 8.75 1ba9A20 GLU 24 HA 0.02 0.08 0.60 -0.75 4.29 4.24 1ba9A20 GLU 24 HB2 0.03 0.07 0.13 -0.04 2.09 2.27 1ba9A20 GLU 24 HB3 0.02 -0.05 -0.06 -0.04 1.99 1.86 1ba9A20 GLU 24 HG2 0.02 0.02 -0.01 -0.04 2.34 2.32 1ba9A20 GLU 24 HG3 0.02 0.01 -0.09 -0.04 2.34 2.23 1ba9A20 SER 25 H 0.02 0.22 0.11 -0.55 8.46 8.27 1ba9A20 SER 25 HA 0.03 0.04 0.21 -0.75 4.49 4.01 1ba9A20 SER 25 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 1ba9A20 SER 25 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 1ba9A20 ASN 26 H 0.02 0.00 -0.54 -0.55 8.53 7.47 1ba9A20 ASN 26 HA 0.03 0.22 0.75 -0.75 4.76 5.00 1ba9A20 ASN 26 HB2 0.02 -0.06 -0.10 -0.04 2.88 2.70 1ba9A20 ASN 26 HB3 0.02 -0.02 0.07 -0.04 2.79 2.81 1ba9A20 ASN 26 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1ba9A20 ASN 26 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 1ba9A20 GLY 27 H 0.03 0.61 -0.12 -0.55 8.43 8.41 1ba9A20 GLY 27 HA2 0.03 0.12 0.77 -0.51 4.01 4.41 1ba9A20 GLY 27 HA3 0.03 -0.04 0.32 -0.51 4.01 3.81 1ba9A20 PRO 28 HA 0.04 0.05 0.33 -0.51 4.44 4.35 1ba9A20 PRO 28 HB2 0.03 0.05 -0.10 -0.04 2.28 2.22 1ba9A20 PRO 28 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1ba9A20 PRO 28 HG2 0.03 0.03 0.08 -0.04 2.03 2.12 1ba9A20 PRO 28 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1ba9A20 PRO 28 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1ba9A20 PRO 28 HD3 0.02 0.12 0.20 -0.04 3.65 3.95 1ba9A20 VAL 29 H 0.06 0.61 0.46 -0.55 8.24 8.83 1ba9A20 VAL 29 HA 0.10 0.20 0.86 -0.75 4.13 4.53 1ba9A20 VAL 29 HB 0.11 0.12 0.18 -0.04 2.12 2.49 1ba9A20 VAL 29 HG13 0.24 -0.03 -0.24 -0.04 0.97 0.89 1ba9A20 VAL 29 HG23 0.11 0.01 -0.04 -0.04 0.95 0.99 1ba9A20 LYS 30 H 0.13 0.62 0.17 -0.55 8.42 8.79 1ba9A20 LYS 30 HA 0.07 0.19 0.95 -0.75 4.32 4.78 1ba9A20 LYS 30 HB2 0.10 -0.01 0.02 -0.04 1.87 1.94 1ba9A20 LYS 30 HB3 0.21 -0.07 0.07 -0.04 1.79 1.96 1ba9A20 LYS 30 HG2 0.03 0.03 -0.06 -0.04 1.46 1.43 1ba9A20 LYS 30 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.32 1ba9A20 LYS 30 HD2 -0.05 -0.05 -0.07 -0.04 1.69 1.47 1ba9A20 LYS 30 HD3 0.08 0.12 -0.09 -0.04 1.68 1.76 1ba9A20 LYS 30 HE2 0.02 0.10 -0.26 -0.04 2.99 2.81 1ba9A20 LYS 30 HE3 -0.01 -0.04 -0.11 -0.04 2.99 2.79 1ba9A20 VAL 31 H 0.02 0.65 0.27 -0.55 8.24 8.63 1ba9A20 VAL 31 HA -0.45 0.17 0.86 -0.75 4.13 3.95 1ba9A20 VAL 31 HB -0.12 -0.06 -0.03 -0.04 2.12 1.88 1ba9A20 VAL 31 HG13 -0.59 -0.01 -0.17 -0.04 0.97 0.16 1ba9A20 VAL 31 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 1ba9A20 TRP 32 H -0.46 0.72 0.40 -0.55 7.97 8.08 1ba9A20 TRP 32 HA -0.18 -0.01 0.19 -0.75 4.62 3.87 1ba9A20 TRP 32 HB2 -0.09 0.18 0.29 -0.04 3.23 3.57 1ba9A20 TRP 32 HB3 -0.11 -0.04 -0.37 -0.04 3.23 2.66 1ba9A20 TRP 32 HD1 -0.06 0.10 -0.04 -0.04 7.22 7.17 1ba9A20 TRP 32 HE1 -0.03 -0.01 -0.09 -0.04 10.20 10.02 1ba9A20 TRP 32 HE3 -0.07 0.08 -0.16 -0.04 7.59 7.39 1ba9A20 TRP 32 HZ2 -0.02 0.00 -0.06 -0.04 7.44 7.32 1ba9A20 TRP 32 HZ3 -0.01 -0.08 -0.07 -0.04 7.13 6.93 1ba9A20 TRP 32 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.06 1ba9A20 GLY 33 H 0.12 0.64 0.37 -0.55 8.43 9.02 1ba9A20 GLY 33 HA2 -0.31 0.31 0.69 -0.51 4.01 4.19 1ba9A20 GLY 33 HA3 -0.20 -0.06 0.23 -0.51 4.01 3.48 1ba9A20 SER 34 H -0.02 0.19 -0.16 -0.55 8.46 7.92 1ba9A20 SER 34 HA 0.05 0.14 0.66 -0.75 4.49 4.59 1ba9A20 SER 34 HB2 0.04 0.05 0.04 -0.04 3.95 4.04 1ba9A20 SER 34 HB3 0.09 0.09 -0.08 -0.04 3.93 3.99 1ba9A20 ILE 35 H 0.04 0.32 0.15 -0.55 8.25 8.21 1ba9A20 ILE 35 HA 0.01 0.18 0.91 -0.75 4.18 4.52 1ba9A20 ILE 35 HB 0.03 0.02 0.07 -0.04 1.89 1.97 1ba9A20 ILE 35 HG12 -0.08 -0.00 -0.22 -0.04 1.49 1.14 1ba9A20 ILE 35 HG13 -0.02 0.13 -0.40 -0.04 1.21 0.88 1ba9A20 ILE 35 HG23 -0.07 -0.10 -0.12 -0.04 0.93 0.60 1ba9A20 ILE 35 HD13 -0.04 -0.00 -0.21 -0.04 0.88 0.58 1ba9A20 LYS 36 H -0.02 0.59 0.20 -0.55 8.42 8.64 1ba9A20 LYS 36 HA -0.01 0.07 0.60 -0.75 4.32 4.22 1ba9A20 LYS 36 HB2 -0.00 0.01 -0.23 -0.04 1.87 1.60 1ba9A20 LYS 36 HB3 -0.01 0.04 0.23 -0.04 1.79 2.01 1ba9A20 LYS 36 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1ba9A20 LYS 36 HG3 0.00 -0.03 0.00 -0.04 1.46 1.39 1ba9A20 LYS 36 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 1ba9A20 LYS 36 HD3 -0.01 0.05 -0.07 -0.04 1.68 1.61 1ba9A20 LYS 36 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1ba9A20 LYS 36 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1ba9A20 GLY 37 H -0.04 0.49 0.23 -0.55 8.43 8.57 1ba9A20 GLY 37 HA2 -0.02 0.07 0.19 -0.51 4.01 3.73 1ba9A20 GLY 37 HA3 -0.03 0.02 0.68 -0.51 4.01 4.17 1ba9A20 LEU 38 H -0.08 0.30 0.18 -0.55 8.37 8.23 1ba9A20 LEU 38 HA -0.15 0.14 0.54 -0.75 4.35 4.13 1ba9A20 LEU 38 HB2 -0.17 -0.04 -0.10 -0.04 1.64 1.28 1ba9A20 LEU 38 HB3 -0.22 0.02 -0.08 -0.04 1.64 