============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 16 0.900 60.690 -0.154 -2.202 -99.200 -91.000 TYR 27 0.840 60.229 3.118 0.156 -99.200 -91.000 TYR 34 0.840 64.242 -6.425 6.692 -99.200 -91.000 TYR 43 0.840 71.100 -8.330 4.974 -99.200 -91.000 TRP 56 1.040 60.791 -7.251 1.242 -99.200 -91.000 TRP6 56 1.020 59.520 -6.756 3.213 -99.200 -91.000 TRP 77 1.040 63.371 7.899 2.360 -99.200 -91.000 TRP6 77 1.020 62.696 6.525 0.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvvA18 GLU 1 HA -0.02 -0.03 0.15 -0.75 4.29 3.65 1dvvA18 GLU 1 HB2 -0.03 -0.12 0.13 -0.04 2.09 2.02 1dvvA18 GLU 1 HB3 -0.03 0.03 0.05 -0.04 1.99 2.00 1dvvA18 GLU 1 HG2 -0.05 0.00 -0.14 -0.04 2.34 2.12 1dvvA18 GLU 1 HG3 -0.07 0.00 -0.11 -0.04 2.34 2.13 1dvvA18 ASP 2 H -0.02 0.04 0.12 -0.55 8.40 7.99 1dvvA18 ASP 2 HA -0.01 0.23 0.59 -0.75 4.63 4.68 1dvvA18 ASP 2 HB2 -0.01 -0.12 0.15 -0.04 2.71 2.69 1dvvA18 ASP 2 HB3 0.03 0.03 0.13 -0.04 2.70 2.85 1dvvA18 PRO 3 HA -0.23 0.09 0.31 -0.51 4.44 4.11 1dvvA18 PRO 3 HB2 -0.18 0.05 -0.04 -0.04 2.28 2.07 1dvvA18 PRO 3 HB3 -0.08 0.08 0.06 -0.04 2.02 2.04 1dvvA18 PRO 3 HG2 0.23 0.08 0.06 -0.04 2.03 2.35 1dvvA18 PRO 3 HG3 0.06 0.08 0.07 -0.04 2.03 2.21 1dvvA18 PRO 3 HD2 0.06 0.08 0.23 -0.04 3.68 4.01 1dvvA18 PRO 3 HD3 0.01 0.26 0.25 -0.04 3.65 4.13 1dvvA18 GLU 4 H -0.07 0.08 -0.53 -0.55 8.60 7.53 1dvvA18 GLU 4 HA -0.39 0.11 0.39 -0.75 4.29 3.65 1dvvA18 GLU 4 HB2 0.29 0.07 0.04 -0.04 2.09 2.45 1dvvA18 GLU 4 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 1dvvA18 GLU 4 HG2 0.05 -0.00 -0.25 -0.04 2.34 2.09 1dvvA18 GLU 4 HG3 0.27 0.01 -0.00 -0.04 2.34 2.58 1dvvA18 VAL 5 H -0.11 0.21 -0.18 -0.55 8.24 7.61 1dvvA18 VAL 5 HA -0.08 0.07 0.39 -0.75 4.13 3.75 1dvvA18 VAL 5 HB -0.09 0.19 0.15 -0.04 2.12 2.33 1dvvA18 VAL 5 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.82 1dvvA18 VAL 5 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.94 1dvvA18 LEU 6 H -0.19 0.33 -0.16 -0.55 8.37 7.81 1dvvA18 LEU 6 HA -0.13 0.04 0.37 -0.75 4.35 3.88 1dvvA18 LEU 6 HB2 -0.14 -0.00 0.02 -0.04 1.64 1.48 1dvvA18 LEU 6 HB3 -0.14 0.05 0.03 -0.04 1.64 1.54 1dvvA18 LEU 6 HG -0.40 0.14 0.03 -0.04 1.64 1.37 1dvvA18 LEU 6 HD13 -0.25 -0.01 -0.35 -0.04 0.93 0.28 1dvvA18 LEU 6 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.63 1dvvA18 ALA 7 H -0.52 0.36 -0.52 -0.55 8.40 7.18 1dvvA18 ALA 7 HA -0.48 0.02 0.37 -0.75 4.34 3.50 1dvvA18 ALA 7 HB3 -1.65 0.08 0.12 -0.04 1.41 -0.08 1dvvA18 LYS 8 H -0.21 0.44 -0.53 -0.55 8.42 7.56 1dvvA18 LYS 8 HA -0.02 -0.06 0.59 -0.75 4.32 4.07 1dvvA18 LYS 8 HB2 -0.05 0.12 0.16 -0.04 1.87 2.05 1dvvA18 LYS 8 HB3 -0.06 0.07 0.19 -0.04 1.79 1.96 1dvvA18 LYS 8 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1dvvA18 LYS 8 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1dvvA18 LYS 8 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 1dvvA18 LYS 8 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 