1.32 1ba9A20 LEU 38 HG -1.10 0.11 -0.01 -0.04 1.64 0.60 1ba9A20 LEU 38 HD13 -0.28 0.01 -0.18 -0.04 0.93 0.44 1ba9A20 LEU 38 HD23 -0.51 0.00 -0.16 -0.04 0.89 0.18 1ba9A20 THR 39 H -0.07 0.37 0.10 -0.55 8.28 8.12 1ba9A20 THR 39 HA 0.00 0.11 0.34 -0.75 4.39 4.09 1ba9A20 THR 39 HB 0.03 0.08 -0.08 -0.04 4.32 4.31 1ba9A20 THR 39 HG23 0.12 0.04 -0.11 -0.04 1.22 1.23 1ba9A20 GLU 40 H 0.03 0.09 0.03 -0.55 8.60 8.20 1ba9A20 GLU 40 HA 0.03 0.20 0.05 -0.75 4.29 3.82 1ba9A20 GLU 40 HB2 0.03 0.02 -0.03 -0.04 2.09 2.06 1ba9A20 GLU 40 HB3 0.02 -0.09 -0.16 -0.04 1.99 1.72 1ba9A20 GLU 40 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 1ba9A20 GLU 40 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1ba9A20 GLY 41 H 0.05 0.45 0.32 -0.55 8.43 8.70 1ba9A20 GLY 41 HA2 0.05 -0.02 0.32 -0.51 4.01 3.85 1ba9A20 GLY 41 HA3 0.06 0.17 0.85 -0.51 4.01 4.58 1ba9A20 LEU 42 H 0.06 0.18 0.19 -0.55 8.37 8.26 1ba9A20 LEU 42 HA 0.14 0.28 1.17 -0.75 4.35 5.18 1ba9A20 LEU 42 HB2 0.07 0.10 -0.09 -0.04 1.64 1.68 1ba9A20 LEU 42 HB3 0.06 -0.06 -0.21 -0.04 1.64 1.39 1ba9A20 LEU 42 HG 0.04 -0.05 -0.16 -0.04 1.64 1.43 1ba9A20 LEU 42 HD13 0.04 0.01 -0.07 -0.04 0.93 0.86 1ba9A20 LEU 42 HD23 0.02 -0.01 0.08 -0.04 0.89 0.94 1ba9A20 HIS 43 H 0.18 0.66 0.32 -0.55 8.41 9.03 1ba9A20 HIS 43 HA 0.01 0.20 0.35 -0.75 4.63 4.44 1ba9A20 HIS 43 HB2 -0.03 -0.17 -0.01 -0.04 3.26 3.01 1ba9A20 HIS 43 HB3 -0.09 0.41 -0.06 -0.04 3.20 3.42 1ba9A20 HIS 43 HD2 0.00 -0.16 -0.64 -0.04 6.97 6.12 1ba9A20 HIS 43 HE1 -0.02 -0.09 0.07 -0.04 7.75 7.67 1ba9A20 GLY 44 H 0.03 0.61 0.21 -0.55 8.43 8.75 1ba9A20 GLY 44 HA2 0.02 -0.03 0.45 -0.51 4.01 3.94 1ba9A20 GLY 44 HA3 0.05 -0.04 0.24 -0.51 4.01 3.75 1ba9A20 PHE 45 H -0.14 0.64 0.40 -0.55 8.34 8.69 1ba9A20 PHE 45 HA -0.21 0.29 1.00 -0.75 4.62 4.94 1ba9A20 PHE 45 HB2 -0.06 -0.01 0.00 -0.04 3.15 3.04 1ba9A20 PHE 45 HB3 -0.07 0.01 0.01 -0.04 3.06 2.97 1ba9A20 PHE 45 HD2 -0.02 0.03 -0.11 -0.04 7.28 7.14 1ba9A20 PHE 45 HE2 -0.02 -0.07 -0.25 -0.04 7.38 7.00 1ba9A20 PHE 45 HZ -0.04 -0.03 -0.22 -0.04 7.32 6.99 1ba9A20 HIS 46 H 0.18 0.72 0.39 -0.55 8.41 9.16 1ba9A20 HIS 46 HA 0.13 0.14 0.88 -0.75 4.63 5.02 1ba9A20 HIS 46 HB2 -0.22 -0.04 -0.14 -0.04 3.26 2.82 1ba9A20 HIS 46 HB3 -0.30 0.04 0.15 -0.04 3.20 3.05 1ba9A20 HIS 46 HD2 -0.06 -0.11 -0.16 -0.04 6.97 6.60 1ba9A20 HIS 46 HE1 -0.18 0.01 -0.10 -0.04 7.75 7.43 1ba9A20 VAL 47 H 0.23 0.55 0.26 -0.55 8.24 8.73 1ba9A20 VAL 47 HA 0.23 0.13 0.70 -0.75 4.13 4.44 1ba9A20 VAL 47 HB 0.22 -0.13 0.24 -0.04 2.12 2.41 1ba9A20 VAL 47 HG13 0.11 0.02 -0.13 -0.04 0.97 0.93 1ba9A20 VAL 47 HG23 0.19 0.02 -0.01 -0.04 0.95 1.11 1ba9A20 HIS 48 H 0.38 0.58 0.36 -0.55 8.41 9.19 1ba9A20 HIS 48 HA 0.14 0.12 0.62 -0.75 4.63 4.75 1ba9A20 HIS 48 HB2 0.06 -0.01 0.15 -0.04 3.26 3.42 1ba9A20 HIS 48 HB3 0.05 0.09 0.02 -0.04 3.20 3.32 1ba9A20 HIS 48 HD2 0.20 0.02 -0.15 -0.04 6.97 7.00 1ba9A20 HIS 48 HE1 0.29 -0.06 -0.09 -0.04 7.75 7.85 1ba9A20 GLU 49 H 0.04 0.56 0.16 -0.55 8.60 8.81 1ba9A20 GLU 49 HA -0.15 0.16 0.49 -0.75 4.29 4.04 1ba9A20 GLU 49 HB2 -0.03 -0.05 0.15 -0.04 2.09 2.12 1ba9A20 GLU 49 HB3 0.14 -0.04 0.09 -0.04 1.99 2.14 1ba9A20 GLU 49 HG2 0.02 0.16 -0.12 -0.04 2.34 2.36 1ba9A20 GLU 49 HG3 0.02 -0.05 -0.11 -0.04 2.34 2.15 1ba9A20 GLU 50 H -0.12 0.17 0.10 -0.55 8.60 8.20 1ba9A20 GLU 50 HA -0.07 0.07 0.43 -0.75 4.29 3.97 1ba9A20 GLU 50 HB2 -0.00 0.08 0.08 -0.04 2.09 2.20 1ba9A20 GLU 50 HB3 -0.02 -0.00 0.07 -0.04 1.99 2.00 1ba9A20 GLU 50 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 1ba9A20 GLU 50 HG3 0.01 -0.01 -0.24 -0.04 2.34 2.05 1ba9A20 GLU 51 H -0.01 0.69 0.03 -0.55 8.60 8.75 1ba9A20 GLU 51 HA -0.02 -0.00 0.23 -0.75 4.29 3.74 1ba9A20 GLU 51 HB2 -0.07 0.28 -0.12 -0.04 2.09 2.14 1ba9A20 GLU 51 HB3 -0.04 0.02 0.25 -0.04 1.99 2.18 1ba9A20 GLU 51 HG2 -0.03 -0.09 -0.21 -0.04 2.34 1.97 1ba9A20 GLU 51 HG3 -0.04 -0.04 -0.48 -0.04 2.34 1.73 1ba9A20 ASP 52 H -0.03 0.25 -0.45 -0.55 8.40 7.63 1ba9A20 ASP 52 HA -0.02 0.03 0.19 -0.75 4.63 4.08 1ba9A20 ASP 52 HB2 -0.01 -0.00 0.01 -0.04 2.71 2.66 1ba9A20 ASP 52 HB3 -0.02 0.10 0.06 -0.04 2.70 2.79 1ba9A20 ASN 53 H -0.02 0.23 0.17 -0.55 8.53 8.37 1ba9A20 ASN 53 HA -0.01 0.11 0.37 -0.75 4.76 4.47 1ba9A20 ASN 53 HB2 -0.02 0.09 0.22 -0.04 2.88 3.12 1ba9A20 ASN 53 HB3 -0.02 -0.28 0.18 -0.04 2.79 2.63 1ba9A20 ASN 53 HD21 -0.02 -0.01 -0.38 -0.04 7.03 6.58 1ba9A20 ASN 53 HD22 -0.03 0.07 -0.08 -0.04 7.74 7.66 1ba9A20 THR 54 H -0.01 0.59 -0.13 -0.55 8.28 8.18 1ba9A20 THR 54 HA -0.01 0.09 0.19 -0.75 4.39 3.90 1ba9A20 THR 54 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1ba9A20 THR 54 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 1ba9A20 ALA 55 H -0.01 0.06 -0.13 -0.55 8.40 7.78 1ba9A20 ALA 55 HA -0.00 0.06 0.37 -0.75 4.34 4.02 1ba9A20 ALA 55 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.37 1ba9A20 GLY 56 H -0.01 0.30 -0.73 -0.55 8.43 7.44 1ba9A20 GLY 56 HA2 -0.01 0.02 0.27 -0.51 4.01 3.77 1ba9A20 GLY 56 HA3 -0.01 0.16 0.66 -0.51 4.01 4.31 1ba9A20 CYS 57 H -0.02 0.21 0.12 -0.55 8.50 8.26 1ba9A20 CYS 57 HA -0.03 -0.06 0.31 -0.75 4.58 4.04 1ba9A20 CYS 57 HB2 -0.03 -0.02 -0.03 -0.04 2.97 2.85 1ba9A20 CYS 57 HB3 -0.03 0.13 0.04 -0.04 2.97 3.07 1ba9A20 THR 58 H -0.03 -0.03 -0.29 -0.55 8.28 7.37 1ba9A20 THR 58 HA -0.09 0.08 0.31 -0.75 4.39 3.94 1ba9A20 THR 58 HB -0.04 0.33 -0.11 -0.04 4.32 4.46 1ba9A20 THR 58 HG23 -0.01 -0.04 -0.35 -0.04 1.22 0.77 1ba9A20 SER 59 H -0.10 0.17 -0.06 -0.55 8.46 7.93 1ba9A20 SER 59 HA 0.02 -0.04 0.40 -0.75 4.49 4.11 1ba9A20 SER 59 HB2 -0.03 0.03 0.12 -0.04 3.95 4.02 1ba9A20 SER 59 HB3 0.15 0.10 -0.01 -0.04 3.93 4.13 1ba9A20 ALA 60 H 0.03 0.19 0.27 -0.55 8.40 8.34 1ba9A20 ALA 60 HA 0.06 0.04 0.33 -0.75 4.34 4.00 1ba9A20 ALA 60 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 1ba9A20 GLY 61 H 0.06 -0.05 -0.19 -0.55 8.43 7.71 1ba9A20 GLY 61 HA2 0.02 0.02 0.26 -0.51 4.01 3.79 1ba9A20 GLY 61 HA3 0.03 -0.05 0.19 -0.51 4.01 3.68 1ba9A20 PRO 62 HA -0.27 0.20 0.36 -0.51 4.44 4.22 1ba9A20 PRO 62 HB2 -0.57 0.06 0.17 -0.04 2.28 1.90 1ba9A20 PRO 62 HB3 -0.24 0.01 0.17 -0.04 2.02 1.92 1ba9A20 PRO 62 HG2 -0.15 0.00 -0.06 -0.04 2.03 1.78 1ba9A20 PRO 62 HG3 -0.09 0.02 0.05 -0.04 2.03 1.97 1ba9A20 PRO 62 HD2 -0.03 0.01 0.15 -0.04 3.68 3.77 1ba9A20 PRO 62 HD3 -0.05 0.15 0.14 -0.04 3.65 3.85 1ba9A20 HIS 63 H -0.86 0.23 0.13 -0.55 8.41 7.36 1ba9A20 HIS 63 HA -0.31 0.15 0.34 -0.75 4.63 4.05 1ba9A20 HIS 63 HB2 -0.30 -0.08 -0.08 -0.04 3.26 2.76 1ba9A20 HIS 63 HB3 -0.02 0.04 -0.14 -0.04 3.20 3.04 1ba9A20 HIS 63 HD2 -0.62 0.01 -0.11 -0.04 6.97 6.20 1ba9A20 HIS 63 HE1 -1.51 0.06 -0.05 -0.04 7.75 6.20 1ba9A20 PHE 64 H 0.17 0.79 0.32 -0.55 8.34 9.06 1ba9A20 PHE 64 HA -0.05 -0.07 0.22 -0.75 4.62 3.98 1ba9A20 PHE 64 HB2 0.02 0.09 -0.03 -0.04 3.15 3.19 1ba9A20 PHE 64 HB3 0.04 -0.10 0.10 -0.04 3.06 3.07 1ba9A20 PHE 64 HD2 0.04 -0.09 -0.02 -0.04 7.28 7.17 1ba9A20 PHE 64 HE2 0.08 -0.03 -0.05 -0.04 7.38 7.35 1ba9A20 PHE 64 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 1ba9A20 ASN 65 H 0.12 0.07 0.13 -0.55 8.53 8.32 1ba9A20 ASN 65 HA 0.01 0.10 0.57 -0.75 4.76 4.69 1ba9A20 ASN 65 HB2 0.03 0.02 0.14 -0.04 2.88 3.03 1ba9A20 ASN 65 HB3 0.01 -0.20 0.06 -0.04 2.79 2.61 1ba9A20 ASN 65 HD21 0.04 -0.03 0.04 -0.04 7.03 7.04 1ba9A20 ASN 65 HD22 0.06 0.07 0.02 -0.04 7.74 7.84 1ba9A20 PRO 66 HA -0.16 0.17 0.56 -0.51 4.44 4.50 1ba9A20 PRO 66 HB2 -0.07 0.10 0.00 -0.04 2.28 2.27 1ba9A20 PRO 66 HB3 -0.16 0.05 0.04 -0.04 2.02 1.91 1ba9A20 PRO 66 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 1ba9A20 PRO 66 HG3 -0.03 0.28 -0.08 -0.04 2.03 2.16 1ba9A20 PRO 66 HD2 0.01 -0.00 0.22 -0.04 3.68 3.87 1ba9A20 PRO 66 HD3 0.02 0.01 0.36 -0.04 3.65 3.99 1ba9A20 LEU 67 H -0.02 0.15 0.00 -0.55 8.37 7.95 1ba9A20 LEU 67 HA 0.00 0.19 0.64 -0.75 4.35 4.43 1ba9A20 LEU 67 HB2 -0.00 0.02 0.03 -0.04 1.64 1.64 1ba9A20 LEU 67 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 1ba9A20 LEU 67 HG 0.02 0.13 -0.14 -0.04 1.64 1.61 1ba9A20 LEU 67 HD13 -0.00 0.00 -0.15 -0.04 0.93 0.74 1ba9A20 LEU 67 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1ba9A20 SER 68 H -0.01 0.01 -0.29 -0.55 8.46 7.63 1ba9A20 SER 68 HA 0.03 -0.04 0.34 -0.75 4.49 4.07 1ba9A20 SER 68 HB2 0.02 -0.03 -0.20 -0.04 3.95 3.70 1ba9A20 SER 68 HB3 0.01 0.15 0.26 -0.04 3.93 4.31 1ba9A20 ARG 69 H 0.07 0.22 0.18 -0.55 8.46 8.37 1ba9A20 ARG 69 HA -0.00 0.16 0.66 -0.75 4.34 4.41 1ba9A20 ARG 69 HB2 -0.02 0.05 -0.13 -0.04 1.90 1.77 1ba9A20 ARG 69 HB3 -0.04 -0.00 0.09 -0.04 1.80 1.81 1ba9A20 ARG 69 HG2 -0.01 0.24 -0.45 -0.04 1.67 1.41 1ba9A20 ARG 69 HG3 -0.00 -0.31 -0.36 -0.04 1.67 0.95 1ba9A20 ARG 69 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.03 1ba9A20 ARG 69 HD3 -0.03 0.14 -0.05 -0.04 3.22 3.25 1ba9A20 LYS 70 H -0.06 0.11 0.09 -0.55 8.42 8.02 1ba9A20 LYS 70 HA -0.00 0.15 0.63 -0.75 4.32 4.34 1ba9A20 LYS 70 HB2 -0.09 0.09 0.02 -0.04 1.87 1.85 1ba9A20 LYS 70 HB3 -0.04 -0.02 0.23 -0.04 1.79 1.91 1ba9A20 LYS 70 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1ba9A20 LYS 70 HG3 -0.03 0.02 0.06 -0.04 1.46 1.47 1ba9A20 LYS 70 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 1ba9A20 LYS 70 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1ba9A20 LYS 70 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ba9A20 LYS 70 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 1ba9A20 HIS 71 H -0.12 0.55 0.25 -0.55 8.41 8.54 1ba9A20 HIS 71 HA -1.04 -0.03 0.44 -0.75 