1dvvA18 LYS 8 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 1dvvA18 LYS 8 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dvvA18 ASN 9 H -0.09 0.43 0.09 -0.55 8.53 8.41 1dvvA18 ASN 9 HA -0.03 0.06 0.39 -0.75 4.76 4.42 1dvvA18 ASN 9 HB2 -0.06 0.04 0.06 -0.04 2.88 2.87 1dvvA18 ASN 9 HB3 -0.04 -0.00 0.09 -0.04 2.79 2.79 1dvvA18 ASN 9 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 1dvvA18 ASN 9 HD22 -0.03 0.02 0.02 -0.04 7.74 7.71 1dvvA18 LYS 10 H -0.09 0.23 -0.62 -0.55 8.42 7.39 1dvvA18 LYS 10 HA -0.03 0.09 0.52 -0.75 4.32 4.14 1dvvA18 LYS 10 HB2 -0.09 -0.03 0.03 -0.04 1.87 1.74 1dvvA18 LYS 10 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1dvvA18 LYS 10 HG2 -0.09 0.05 0.00 -0.04 1.46 1.38 1dvvA18 LYS 10 HG3 -0.12 -0.08 -0.10 -0.04 1.46 1.12 1dvvA18 LYS 10 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1dvvA18 LYS 10 HD3 -0.05 0.02 -0.13 -0.04 1.68 1.49 1dvvA18 LYS 10 HE2 -0.07 -0.01 -0.07 -0.04 2.99 2.80 1dvvA18 LYS 10 HE3 -0.05 -0.07 -0.08 -0.04 2.99 2.75 1dvvA18 GLY 11 H -0.02 0.29 -0.37 -0.55 8.43 7.78 1dvvA18 GLY 11 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 1dvvA18 GLY 11 HA3 0.01 0.20 0.70 -0.51 4.01 4.41 1dvvA18 CYS 12 H 0.02 0.33 0.07 -0.55 8.50 8.37 1dvvA18 CYS 12 HA 0.26 0.13 0.48 -0.75 4.58 4.69 1dvvA18 CYS 12 HB2 0.03 0.02 0.20 -0.04 2.97 3.17 1dvvA18 CYS 12 HB3 0.47 -0.02 0.06 -0.04 2.97 3.43 1dvvA18 MET 13 H 0.16 0.34 0.02 -0.55 8.47 8.44 1dvvA18 MET 13 HA 0.41 0.05 0.36 -0.75 4.52 4.59 1dvvA18 MET 13 HB2 0.13 0.01 0.04 -0.04 2.15 2.29 1dvvA18 MET 13 HB3 0.17 0.03 0.08 -0.04 2.03 2.27 1dvvA18 MET 13 HG2 0.44 -0.02 -0.11 -0.04 2.63 2.90 1dvvA18 MET 13 HG3 0.26 0.01 -0.04 -0.04 2.56 2.75 1dvvA18 MET 13 HE3 0.18 -0.01 0.04 -0.04 2.10 2.27 1dvvA18 ALA 14 H 0.10 0.15 -1.09 -0.55 8.40 7.01 1dvvA18 ALA 14 HA 0.03 0.09 0.55 -0.75 4.34 4.25 1dvvA18 ALA 14 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1dvvA18 CYS 15 H 0.01 0.25 -0.01 -0.55 8.50 8.20 1dvvA18 CYS 15 HA -0.10 0.13 0.86 -0.75 4.58 4.71 1dvvA18 CYS 15 HB2 -0.16 0.10 0.11 -0.04 2.97 2.97 1dvvA18 CYS 15 HB3 -0.27 -0.07 0.01 -0.04 2.97 2.60 1dvvA18 HIS 16 H 0.00 0.26 0.05 -0.55 8.41 8.18 1dvvA18 HIS 16 HA -0.37 0.16 0.60 -0.75 4.63 4.27 1dvvA18 HIS 16 HB2 -0.21 0.27 0.08 -0.04 3.26 3.36 1dvvA18 HIS 16 HB3 -1.88 -0.14 -0.10 -0.04 3.20 1.03 1dvvA18 HIS 16 HD2 -0.61 0.19 -0.29 -0.04 6.97 6.21 1dvvA18 HIS 16 HE1 0.01 0.02 -0.04 -0.04 7.75 7.70 1dvvA18 ALA 17 H -0.31 0.25 -0.00 -0.55 8.40 7.78 1dvvA18 ALA 17 HA -0.02 0.24 0.79 -0.75 4.34 4.59 1dvvA18 ALA 17 HB3 -0.08 0.08 -0.06 -0.04 1.41 1.31 1dvvA18 ILE 18 H 0.06 0.30 0.12 -0.55 8.25 8.18 1dvvA18 ILE 18 HA 0.06 0.02 0.42 -0.75 4.18 3.93 1dvvA18 ILE 18 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1dvvA18 ILE 18 HG12 0.12 -0.05 0.13 -0.04 1.49 1.66 1dvvA18 ILE 18 HG13 0.05 0.06 0.07 -0.04 1.21 1.34 1dvvA18 ILE 18 HG23 -0.03 0.04 -0.04 -0.04 