4.63 3.25 1ba9A20 HIS 71 HB2 -0.11 0.13 -0.37 -0.04 3.26 2.87 1ba9A20 HIS 71 HB3 -0.13 -0.11 -0.15 -0.04 3.20 2.76 1ba9A20 HIS 71 HD2 -0.02 -0.13 -0.23 -0.04 6.97 6.55 1ba9A20 HIS 71 HE1 0.18 0.05 -0.03 -0.04 7.75 7.91 1ba9A20 GLY 72 H -0.82 0.30 0.11 -0.55 8.43 7.47 1ba9A20 GLY 72 HA2 -0.48 -0.07 -0.15 -0.51 4.01 2.80 1ba9A20 GLY 72 HA3 -0.26 0.30 0.32 -0.51 4.01 3.85 1ba9A20 GLY 73 H -0.12 0.19 0.24 -0.55 8.43 8.19 1ba9A20 GLY 73 HA2 -0.00 0.17 0.84 -0.51 4.01 4.51 1ba9A20 GLY 73 HA3 -0.02 -0.01 0.38 -0.51 4.01 3.84 1ba9A20 PRO 74 HA 0.02 0.19 0.26 -0.51 4.44 4.41 1ba9A20 PRO 74 HB2 0.02 0.04 0.07 -0.04 2.28 2.38 1ba9A20 PRO 74 HB3 0.04 0.08 0.17 -0.04 2.02 2.28 1ba9A20 PRO 74 HG2 0.02 0.03 0.07 -0.04 2.03 2.12 1ba9A20 PRO 74 HG3 0.04 0.06 0.03 -0.04 2.03 2.13 1ba9A20 PRO 74 HD2 0.03 0.04 0.27 -0.04 3.68 3.98 1ba9A20 PRO 74 HD3 0.07 0.07 0.35 -0.04 3.65 4.10 1ba9A20 LYS 75 H -0.00 -0.06 -0.56 -0.55 8.42 7.24 1ba9A20 LYS 75 HA -0.01 0.21 0.74 -0.75 4.32 4.50 1ba9A20 LYS 75 HB2 0.00 -0.08 0.03 -0.04 1.87 1.78 1ba9A20 LYS 75 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 1ba9A20 LYS 75 HG2 0.00 0.06 -0.13 -0.04 1.46 1.35 1ba9A20 LYS 75 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1ba9A20 LYS 75 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1ba9A20 LYS 75 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 1ba9A20 LYS 75 HE2 -0.00 0.09 0.08 -0.04 2.99 3.12 1ba9A20 LYS 75 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 1ba9A20 ASP 76 H -0.03 0.49 -0.09 -0.55 8.40 8.22 1ba9A20 ASP 76 HA -0.03 0.07 0.53 -0.75 4.63 4.45 1ba9A20 ASP 76 HB2 -0.07 0.33 0.25 -0.04 2.71 3.18 1ba9A20 ASP 76 HB3 -0.06 -0.09 0.21 -0.04 2.70 2.73 1ba9A20 GLU 77 H -0.04 0.08 0.17 -0.55 8.60 8.27 1ba9A20 GLU 77 HA -0.03 0.13 0.50 -0.75 4.29 4.14 1ba9A20 GLU 77 HB2 -0.03 0.02 0.06 -0.04 2.09 2.10 1ba9A20 GLU 77 HB3 -0.02 0.01 0.12 -0.04 1.99 2.05 1ba9A20 GLU 77 HG2 -0.04 -0.12 0.15 -0.04 2.34 2.29 1ba9A20 GLU 77 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.25 1ba9A20 GLU 78 H -0.07 0.02 -0.13 -0.55 8.60 7.88 1ba9A20 GLU 78 HA -0.08 0.16 0.67 -0.75 4.29 4.29 1ba9A20 GLU 78 HB2 -0.09 -0.05 0.01 -0.04 2.09 1.91 1ba9A20 GLU 78 HB3 -0.13 0.12 -0.25 -0.04 1.99 1.69 1ba9A20 GLU 78 HG2 -0.06 0.00 -0.01 -0.04 2.34 2.23 1ba9A20 GLU 78 HG3 -0.05 -0.04 -0.22 -0.04 2.34 1.99 1ba9A20 ARG 79 H -0.14 0.22 -0.17 -0.55 8.46 7.82 1ba9A20 ARG 79 HA -0.18 -0.23 0.26 -0.75 4.34 3.43 1ba9A20 ARG 79 HB2 -0.01 0.03 -0.23 -0.04 1.90 1.64 1ba9A20 ARG 79 HB3 -0.09 0.02 -0.06 -0.04 1.80 1.64 1ba9A20 ARG 79 HG2 -0.05 0.16 -0.49 -0.04 1.67 1.25 1ba9A20 ARG 79 HG3 -0.05 -0.10 -0.42 -0.04 1.67 1.06 1ba9A20 ARG 79 HD2 -0.01 -0.05 -0.12 -0.04 3.22 3.00 1ba9A20 ARG 79 HD3 -0.02 0.01 -0.13 -0.04 3.22 3.04 1ba9A20 HIS 80 H -0.01 -0.02 0.01 -0.55 8.41 7.84 1ba9A20 HIS 80 HA -0.01 0.03 0.31 -0.75 4.63 4.21 1ba9A20 HIS 80 HB2 0.14 -0.14 -0.25 -0.04 3.26 2.97 1ba9A20 HIS 80 HB3 0.04 0.19 -0.17 -0.04 3.20 3.22 1ba9A20 HIS 80 HD2 -0.01 0.08 -0.06 -0.04 6.97 6.94 1ba9A20 HIS 80 HE1 -0.46 0.15 -0.03 -0.04 7.75 7.36 1ba9A20 VAL 81 H -0.00 0.56 0.23 -0.55 8.24 8.47 1ba9A20 VAL 81 HA -0.08 0.12 0.37 -0.75 4.13 3.79 1ba9A20 VAL 81 HB -0.30 -0.05 -0.14 -0.04 2.12 1.59 1ba9A20 VAL 81 HG13 -0.21 0.01 -0.14 -0.04 0.97 0.59 1ba9A20 VAL 81 HG23 -0.47 -0.00 -0.08 -0.04 0.95 0.36 1ba9A20 GLY 82 H 0.10 0.28 -0.13 -0.55 8.43 8.13 1ba9A20 GLY 82 HA2 0.12 0.17 0.47 -0.51 4.01 4.25 1ba9A20 GLY 82 HA3 0.17 -0.01 0.34 -0.51 4.01 3.99 1ba9A20 ASP 83 H 0.14 0.50 -0.87 -0.55 8.40 7.62 1ba9A20 ASP 83 HA 0.26 0.11 0.67 -0.75 4.63 4.92 1ba9A20 ASP 83 HB2 0.26 -0.02 -0.21 -0.04 2.71 2.71 1ba9A20 ASP 83 HB3 0.13 0.09 0.02 -0.04 2.70 2.90 1ba9A20 LEU 84 H 0.21 0.38 -0.05 -0.55 8.37 8.36 1ba9A20 LEU 84 HA 0.09 0.07 0.34 -0.75 4.35 4.09 1ba9A20 LEU 84 HB2 0.06 0.17 0.06 -0.04 1.64 1.88 1ba9A20 LEU 84 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 1ba9A20 LEU 84 HG 0.12 0.03 -0.21 -0.04 1.64 1.53 1ba9A20 LEU 84 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1ba9A20 LEU 84 HD23 0.08 0.00 -0.22 -0.04 0.89 0.71 1ba9A20 GLY 85 H 0.16 0.51 -0.32 -0.55 8.43 8.23 1ba9A20 GLY 85 HA2 0.21 -0.03 0.30 -0.51 4.01 3.98 1ba9A20 GLY 85 HA3 0.11 -0.05 0.50 -0.51 4.01 4.06 1ba9A20 ASN 86 H 0.09 0.18 0.33 -0.55 8.53 8.57 1ba9A20 ASN 86 HA 0.08 0.18 1.08 -0.75 4.76 5.35 1ba9A20 ASN 86 HB2 0.08 0.05 -0.16 -0.04 2.88 2.81 1ba9A20 ASN 86 HB3 0.09 -0.20 -0.16 -0.04 2.79 2.47 1ba9A20 ASN 86 HD21 0.06 0.08 0.04 -0.04 7.03 7.17 1ba9A20 ASN 86 HD22 0.05 -0.01 0.00 -0.04 7.74 7.75 1ba9A20 VAL 87 H 0.13 0.71 0.41 -0.55 8.24 8.94 1ba9A20 VAL 87 HA 0.08 0.17 0.86 -0.75 4.13 4.49 1ba9A20 VAL 87 HB 0.11 -0.03 -0.05 -0.04 2.12 