0.93 0.86 1dvvA18 ILE 18 HD13 -0.09 0.02 0.08 -0.04 0.88 0.84 1dvvA18 ASP 19 H -0.04 -0.15 -0.69 -0.55 8.40 6.98 1dvvA18 ASP 19 HA -0.05 0.03 0.59 -0.75 4.63 4.44 1dvvA18 ASP 19 HB2 -0.03 0.17 -0.16 -0.04 2.71 2.65 1dvvA18 ASP 19 HB3 -0.02 -0.04 -0.13 -0.04 2.70 2.47 1dvvA18 THR 20 H -0.07 -0.07 0.03 -0.55 8.28 7.62 1dvvA18 THR 20 HA -0.04 0.26 0.86 -0.75 4.39 4.72 1dvvA18 THR 20 HB -0.05 0.06 -0.05 -0.04 4.32 4.24 1dvvA18 THR 20 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 1dvvA18 LYS 21 H -0.05 0.17 0.05 -0.55 8.42 8.04 1dvvA18 LYS 21 HA -0.10 0.18 0.90 -0.75 4.32 4.55 1dvvA18 LYS 21 HB2 -0.04 -0.06 -0.03 -0.04 1.87 1.71 1dvvA18 LYS 21 HB3 -0.04 0.02 0.23 -0.04 1.79 1.96 1dvvA18 LYS 21 HG2 -0.04 0.07 -0.05 -0.04 1.46 1.39 1dvvA18 LYS 21 HG3 -0.07 0.02 -0.04 -0.04 1.46 1.33 1dvvA18 LYS 21 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 1dvvA18 LYS 21 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1dvvA18 LYS 21 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1dvvA18 LYS 21 HE3 -0.01 0.05 -0.08 -0.04 2.99 2.91 1dvvA18 MET 22 H -0.11 0.18 -0.15 -0.55 8.47 7.84 1dvvA18 MET 22 HA -0.06 0.12 0.65 -0.75 4.52 4.48 1dvvA18 MET 22 HB2 -0.12 0.12 -0.03 -0.04 2.15 2.08 1dvvA18 MET 22 HB3 -0.08 0.03 0.12 -0.04 2.03 2.06 1dvvA18 MET 22 HG2 -0.05 -0.03 -0.23 -0.04 2.63 2.28 1dvvA18 MET 22 HG3 -0.06 -0.09 -0.26 -0.04 2.56 2.12 1dvvA18 MET 22 HE3 -0.02 -0.00 -0.20 -0.04 2.10 1.83 1dvvA18 VAL 23 H -0.13 0.28 0.23 -0.55 8.24 8.07 1dvvA18 VAL 23 HA -0.08 0.10 0.64 -0.75 4.13 4.04 1dvvA18 VAL 23 HB -0.15 -0.00 0.25 -0.04 2.12 2.17 1dvvA18 VAL 23 HG13 -0.09 -0.01 -0.00 -0.04 0.97 0.83 1dvvA18 VAL 23 HG23 -0.06 -0.01 0.03 -0.04 0.95 0.87 1dvvA18 GLY 24 H -0.28 0.34 0.12 -0.55 8.43 8.06 1dvvA18 GLY 24 HA2 -0.23 0.22 0.82 -0.51 4.01 4.31 1dvvA18 GLY 24 HA3 -0.54 -0.01 0.20 -0.51 4.01 3.15 1dvvA18 PRO 25 HA -0.31 0.03 0.38 -0.51 4.44 4.04 1dvvA18 PRO 25 HB2 -1.25 0.07 -0.08 -0.04 2.28 0.98 1dvvA18 PRO 25 HB3 -0.82 0.03 0.02 -0.04 2.02 1.22 1dvvA18 PRO 25 HG2 -2.66 0.04 0.02 -0.04 2.03 -0.61 1dvvA18 PRO 25 HG3 -1.32 0.03 0.03 -0.04 2.03 0.72 1dvvA18 PRO 25 HD2 -0.38 0.10 0.14 -0.04 3.68 3.50 1dvvA18 PRO 25 HD3 -0.35 0.18 0.17 -0.04 3.65 3.61 1dvvA18 ALA 26 H -0.21 0.13 0.19 -0.55 8.40 7.97 1dvvA18 ALA 26 HA -0.23 -0.10 0.50 -0.75 4.34 3.75 1dvvA18 ALA 26 HB3 -0.11 -0.08 0.01 -0.04 1.41 1.18 1dvvA18 TYR 27 H -0.29 0.17 -0.12 -0.55 8.29 7.50 1dvvA18 TYR 27 HA -0.40 0.10 0.37 -0.75 4.56 3.87 1dvvA18 TYR 27 HB2 -0.32 -0.10 0.13 -0.04 3.06 2.72 1dvvA18 TYR 27 HB3 -0.49 0.11 0.07 -0.04 2.98 2.63 1dvvA18 TYR 27 HD2 -0.44 -0.03 -0.05 -0.04 7.15 6.59 1dvvA18 TYR 27 HE2 -0.13 0.02 -0.14 -0.04 6.85 6.56 1dvvA18 LYS 28 H -0.05 0.43 0.02 -0.55 8.42 8.26 1dvvA18 LYS 28 HA -0.06 0.04 0.34 -0.75 4.32 3.89 1dvvA18 LYS 28 HB2 -0.05 0.39 0.28 -0.04 1.87 2.45 1dvvA18 LYS 28 HB3 -0.04 -0.13 0.11 -0.04 1.79 1.69 1dvvA18 LYS 28 HG2 -0.04 -0.13 0.00 -0.04 1.46 1.26 1dvvA18 LYS 28 HG3 -0.03 0.10 -0.01 -0.04 1.46 1.48 1dvvA18 LYS 28 HD2 -0.01 -0.02 -0.38 -0.04 1.69 1.24 1dvvA18 LYS 28 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1dvvA18 LYS 28 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.98 1dvvA18 LYS 28 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1dvvA18 ASP 29 H -0.07 0.10 -0.39 -0.55 8.40 7.49 1dvvA18 ASP 29 HA 0.03 0.01 0.32 -0.75 4.63 4.24 1dvvA18 ASP 29 HB2 -0.15 0.11 -0.03 -0.04 2.71 2.60 1dvvA18 ASP 29 HB3 -0.07 0.01 -0.08 -0.04 2.70 2.52 1dvvA18 VAL 30 H -0.13 0.51 -0.48 -0.55 8.24 7.59 1dvvA18 VAL 30 HA 0.28 -0.01 0.36 -0.75 4.13 4.01 1dvvA18 VAL 30 HB -0.07 0.21 0.15 -0.04 2.12 2.37 1dvvA18 VAL 30 HG13 0.07 -0.04 -0.07 -0.04 0.97 0.90 1dvvA18 VAL 30 HG23 -0.48 -0.07 -0.11 -0.04 0.95 0.25 1dvvA18 ALA 31 H 0.03 0.54 -0.21 -0.55 8.40 8.21 1dvvA18 ALA 31 HA 0.12 -0.01 0.43 -0.75 4.34 4.12 1dvvA18 ALA 31 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1dvvA18 ALA 32 H 0.11 0.39 -0.28 -0.55 8.40 8.08 1dvvA18 ALA 32 HA 0.07 0.02 0.45 -0.75 4.34 4.13 1dvvA18 ALA 32 HB3 0.08 0.03 0.09 -0.04 1.41 1.58 1dvvA18 LYS 33 H 0.32 0.38 -0.22 -0.55 8.42 8.34 1dvvA18 LYS 33 HA 0.09 0.09 0.58 -0.75 4.32 4.33 1dvvA18 LYS 33 HB2 0.31 -0.03 0.07 -0.04 1.87 2.18 1dvvA18 LYS 33 HB3 0.61 0.07 0.13 -0.04 1.79 2.56 1dvvA18 LYS 33 HG2 -0.46 0.01 -0.03 -0.04 1.46 0.93 1dvvA18 LYS 33 HG3 -0.16 0.02 -0.23 -0.04 1.46 1.04 1dvvA18 LYS 33 HD2 -0.06 0.01 0.08 -0.04 1.69 1.67 1dvvA18 LYS 33 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 1dvvA18 LYS 33 HE2 -0.17 -0.01 0.01 -0.04 2.99 2.78 1dvvA18 LYS 33 HE3 -0.35 0.04 -0.00 -0.04 2.99 2.63 1dvvA18 TYR 34 H 0.44 0.31 -0.16 -0.55 8.29 8.32 1dvvA18 TYR 34 HA -0.01 0.11 0.52 -0.75 4.56 4.43 1dvvA18 TYR 34 HB2 0.12 0.23 0.14 -0.04 3.06 3.51 1dvvA18 TYR 34 HB3 0.06 -0.18 0.03 -0.04 2.98 2.85 1dvvA18 TYR 34 HD2 0.07 -0.08 -0.04 -0.04 7.15 7.05 1dvvA18 TYR 34 HE2 -0.25 -0.01 -0.06 -0.04 6.85 6.49 1dvvA18 ALA 35 H 0.14 0.10 -0.67 -0.55 8.40 7.42 1dvvA18 ALA 35 HA 0.07 -0.17 0.39 -0.75 4.34 3.88 1dvvA18 ALA 35 HB3 0.05 0.06 0.10 -0.04 1.41 1.57 1dvvA18 GLY 36 H 0.03 -0.01 0.21 -0.55 8.43 8.11 1dvvA18 GLY 36 HA2 0.01 -0.09 0.38 -0.51 4.01 3.80 1dvvA18 GLY 36 HA3 -0.00 0.17 0.69 -0.51 4.01 4.35 1dvvA18 GLN 37 H 0.02 0.09 0.22 -0.55 8.47 8.25 1dvvA18 GLN 37 HA -0.02 0.22 0.77 -0.75 4.36 4.57 1dvvA18 GLN 37 HB2 0.05 0.11 0.00 -0.04 2.15 2.27 1dvvA18 GLN 37 HB3 0.03 -0.27 -0.03 -0.04 2.02 1.72 1dvvA18 GLN 37 HG2 -0.07 0.20 0.09 -0.04 2.40 2.57 1dvvA18 GLN 37 HG3 -0.07 0.23 -0.13 -0.04 2.39 2.38 1dvvA18 GLN 37 HE21 -0.13 0.06 0.02 -0.04 6.97 6.88 1dvvA18 GLN 37 HE22 -0.17 -0.02 -0.05 -0.04 7.69 7.42 1dvvA18 ALA 38 H -0.01 0.26 0.06 -0.55 8.40 8.16 1dvvA18 ALA 38 HA 0.01 0.13 0.57 -0.75 4.34 4.30 1dvvA18 ALA 38 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 1dvvA18 GLY 39 H 0.04 0.24 -0.56 -0.55 