2.11 1ba9A20 VAL 87 HG13 0.16 0.02 -0.13 -0.04 0.97 0.98 1ba9A20 VAL 87 HG23 0.22 0.03 -0.15 -0.04 0.95 1.00 1ba9A20 THR 88 H 0.06 0.21 0.12 -0.55 8.28 8.13 1ba9A20 THR 88 HA 0.07 0.26 0.89 -0.75 4.39 4.86 1ba9A20 THR 88 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 1ba9A20 THR 88 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 1ba9A20 ALA 89 H 0.06 0.75 0.32 -0.55 8.40 8.99 1ba9A20 ALA 89 HA 0.01 0.11 0.56 -0.75 4.34 4.27 1ba9A20 ALA 89 HB3 -0.04 0.03 -0.26 -0.04 1.41 1.10 1ba9A20 ASP 90 H 0.01 0.65 0.19 -0.55 8.40 8.70 1ba9A20 ASP 90 HA 0.01 0.19 0.61 -0.75 4.63 4.69 1ba9A20 ASP 90 HB2 0.01 0.22 0.20 -0.04 2.71 3.10 1ba9A20 ASP 90 HB3 0.01 -0.20 0.09 -0.04 2.70 2.56 1ba9A20 LYS 91 H 0.01 0.22 0.17 -0.55 8.42 8.27 1ba9A20 LYS 91 HA 0.01 0.08 0.44 -0.75 4.32 4.10 1ba9A20 LYS 91 HB2 0.01 0.07 0.10 -0.04 1.87 2.01 1ba9A20 LYS 91 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 1ba9A20 LYS 91 HG2 0.01 -0.10 0.03 -0.04 1.46 1.36 1ba9A20 LYS 91 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 1ba9A20 LYS 91 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 1ba9A20 LYS 91 HD3 0.01 -0.04 0.11 -0.04 1.68 1.73 1ba9A20 LYS 91 HE2 0.01 -0.03 0.04 -0.04 2.99 2.96 1ba9A20 LYS 91 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 1ba9A20 ASP 92 H 0.00 -0.07 -0.57 -0.55 8.40 7.21 1ba9A20 ASP 92 HA 0.00 0.21 0.54 -0.75 4.63 4.63 1ba9A20 ASP 92 HB2 0.00 -0.06 0.01 -0.04 2.71 2.63 1ba9A20 ASP 92 HB3 0.00 -0.01 -0.09 -0.04 2.70 2.57 1ba9A20 GLY 93 H -0.00 0.44 -0.57 -0.55 8.43 7.76 1ba9A20 GLY 93 HA2 -0.03 0.03 -0.29 -0.51 4.01 3.22 1ba9A20 GLY 93 HA3 -0.02 0.35 0.09 -0.51 4.01 3.92 1ba9A20 VAL 94 H -0.01 0.00 -0.20 -0.55 8.24 7.48 1ba9A20 VAL 94 HA -0.01 0.30 0.60 -0.75 4.13 4.26 1ba9A20 VAL 94 HB 0.01 -0.14 0.06 -0.04 2.12 2.00 1ba9A20 VAL 94 HG13 0.02 0.05 -0.11 -0.04 0.97 0.89 1ba9A20 VAL 94 HG23 0.00 0.06 -0.19 -0.04 0.95 0.78 1ba9A20 ALA 95 H 0.00 0.18 0.02 -0.55 8.40 8.05 1ba9A20 ALA 95 HA 0.03 0.33 0.91 -0.75 4.34 4.86 1ba9A20 ALA 95 HB3 0.04 -0.01 -0.20 -0.04 1.41 1.20 1ba9A20 ASP 96 H 0.03 0.24 0.05 -0.55 8.40 8.18 1ba9A20 ASP 96 HA 0.07 0.26 0.89 -0.75 4.63 5.08 1ba9A20 ASP 96 HB2 0.03 -0.03 0.19 -0.04 2.71 2.87 1ba9A20 ASP 96 HB3 0.06 0.08 0.07 -0.04 2.70 2.87 1ba9A20 VAL 97 H 0.05 0.54 0.21 -0.55 8.24 8.49 1ba9A20 VAL 97 HA 0.02 0.10 0.63 -0.75 4.13 4.13 1ba9A20 VAL 97 HB -0.12 -0.14 -0.07 -0.04 2.12 1.75 1ba9A20 VAL 97 HG13 -0.16 0.02 -0.16 -0.04 0.97 0.64 1ba9A20 VAL 97 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.67 1ba9A20 SER 98 H 0.01 0.18 0.05 -0.55 8.46 8.17 1ba9A20 SER 98 HA 0.10 0.24 0.56 -0.75 4.49 4.65 1ba9A20 SER 98 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 1ba9A20 SER 98 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 1ba9A20 ILE 99 H 0.01 0.86 0.36 -0.55 8.25 8.94 1ba9A20 ILE 99 HA 0.00 0.12 0.57 -0.75 4.18 4.12 1ba9A20 ILE 99 HB -0.00 0.05 -0.09 -0.04 1.89 1.80 1ba9A20 ILE 99 HG12 0.01 0.06 0.10 -0.04 1.49 1.61 1ba9A20 ILE 99 HG13 0.01 0.02 0.22 -0.04 1.21 1.41 1ba9A20 ILE 99 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1ba9A20 ILE 99 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1ba9A20 GLU 100 H 0.01 0.30 0.25 -0.55 8.60 8.62 1ba9A20 GLU 100 HA 0.04 0.17 0.94 -0.75 4.29 4.68 1ba9A20 GLU 100 HB2 0.03 0.03 -0.01 -0.04 2.09 2.10 1ba9A20 GLU 100 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 1ba9A20 GLU 100 HG2 0.01 -0.04 0.10 -0.04 2.34 2.37 1ba9A20 GLU 100 HG3 0.01 0.01 -0.05 -0.04 2.34 2.28 1ba9A20 ASP 101 H 0.05 0.65 0.33 -0.55 8.40 8.88 1ba9A20 ASP 101 HA 0.02 0.12 0.71 -0.75 4.63 4.72 1ba9A20 ASP 101 HB2 0.06 0.00 -0.01 -0.04 2.71 2.72 1ba9A20 ASP 101 HB3 0.03 -0.19 0.06 -0.04 2.70 2.56 1ba9A20 SER 102 H 0.02 0.16 0.20 -0.55 8.46 8.29 1ba9A20 SER 102 HA 0.04 0.20 0.82 -0.75 4.49 4.79 1ba9A20 SER 102 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 1ba9A20 SER 102 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 1ba9A20 VAL 103 H -0.00 -0.05 0.09 -0.55 8.24 7.73 1ba9A20 VAL 103 HA -0.04 0.11 0.37 -0.75 4.13 3.81 1ba9A20 VAL 103 HB -0.05 -0.04 0.13 -0.04 2.12 2.11 1ba9A20 VAL 103 HG13 -0.08 -0.00 -0.02 -0.04 0.97 0.83 1ba9A20 VAL 103 HG23 -0.20 0.01 0.02 -0.04 0.95 0.74 1ba9A20 ILE 104 H 0.01 -0.04 -0.18 -0.55 8.25 7.49 1ba9A20 ILE 104 HA 0.08 0.18 0.79 -0.75 4.18 4.47 1ba9A20 ILE 104 HB 0.07 0.05 0.03 -0.04 1.89 2.01 1ba9A20 ILE 104 HG12 0.14 -0.00 -0.09 -0.04 1.49 1.49 1ba9A20 ILE 104 HG13 0.06 -0.08 -0.04 -0.04 1.21 1.10 1ba9A20 ILE 104 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.80 1ba9A20 ILE 104 HD13 0.14 0.01 -0.18 -0.04 0.88 0.80 1ba9A20 SER 105 H 0.09 0.77 0.33 -0.55 8.46 9.10 1ba9A20 SER 105 HA 0.06 0.11 0.36 -0.75 4.49 4.26 1ba9A20 SER 105 HB2 0.08 0.06 -0.19 -0.04 3.95 3.85 1ba9A20 SER 105 HB3 0.05 -0.16 0.07 -0.04 3.93 3.86 1ba9A20 LEU 106 H 0.03 0.27 0.07 -0.55 8.37 8.19 1ba9A20 LEU 106 HA -0.03 -0.02 0.83 -0.75 4.35 4.37 1ba9A20 LEU 106 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 1ba9A20 LEU 106 HB3 -0.01 0.00 0.16 -0.04 1.64 1.76 1ba9A20 LEU 106 HG -0.03 -0.04 -0.13 -0.04 1.64 1.40 1ba9A20 LEU 106 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 1ba9A20 LEU 106 HD23 0.02 0.02 -0.04 -0.04 0.89 0.84 1ba9A20 SER 107 H 0.03 0.20 -0.38 -0.55 8.46 7.76 1ba9A20 SER 107 HA 0.01 0.14 0.37 -0.75 4.49 4.25 1ba9A20 SER 107 HB2 0.01 -0.09 0.09 -0.04 3.95 3.93 1ba9A20 SER 107 HB3 0.01 0.19 -0.20 -0.04 3.93 3.89 1ba9A20 GLY 108 H 0.01 0.19 0.00 -0.55 8.43 8.08 1ba9A20 GLY 108 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1ba9A20 GLY 108 HA3 0.04 0.13 0.42 -0.51 4.01 4.09 1ba9A20 ASP 109 H 0.03 0.52 -0.15 -0.55 8.40 8.26 1ba9A20 ASP 109 HA -0.05 0.09 0.41 -0.75 4.63 4.33 1ba9A20 ASP 109 HB2 -0.08 0.07 -0.23 -0.04 2.71 2.43 1ba9A20 ASP 109 HB3 -0.38 -0.01 0.07 -0.04 2.70 2.34 1ba9A20 HIS 110 H -0.02 0.19 0.11 -0.55 8.41 8.15 1ba9A20 HIS 110 HA 0.27 0.14 0.34 -0.75 4.63 4.62 1ba9A20 HIS 110 HB2 0.05 0.10 0.31 -0.04 3.26 3.69 1ba9A20 HIS 110 HB3 0.11 -0.07 0.16 -0.04 3.20 3.35 1ba9A20 HIS 110 HD2 0.01 0.04 0.11 -0.04 6.97 7.10 1ba9A20 HIS 110 HE1 -0.17 0.09 0.08 -0.04 7.75 7.71 1ba9A20 SER 111 H 0.06 0.69 -0.17 -0.55 8.46 8.49 1ba9A20 SER 111 HA 0.01 -0.04 0.28 -0.75 4.49 3.99 1ba9A20 SER 111 HB2 -0.00 -0.09 -0.24 -0.04 3.95 3.58 1ba9A20 SER 111 HB3 -0.02 0.10 0.06 -0.04 3.93 4.03 1ba9A20 ILE 112 H -0.06 0.73 0.39 -0.55 8.25 8.75 1ba9A20 ILE 112 HA -0.09 0.10 0.46 -0.75 4.18 3.89 1ba9A20 ILE 112 HB -0.37 -0.06 0.00 -0.04 1.89 1.42 1ba9A20 ILE 112 HG12 -0.66 -0.04 -0.39 -0.04 1.49 0.37 1ba9A20 ILE 112 HG13 -1.76 -0.05 -0.15 -0.04 1.21 -0.79 1ba9A20 ILE 112 HG23 -0.09 0.04 -0.01 -0.04 0.93 0.83 1ba9A20 ILE 112 HD13 -0.26 -0.03 -0.12 -0.04 0.88 0.44 1ba9A20 ILE 113 H -0.10 0.03 -0.29 -0.55 8.25 7.33 1ba9A20 ILE 113 HA -0.11 0.09 0.45 -0.75 4.18 3.85 1ba9A20 ILE 113 HB -0.05 0.03 0.06 -0.04 1.89 1.88 1ba9A20 ILE 113 HG12 -0.07 -0.08 0.05 -0.04 1.49 1.35 1ba9A20 ILE 113 HG13 -0.04 0.06 0.02 -0.04 1.21 1.21 1ba9A20 ILE 113 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.81 1ba9A20 ILE 113 HD13 -0.07 -0.03 -0.22 -0.04 0.88 0.52 1ba9A20 GLY 114 H -0.08 0.51 0.38 -0.55 8.43 8.70 1ba9A20 GLY 114 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 1ba9A20 GLY 114 HA3 -0.07 0.06 0.58 -0.51 4.01 4.07 1ba9A20 ARG 115 H -0.09 0.29 0.23 -0.55 8.46 8.34 1ba9A20 ARG 115 HA -0.08 0.10 0.42 -0.75 4.34 4.03 1ba9A20 ARG 115 HB2 -0.08 0.05 0.03 -0.04 1.90 1.86 1ba9A20 ARG 115 HB3 -0.03 0.06 -0.00 -0.04 1.80 1.79 1ba9A20 ARG 115 HG2 -0.19 0.17 -0.49 -0.04 1.67 1.12 1ba9A20 ARG 115 HG3 -0.14 -0.06 -0.13 -0.04 1.67 1.30 1ba9A20 ARG 115 HD2 -0.27 -0.03 -0.14 -0.04 3.22 2.75 1ba9A20 ARG 115 HD3 -0.21 -0.03 0.03 -0.04 3.22 2.98 1ba9A20 THR 116 H 0.02 0.47 0.15 -0.55 8.28 8.37 1ba9A20 THR 116 HA 0.02 0.18 1.00 -0.75 4.39 4.83 1ba9A20 THR 116 HB 0.04 0.02 0.15 -0.04 4.32 4.49 1ba9A20 THR 116 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.01 1ba9A20 LEU 117 H 0.07 0.72 0.40 -0.55 8.37 9.02 1ba9A20 LEU 117 HA 0.24 0.18 0.90 -0.75 4.35 4.92 1ba9A20 LEU 117 HB2 0.17 0.00 0.02 -0.04 1.64 1.79 1ba9A20 LEU 117 HB3 0.28 -0.05 -0.08 -0.04 1.64 1.75 1ba9A20 LEU 117 HG 0.38 0.09 -0.10 -0.04 1.64 1.98 1ba9A20 LEU 117 HD13 0.25 -0.02 -0.17 -0.04 0.93 0.96 1ba9A20 LEU 117 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.74 1ba9A20 VAL 118 H 0.26 0.72 0.43 -0.55 8.24 9.09 1ba9A20 VAL 118 HA -0.18 0.18 0.92 -0.75 4.13 4.30 1ba9A20 VAL 118 HB -0.17 0.03 0.11 -0.04 2.12 2.05 1ba9A20 VAL 118 HG13 -0.70 0.04 0.02 -0.04 0.97 0.28 1ba9A20 VAL 118 HG23 -0.46 0.02 -0.18 -0.04 0.95 0.29 1ba9A20 VAL 119 H -0.39 0.31 0.18 -0.55 8.24 7.79 1ba9A20 VAL 119 HA -1.10 0.10 0.53 -0.75 4.13 2.90 1ba9A20 VAL 119 HB -1.09 -0.05 -0.13 -0.04 2.12 0.81 1ba9A20 VAL 119 HG13 -0.25 -0.00 -0.11 -0.04 0.97 0.57 1ba9A20 VAL 119 HG23 -0.28 0.04 -0.16 -0.04 0.95 0.51 1ba9A20 HIS 120 H -0.34 -0.11 0.10 -0.55 8.41 7.51 1ba9A20 HIS 120 HA -0.02 -0.02 0.48 -0.75 4.63 4.32 1ba9A20 HIS 120 HB2 0.00 0.17 -0.05 -0.04 3.26 3.34 1ba9A20 HIS 120 HB3 0.02 -0.10 0.03 -0.04 3.20 3.11 1ba9A20 HIS 120 HD2 0.08 0.34 -0.25 -0.04 6.97 7.10 1ba9A20 HIS 120 HE1 0.23 -0.01 -0.08 -0.04 7.75 7.86 1ba9A20 GLU 121 H 0.13 0.66 0.14 -0.55 8.60 8.99 1ba9A20 GLU 121 HA 0.07 0.00 0.49 -0.75 4.29 4.10 1ba9A20 GLU 121 HB2 0.03 -0.10 -0.05 -0.04 2.09 1.94 1ba9A20 GLU 121 HB3 0.03 0.03 0.07 -0.04 1.99 2.07 1ba9A20 GLU 121 