8.43 7.60 1dvvA18 GLY 39 HA2 0.05 -0.00 0.31 -0.51 4.01 3.85 1dvvA18 GLY 39 HA3 0.05 0.28 0.90 -0.51 4.01 4.72 1dvvA18 ALA 40 H 0.07 0.17 0.08 -0.55 8.40 8.18 1dvvA18 ALA 40 HA 0.18 0.14 0.41 -0.75 4.34 4.32 1dvvA18 ALA 40 HB3 0.19 0.06 0.06 -0.04 1.41 1.68 1dvvA18 GLU 41 H 0.09 0.04 -0.27 -0.55 8.60 7.91 1dvvA18 GLU 41 HA 0.08 0.14 0.42 -0.75 4.29 4.18 1dvvA18 GLU 41 HB2 0.06 -0.04 0.05 -0.04 2.09 2.12 1dvvA18 GLU 41 HB3 0.05 0.07 0.00 -0.04 1.99 2.08 1dvvA18 GLU 41 HG2 0.05 0.06 -0.02 -0.04 2.34 2.38 1dvvA18 GLU 41 HG3 0.06 0.06 -0.13 -0.04 2.34 2.28 1dvvA18 ALA 42 H 0.09 0.10 -0.25 -0.55 8.40 7.79 1dvvA18 ALA 42 HA 0.06 0.08 0.41 -0.75 4.34 4.12 1dvvA18 ALA 42 HB3 0.08 0.07 0.10 -0.04 1.41 1.61 1dvvA18 TYR 43 H 0.23 0.34 -0.16 -0.55 8.29 8.15 1dvvA18 TYR 43 HA 0.05 0.08 0.46 -0.75 4.56 4.40 1dvvA18 TYR 43 HB2 0.06 0.02 0.07 -0.04 3.06 3.17 1dvvA18 TYR 43 HB3 0.12 0.08 0.05 -0.04 2.98 3.18 1dvvA18 TYR 43 HD2 0.11 0.01 -0.13 -0.04 7.15 7.10 1dvvA18 TYR 43 HE2 0.07 0.03 -0.05 -0.04 6.85 6.85 1dvvA18 LEU 44 H 0.19 0.26 -0.46 -0.55 8.37 7.81 1dvvA18 LEU 44 HA 0.10 0.07 0.43 -0.75 4.35 4.20 1dvvA18 LEU 44 HB2 0.10 0.01 0.33 -0.04 1.64 2.04 1dvvA18 LEU 44 HB3 0.06 -0.07 0.07 -0.04 1.64 1.65 1dvvA18 LEU 44 HG 0.16 -0.00 0.05 -0.04 1.64 1.81 1dvvA18 LEU 44 HD13 0.04 -0.07 -0.14 -0.04 0.93 0.72 1dvvA18 LEU 44 HD23 -0.14 -0.00 0.00 -0.04 0.89 0.71 1dvvA18 ALA 45 H 0.05 0.31 -0.51 -0.55 8.40 7.69 1dvvA18 ALA 45 HA 0.02 0.19 0.33 -0.75 4.34 4.13 1dvvA18 ALA 45 HB3 0.02 0.07 0.04 -0.04 1.41 1.50 1dvvA18 GLN 46 H -0.06 0.33 -0.20 -0.55 8.47 7.98 1dvvA18 GLN 46 HA -0.06 0.06 0.53 -0.75 4.36 4.14 1dvvA18 GLN 46 HB2 -0.08 -0.04 0.09 -0.04 2.15 2.09 1dvvA18 GLN 46 HB3 -0.22 0.06 0.20 -0.04 2.02 2.01 1dvvA18 GLN 46 HG2 -0.30 0.08 -0.37 -0.04 2.40 1.78 1dvvA18 GLN 46 HG3 -0.11 -0.03 0.03 -0.04 2.39 2.24 1dvvA18 GLN 46 HE21 -0.04 -0.02 -0.00 -0.04 6.97 6.87 1dvvA18 GLN 46 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1dvvA18 ARG 47 H -0.14 0.34 -0.34 -0.55 8.46 7.77 1dvvA18 ARG 47 HA -0.09 0.18 0.54 -0.75 4.34 4.21 1dvvA18 ARG 47 HB2 -0.05 0.13 0.15 -0.04 1.90 2.08 1dvvA18 ARG 47 HB3 0.06 -0.03 -0.03 -0.04 1.80 1.76 1dvvA18 ARG 47 HG2 -0.64 -0.04 -0.10 -0.04 1.67 0.84 1dvvA18 ARG 47 HG3 0.07 -0.03 -0.07 -0.04 1.67 1.60 1dvvA18 ARG 47 HD2 0.09 -0.03 -0.12 -0.04 3.22 3.12 1dvvA18 ARG 47 HD3 -0.04 0.08 -0.12 -0.04 3.22 3.11 1dvvA18 ILE 48 H -0.01 0.16 -0.46 -0.55 8.25 7.39 1dvvA18 ILE 48 HA 0.07 0.13 0.63 -0.75 4.18 4.25 1dvvA18 ILE 48 HB 0.03 0.07 0.30 -0.04 1.89 2.25 1dvvA18 ILE 48 HG12 0.12 -0.07 0.01 -0.04 1.49 1.50 1dvvA18 ILE 48 HG13 0.07 0.02 0.05 -0.04 1.21 1.31 1dvvA18 ILE 48 HG23 0.06 -0.03 -0.07 -0.04 0.93 0.85 1dvvA18 ILE 48 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.82 1dvvA18 LYS 49 H -0.00 0.28 -0.18 -0.55 8.42 7.96 1dvvA18 LYS 49 HA 0.01 0.06 0.63 -0.75 4.32 4.27 1dvvA18 LYS 49 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 1dvvA18 LYS 49 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 1dvvA18 LYS 49 HG2 -0.00 0.06 0.02 -0.04 1.46 1.50 1dvvA18 LYS 49 HG3 -0.00 0.15 -0.05 -0.04 1.46 1.51 1dvvA18 LYS 49 HD2 -0.01 -0.22 -0.03 -0.04 1.69 1.40 1dvvA18 LYS 49 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1dvvA18 LYS 49 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1dvvA18 LYS 49 HE3 -0.01 0.10 -0.11 -0.04 2.99 2.93 1dvvA18 ASN 50 H -0.01 0.01 -0.44 -0.55 8.53 7.55 1dvvA18 ASN 50 HA 0.00 0.13 0.88 -0.75 4.76 5.02 1dvvA18 ASN 50 HB2 -0.03 0.10 0.10 -0.04 2.88 3.01 1dvvA18 ASN 50 HB3 -0.02 0.13 0.04 -0.04 2.79 2.90 1dvvA18 ASN 50 HD21 0.00 0.09 0.12 -0.04 7.03 7.20 1dvvA18 ASN 50 HD22 -0.00 -0.09 0.05 -0.04 7.74 7.66 1dvvA18 GLY 51 H 0.02 -0.14 -0.41 -0.55 8.43 7.36 1dvvA18 GLY 51 HA2 0.06 0.10 0.39 -0.51 4.01 4.05 1dvvA18 GLY 51 HA3 0.04 0.24 0.03 -0.51 4.01 3.81 1dvvA18 SER 52 H 0.07 0.05 0.33 -0.55 8.46 8.36 1dvvA18 SER 52 HA 0.04 0.04 0.37 -0.75 4.49 4.19 1dvvA18 SER 52 HB2 0.05 -0.04 -0.76 -0.04 3.95 3.16 1dvvA18 SER 52 HB3 0.07 0.03 -0.04 -0.04 3.93 3.95 1dvvA18 GLN 53 H 0.05 0.15 0.14 -0.55 8.47 8.27 1dvvA18 GLN 53 HA 0.09 0.14 0.86 -0.75 4.36 4.69 1dvvA18 GLN 53 HB2 0.05 0.09 0.10 -0.04 2.15 2.35 1dvvA18 GLN 53 HB3 0.04 0.02 0.07 -0.04 2.02 2.12 1dvvA18 GLN 53 HG2 0.04 -0.09 -0.01 -0.04 2.40 2.30 1dvvA18 GLN 53 HG3 0.03 0.03 0.00 -0.04 2.39 2.41 1dvvA18 GLN 53 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 1dvvA18 GLN 53 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1dvvA18 GLY 54 H 0.06 0.27 0.10 -0.55 8.43 8.32 1dvvA18 GLY 54 HA2 0.02 0.02 0.22 -0.51 4.01 3.76 1dvvA18 GLY 54 HA3 0.03 0.09 0.38 -0.51 4.01 3.99 1dvvA18 VAL 55 H 0.09 -0.07 -0.59 -0.55 8.24 7.12 1dvvA18 VAL 55 HA -0.07 0.18 0.59 -0.75 4.13 4.07 1dvvA18 VAL 55 HB 0.31 -0.14 0.10 -0.04 2.12 2.35 1dvvA18 VAL 55 HG13 0.08 0.00 -0.10 -0.04 0.97 0.92 1dvvA18 VAL 55 HG23 0.14 0.11 -0.31 -0.04 0.95 0.85 1dvvA18 TRP 56 H 0.28 -0.04 0.10 -0.55 7.97 7.76 1dvvA18 TRP 56 HA 0.07 0.24 0.85 -0.75 4.62 5.02 1dvvA18 TRP 56 HB2 0.04 -0.01 0.10 -0.04 3.23 3.32 1dvvA18 TRP 56 HB3 0.04 0.01 -0.00 -0.04 3.23 3.24 1dvvA18 TRP 56 HD1 0.07 -0.01 -0.06 -0.04 7.22 7.18 1dvvA18 TRP 56 HE1 0.01 0.00 -0.07 -0.04 10.20 10.10 1dvvA18 TRP 56 HE3 0.06 -0.02 0.00 -0.04 7.59 7.59 1dvvA18 TRP 56 HZ2 -0.09 0.01 0.02 -0.04 7.44 7.34 1dvvA18 TRP 56 HZ3 0.07 -0.01 -0.06 -0.04 7.13 7.09 1dvvA18 TRP 56 HH2 0.13 0.04 0.04 -0.04 7.19 7.36 1dvvA18 GLY 57 H 0.23 0.01 0.15 -0.55 8.43 8.28 1dvvA18 GLY 57 HA2 0.09 0.16 0.42 -0.51 4.01 4.18 1dvvA18 GLY 57 HA3 0.11 0.11 0.34 -0.51 4.01 4.06 1dvvA18 PRO 58 HA 0.04 0.03 0.42 -0.51 4.44 4.43 1dvvA18 PRO 58 HB2 0.03 0.07 0.07 -0.04 2.28 2.40 1dvvA18 PRO 58 HB3 0.03 0.02 0.15 -0.04 2.02 2.17 1dvvA18 PRO 58 HG2 0.03 0.07 0.06 -0.04 2.03 2.14 1dvvA18 PRO 58 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1dvvA18 