HG2 -0.02 0.06 -0.26 -0.04 2.34 2.08 1ba9A20 GLU 121 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.30 1ba9A20 LYS 122 H -0.03 0.09 -0.01 -0.55 8.42 7.91 1ba9A20 LYS 122 HA -0.32 0.19 0.82 -0.75 4.32 4.25 1ba9A20 LYS 122 HB2 -0.05 0.10 0.19 -0.04 1.87 2.07 1ba9A20 LYS 122 HB3 -0.07 -0.15 0.21 -0.04 1.79 1.74 1ba9A20 LYS 122 HG2 -0.04 -0.10 -0.01 -0.04 1.46 1.26 1ba9A20 LYS 122 HG3 -0.03 0.05 0.10 -0.04 1.46 1.54 1ba9A20 LYS 122 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.60 1ba9A20 LYS 122 HD3 -0.05 -0.04 0.06 -0.04 1.68 1.61 1ba9A20 LYS 122 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1ba9A20 LYS 122 HE3 -0.11 0.17 -0.21 -0.04 2.99 2.80 1ba9A20 ALA 123 H -0.10 0.06 0.16 -0.55 8.40 7.98 1ba9A20 ALA 123 HA -0.01 0.00 0.30 -0.75 4.34 3.88 1ba9A20 ALA 123 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 1ba9A20 ASP 124 H 0.09 0.21 0.03 -0.55 8.40 8.18 1ba9A20 ASP 124 HA 0.09 0.22 0.86 -0.75 4.63 5.04 1ba9A20 ASP 124 HB2 0.25 0.29 0.20 -0.04 2.71 3.41 1ba9A20 ASP 124 HB3 0.27 0.01 0.08 -0.04 2.70 3.03 1ba9A20 ASP 125 H 0.09 0.78 0.20 -0.55 8.40 8.92 1ba9A20 ASP 125 HA 0.05 0.19 0.40 -0.75 4.63 4.52 1ba9A20 ASP 125 HB2 0.05 -0.20 -0.06 -0.04 2.71 2.46 1ba9A20 ASP 125 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 1ba9A20 LEU 126 H 0.14 0.30 -0.75 -0.55 8.37 7.52 1ba9A20 LEU 126 HA -0.19 0.11 0.01 -0.75 4.35 3.53 1ba9A20 LEU 126 HB2 -0.03 0.13 -0.01 -0.04 1.64 1.69 1ba9A20 LEU 126 HB3 -0.09 -0.10 0.11 -0.04 1.64 1.51 1ba9A20 LEU 126 HG 0.03 0.02 -0.25 -0.04 1.64 1.40 1ba9A20 LEU 126 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1ba9A20 LEU 126 HD23 0.05 0.07 -0.08 -0.04 0.89 0.89 1ba9A20 GLY 127 H 0.17 -0.01 -0.47 -0.55 8.43 7.58 1ba9A20 GLY 127 HA2 0.15 -0.10 0.03 -0.51 4.01 3.58 1ba9A20 GLY 127 HA3 0.00 0.25 0.03 -0.51 4.01 3.78 1ba9A20 LYS 128 H 0.02 0.61 -0.63 -0.55 8.42 7.86 1ba9A20 LYS 128 HA -0.01 0.10 0.06 -0.75 4.32 3.72 1ba9A20 LYS 128 HB2 0.01 -0.02 0.06 -0.04 1.87 1.89 1ba9A20 LYS 128 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 1ba9A20 LYS 128 HG2 -0.01 0.07 0.00 -0.04 1.46 1.48 1ba9A20 LYS 128 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1ba9A20 LYS 128 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1ba9A20 LYS 128 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 1ba9A20 LYS 128 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1ba9A20 LYS 128 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ba9A20 GLY 129 H 0.02 -0.07 -0.50 -0.55 8.43 7.34 1ba9A20 GLY 129 HA2 0.01 0.15 0.44 -0.51 4.01 4.10 1ba9A20 GLY 129 HA3 0.01 -0.09 0.18 -0.51 4.01 3.59 1ba9A20 GLY 130 H 0.01 0.49 -0.13 -0.55 8.43 8.25 1ba9A20 GLY 130 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 1ba9A20 GLY 130 HA3 -0.00 0.17 0.38 -0.51 4.01 4.05 1ba9A20 ASN 131 H 0.00 -0.16 -0.08 -0.55 8.53 7.74 1ba9A20 ASN 131 HA 0.00 0.27 0.72 -0.75 4.76 5.00 1ba9A20 ASN 131 HB2 0.00 0.03 0.10 -0.04 2.88 2.96 1ba9A20 ASN 131 HB3 0.00 0.32 -0.30 -0.04 2.79 2.77 1ba9A20 ASN 131 HD21 0.00 -0.11 0.04 -0.04 7.03 6.92 1ba9A20 ASN 131 HD22 0.00 -0.05 -0.07 -0.04 7.74 7.58 1ba9A20 GLU 132 H -0.00 0.26 0.02 -0.55 8.60 8.33 1ba9A20 GLU 132 HA -0.00 0.12 0.37 -0.75 4.29 4.03 1ba9A20 GLU 132 HB2 -0.00 0.15 0.04 -0.04 2.09 2.23 1ba9A20 GLU 132 HB3 -0.00 0.07 0.08 -0.04 1.99 2.10 1ba9A20 GLU 132 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1ba9A20 GLU 132 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.26 1ba9A20 GLN 133 H -0.00 0.69 0.39 -0.55 8.47 8.99 1ba9A20 GLN 133 HA -0.02 0.14 0.29 -0.75 4.36 4.02 1ba9A20 GLN 133 HB2 -0.01 0.06 0.08 -0.04 2.15 2.24 1ba9A20 GLN 133 HB3 -0.00 0.10 0.15 -0.04 2.02 2.23 1ba9A20 GLN 133 HG2 0.00 0.12 0.03 -0.04 2.40 2.50 1ba9A20 GLN 133 HG3 -0.00 -0.07 -0.01 -0.04 2.39 2.26 1ba9A20 GLN 133 HE21 -0.00 0.16 -0.18 -0.04 6.97 6.90 1ba9A20 GLN 133 HE22 0.00 0.07 -0.05 -0.04 7.69 7.67 1ba9A20 SER 134 H -0.00 0.24 -0.49 -0.55 8.46 7.66 1ba9A20 SER 134 HA 0.01 -0.24 0.83 -0.75 4.49 4.34 1ba9A20 SER 134 HB2 0.01 -0.20 0.02 -0.04 3.95 3.74 1ba9A20 SER 134 HB3 0.04 0.01 -0.15 -0.04 3.93 3.79 1ba9A20 THR 135 H 0.01 -0.02 -0.25 -0.55 8.28 7.47 1ba9A20 THR 135 HA 0.04 0.15 0.32 -0.75 4.39 4.14 1ba9A20 THR 135 HB 0.00 0.06 0.12 -0.04 4.32 4.47 1ba9A20 THR 135 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 1ba9A20 LYS 136 H -0.03 0.26 -0.48 -0.55 8.42 7.61 1ba9A20 LYS 136 HA -0.04 0.12 0.70 -0.75 4.32 4.33 1ba9A20 LYS 136 HB2 -0.03 0.00 -0.08 -0.04 1.87 1.72 1ba9A20 LYS 136 HB3 -0.07 -0.08 0.02 -0.04 1.79 1.62 1ba9A20 LYS 136 HG2 -0.12 0.04 -0.15 -0.04 1.46 1.19 1ba9A20 LYS 136 HG3 -0.07 -0.02 0.01 -0.04 1.46 1.34 1ba9A20 LYS 136 HD2 -0.01 0.10 -0.07 -0.04 1.69 1.67 1ba9A20 