PRO 58 HD2 0.05 0.17 0.16 -0.04 3.68 4.02 1dvvA18 PRO 58 HD3 0.05 0.15 0.21 -0.04 3.65 4.02 1dvvA18 ILE 59 H 0.07 -0.05 -0.92 -0.55 8.25 6.80 1dvvA18 ILE 59 HA 0.03 0.21 0.83 -0.75 4.18 4.49 1dvvA18 ILE 59 HB 0.03 -0.04 0.15 -0.04 1.89 1.99 1dvvA18 ILE 59 HG12 0.01 0.05 -0.18 -0.04 1.49 1.34 1dvvA18 ILE 59 HG13 0.03 -0.16 -0.14 -0.04 1.21 0.90 1dvvA18 ILE 59 HG23 -0.01 0.07 -0.01 -0.04 0.93 0.93 1dvvA18 ILE 59 HD13 -0.01 0.03 0.01 -0.04 0.88 0.88 1dvvA18 PRO 60 HA 0.09 0.18 0.37 -0.51 4.44 4.57 1dvvA18 PRO 60 HB2 0.04 0.10 -0.28 -0.04 2.28 2.10 1dvvA18 PRO 60 HB3 0.05 -0.13 -0.56 -0.04 2.02 1.35 1dvvA18 PRO 60 HG2 0.03 0.05 0.00 -0.04 2.03 2.07 1dvvA18 PRO 60 HG3 0.04 -0.05 0.01 -0.04 2.03 1.98 1dvvA18 PRO 60 HD2 0.03 0.17 0.24 -0.04 3.68 4.09 1dvvA18 PRO 60 HD3 0.04 0.02 -0.55 -0.04 3.65 3.13 1dvvA18 MET 61 H 0.10 0.31 0.34 -0.55 8.47 8.68 1dvvA18 MET 61 HA 0.03 0.13 0.51 -0.75 4.52 4.43 1dvvA18 MET 61 HB2 0.11 -0.01 0.17 -0.04 2.15 2.38 1dvvA18 MET 61 HB3 0.10 -0.18 0.28 -0.04 2.03 2.19 1dvvA18 MET 61 HG2 0.05 0.19 -0.07 -0.04 2.63 2.77 1dvvA18 MET 61 HG3 0.11 -0.08 0.02 -0.04 2.56 2.57 1dvvA18 MET 61 HE3 0.15 -0.03 0.03 -0.04 2.10 2.21 1dvvA18 PRO 62 HA 0.02 0.08 0.34 -0.51 4.44 4.37 1dvvA18 PRO 62 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 1dvvA18 PRO 62 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 1dvvA18 PRO 62 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1dvvA18 PRO 62 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1dvvA18 PRO 62 HD2 0.01 0.03 0.19 -0.04 3.68 3.86 1dvvA18 PRO 62 HD3 0.00 0.30 0.27 -0.04 3.65 4.18 1dvvA18 PRO 63 HA 0.02 -0.06 -0.25 -0.51 4.44 3.65 1dvvA18 PRO 63 HB2 0.01 -0.03 -0.05 -0.04 2.28 2.16 1dvvA18 PRO 63 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 1dvvA18 PRO 63 HG2 0.01 -0.10 0.06 -0.04 2.03 1.95 1dvvA18 PRO 63 HG3 0.01 0.19 0.10 -0.04 2.03 2.29 1dvvA18 PRO 63 HD2 0.01 -0.02 0.15 -0.04 3.68 3.78 1dvvA18 PRO 63 HD3 0.02 0.24 0.16 -0.04 3.65 4.03 1dvvA18 ASN 64 H 0.02 0.19 0.05 -0.55 8.53 8.24 1dvvA18 ASN 64 HA 0.01 0.18 0.78 -0.75 4.76 4.97 1dvvA18 ASN 64 HB2 0.02 -0.02 0.10 -0.04 2.88 2.94 1dvvA18 ASN 64 HB3 0.01 -0.08 0.10 -0.04 2.79 2.79 1dvvA18 ASN 64 HD21 0.04 0.01 -0.08 -0.04 7.03 6.96 1dvvA18 ASN 64 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 1dvvA18 ALA 65 H -0.00 0.19 0.09 -0.55 8.40 8.13 1dvvA18 ALA 65 HA -0.00 0.18 0.54 -0.75 4.34 4.31 1dvvA18 ALA 65 HB3 -0.01 0.00 0.14 -0.04 1.41 1.50 1dvvA18 VAL 66 H -0.00 0.28 -0.85 -0.55 8.24 7.12 1dvvA18 VAL 66 HA -0.02 0.03 0.57 -0.75 4.13 3.96 1dvvA18 VAL 66 HB -0.02 -0.11 -0.18 -0.04 2.12 1.77 1dvvA18 VAL 66 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1dvvA18 VAL 66 HG23 0.01 0.05 -0.05 -0.04 0.95 0.91 1dvvA18 SER 67 H -0.01 0.21 0.17 -0.55 8.46 8.28 1dvvA18 SER 67 HA -0.01 0.12 0.31 -0.75 4.49 4.16 1dvvA18 SER 67 HB2 -0.01 0.13 0.20 -0.04 3.95 4.22 1dvvA18 SER 67 