LYS 136 HD3 -0.02 -0.07 -0.11 -0.04 1.68 1.44 1ba9A20 LYS 136 HE2 -0.02 -0.13 -0.07 -0.04 2.99 2.74 1ba9A20 LYS 136 HE3 0.01 0.11 -0.10 -0.04 2.99 2.98 1ba9A20 THR 137 H -0.15 0.23 -0.03 -0.55 8.28 7.77 1ba9A20 THR 137 HA -0.56 0.23 0.89 -0.75 4.39 4.21 1ba9A20 THR 137 HB -0.21 0.08 0.02 -0.04 4.32 4.17 1ba9A20 THR 137 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 1ba9A20 GLY 138 H -0.10 0.14 0.47 -0.55 8.43 8.40 1ba9A20 GLY 138 HA2 0.20 -0.07 0.36 -0.51 4.01 3.99 1ba9A20 GLY 138 HA3 0.17 0.11 0.79 -0.51 4.01 4.57 1ba9A20 ASN 139 H -0.03 0.23 0.05 -0.55 8.53 8.23 1ba9A20 ASN 139 HA -0.01 0.00 0.17 -0.75 4.76 4.18 1ba9A20 ASN 139 HB2 0.02 -0.22 -0.42 -0.04 2.88 2.22 1ba9A20 ASN 139 HB3 0.01 0.22 0.01 -0.04 2.79 2.99 1ba9A20 ASN 139 HD21 0.01 0.01 -0.07 -0.04 7.03 6.93 1ba9A20 ASN 139 HD22 0.00 0.05 -0.04 -0.04 7.74 7.72 1ba9A20 ALA 140 H -0.05 0.05 -1.10 -0.55 8.40 6.75 1ba9A20 ALA 140 HA -0.02 0.16 0.15 -0.75 4.34 3.88 1ba9A20 ALA 140 HB3 -0.11 0.01 -0.13 -0.04 1.41 1.14 1ba9A20 GLY 141 H -0.02 0.02 -0.17 -0.55 8.43 7.72 1ba9A20 GLY 141 HA2 0.04 -0.01 0.20 -0.51 4.01 3.73 1ba9A20 GLY 141 HA3 0.03 0.15 0.78 -0.51 4.01 4.45 1ba9A20 SER 142 H 0.05 0.12 0.14 -0.55 8.46 8.22 1ba9A20 SER 142 HA 0.06 0.08 0.21 -0.75 4.49 4.10 1ba9A20 SER 142 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1ba9A20 SER 142 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 1ba9A20 ARG 143 H -0.02 0.20 0.08 -0.55 8.46 8.17 1ba9A20 ARG 143 HA -0.19 0.01 0.73 -0.75 4.34 4.13 1ba9A20 ARG 143 HB2 -0.11 0.10 0.17 -0.04 1.90 2.02 1ba9A20 ARG 143 HB3 -0.24 0.06 0.02 -0.04 1.80 1.61 1ba9A20 ARG 143 HG2 -0.35 0.05 -0.07 -0.04 1.67 1.26 1ba9A20 ARG 143 HG3 -0.05 -0.07 -0.04 -0.04 1.67 1.47 1ba9A20 ARG 143 HD2 -0.11 -0.00 -0.03 -0.04 3.22 3.03 1ba9A20 ARG 143 HD3 -0.30 -0.03 -0.05 -0.04 3.22 2.79 1ba9A20 LEU 144 H -0.04 0.17 -0.19 -0.55 8.37 7.77 1ba9A20 LEU 144 HA -0.02 0.03 0.39 -0.75 4.35 3.99 1ba9A20 LEU 144 HB2 0.01 0.10 -0.15 -0.04 1.64 1.56 1ba9A20 LEU 144 HB3 -0.03 0.00 -0.19 -0.04 1.64 1.38 1ba9A20 LEU 144 HG 0.12 0.16 0.01 -0.04 1.64 1.89 1ba9A20 LEU 144 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1ba9A20 LEU 144 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.80 1ba9A20 ALA 145 H -0.13 0.06 -0.15 -0.55 8.40 7.64 1ba9A20 ALA 145 HA -0.07 0.28 0.68 -0.75 4.34 4.48 1ba9A20 ALA 145 HB3 -0.08 -0.01 -0.39 -0.04 1.41 0.89 1ba9A20 CYS 146 H -0.06 0.89 0.39 -0.55 8.50 9.17 1ba9A20 CYS 146 HA -0.09 0.22 0.88 -0.75 4.58 4.84 1ba9A20 CYS 146 HB2 -0.08 -0.09 -0.03 -0.04 2.97 2.73 1ba9A20 CYS 146 HB3 -0.14 -0.00 -0.14 -0.04 2.97 2.65 1ba9A20 GLY 147 H -0.00 0.60 0.34 -0.55 8.43 8.82 1ba9A20 GLY 147 HA2 -0.01 0.10 0.54 -0.51 4.01 4.13 1ba9A20 GLY 147 HA3 0.01 0.10 0.19 -0.51 4.01 3.80 1ba9A20 VAL 148 H -0.00 0.21 0.19 -0.55 8.24 8.09 1ba9A20 VAL 148 HA -0.00 0.21 0.88 -0.75 4.13 4.47 1ba9A20 VAL 148 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 1ba9A20 VAL 148 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 1ba9A20 VAL 148 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.82 1ba9A20 ILE 149 H -0.03 0.60 0.41 -0.55 8.25 8.67 1ba9A20 ILE 149 HA -0.01 0.22 0.86 -0.75 4.18 4.49 1ba9A20 ILE 149 HB -0.14 0.09 0.19 -0.04 1.89 1.99 1ba9A20 ILE 149 HG12 0.06 -0.06 -0.17 -0.04 1.49 1.28 1ba9A20 ILE 149 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 1ba9A20 ILE 149 HG23 -0.27 -0.02 -0.31 -0.04 0.93 0.29 1ba9A20 ILE 149 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.56 1ba9A20 GLY 150 H -0.02 0.77 0.44 -0.55 8.43 9.07 1ba9A20 GLY 150 HA2 -0.04 0.06 0.81 -0.51 4.01 4.33 1ba9A20 GLY 150 HA3 -0.02 0.07 0.31 -0.51 4.01 3.85 1ba9A20 ILE 151 H -0.02 0.11 0.18 -0.55 8.25 7.97 1ba9A20 ILE 151 HA -0.01 0.02 0.51 -0.75 4.18 3.95 1ba9A20 ILE 151 HB -0.00 0.00 0.12 -0.04 1.89 1.96 1ba9A20 ILE 151 HG12 -0.01 0.05 0.05 -0.04 1.49 1.54 1ba9A20 ILE 151 HG13 -0.02 -0.07 0.06 -0.04 1.21 1.14 1ba9A20 ILE 151 HG23 0.01 0.08 0.00 -0.04 0.93 0.98 1ba9A20 ILE 151 HD13 -0.01 -0.01 0.09 -0.04 0.88 0.91 1ba9A20 ALA 152 H 0.01 0.55 0.39 -0.55 8.40 8.79 1ba9A20 ALA 152 HA -0.00 0.12 0.65 -0.75 4.34 4.35 1ba9A20 ALA 152 HB3 -0.00 -0.04 -0.11 -0.04 1.41 1.22 1ba9A20 GLN 153 H 0.01 0.10 0.02 -0.55 8.47 8.05 1ba9A20 GLN 153 HA 0.02 0.22 0.64 -0.75 4.36 4.49 1ba9A20 GLN 153 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 1ba9A20 GLN 153 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 1ba9A20 GLN 153 HG2 0.01 0.04 -0.05 -0.04 2.40 2.35 1ba9A20 GLN 153 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1ba9A20 GLN 153 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 1ba9A20 GLN 153 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66