HB3 -0.01 -0.22 0.05 -0.04 3.93 3.71 1dvvA18 ASP 68 H -0.00 0.18 0.18 -0.55 8.40 8.21 1dvvA18 ASP 68 HA -0.00 0.17 0.37 -0.75 4.63 4.42 1dvvA18 ASP 68 HB2 -0.00 -0.05 0.17 -0.04 2.71 2.79 1dvvA18 ASP 68 HB3 0.00 0.02 -0.04 -0.04 2.70 2.64 1dvvA18 ASP 69 H -0.00 0.04 -0.42 -0.55 8.40 7.47 1dvvA18 ASP 69 HA 0.00 0.08 0.41 -0.75 4.63 4.37 1dvvA18 ASP 69 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.68 1dvvA18 ASP 69 HB3 -0.01 0.06 -0.08 -0.04 2.70 2.63 1dvvA18 GLU 70 H -0.01 0.18 -0.24 -0.55 8.60 7.98 1dvvA18 GLU 70 HA -0.03 0.04 0.40 -0.75 4.29 3.95 1dvvA18 GLU 70 HB2 -0.02 0.07 -0.08 -0.04 2.09 2.02 1dvvA18 GLU 70 HB3 -0.04 0.04 -0.03 -0.04 1.99 1.91 1dvvA18 GLU 70 HG2 -0.03 -0.08 -0.03 -0.04 2.34 2.16 1dvvA18 GLU 70 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.29 1dvvA18 ALA 71 H -0.00 0.61 -0.30 -0.55 8.40 8.16 1dvvA18 ALA 71 HA 0.02 0.05 0.39 -0.75 4.34 4.04 1dvvA18 ALA 71 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1dvvA18 GLN 72 H 0.01 0.30 -0.55 -0.55 8.47 7.68 1dvvA18 GLN 72 HA 0.03 0.09 0.52 -0.75 4.36 4.25 1dvvA18 GLN 72 HB2 0.02 0.03 0.11 -0.04 2.15 2.27 1dvvA18 GLN 72 HB3 0.01 0.17 0.28 -0.04 2.02 2.44 1dvvA18 GLN 72 HG2 0.02 0.02 -0.15 -0.04 2.40 2.25 1dvvA18 GLN 72 HG3 0.03 -0.10 -0.11 -0.04 2.39 2.17 1dvvA18 GLN 72 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1dvvA18 GLN 72 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1dvvA18 THR 73 H 0.01 0.54 -0.01 -0.55 8.28 8.27 1dvvA18 THR 73 HA 0.04 0.01 0.39 -0.75 4.39 4.08 1dvvA18 THR 73 HB -0.02 0.11 0.15 -0.04 4.32 4.52 1dvvA18 THR 73 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1dvvA18 LEU 74 H 0.02 0.29 -0.64 -0.55 8.37 7.50 1dvvA18 LEU 74 HA 0.11 0.01 0.39 -0.75 4.35 4.11 1dvvA18 LEU 74 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 1dvvA18 LEU 74 HB3 0.12 -0.01 -0.03 -0.04 1.64 1.68 1dvvA18 LEU 74 HG -0.09 0.11 0.01 -0.04 1.64 1.63 1dvvA18 LEU 74 HD13 -0.03 -0.04 -0.16 -0.04 0.93 0.67 1dvvA18 LEU 74 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.51 1dvvA18 ALA 75 H 0.08 0.38 -0.37 -0.55 8.40 7.95 1dvvA18 ALA 75 HA 0.06 0.07 0.40 -0.75 4.34 4.12 1dvvA18 ALA 75 HB3 0.06 0.05 0.08 -0.04 1.41 1.55 1dvvA18 LYS 76 H 0.07 0.56 -0.04 -0.55 8.42 8.45 1dvvA18 LYS 76 HA 0.03 -0.01 0.34 -0.75 4.32 3.93 1dvvA18 LYS 76 HB2 0.06 0.13 0.12 -0.04 1.87 2.13 1dvvA18 LYS 76 HB3 0.06 0.03 -0.06 -0.04 1.79 1.77 1dvvA18 LYS 76 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 1dvvA18 LYS 76 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 1dvvA18 LYS 76 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1dvvA18 LYS 76 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1dvvA18 LYS 76 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 1dvvA18 LYS 76 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1dvvA18 TRP 77 H 0.21 0.29 -0.75 -0.55 7.97 7.17 1dvvA18 TRP 77 HA -0.09 -0.02 0.34 -0.75 4.62 4.10 1dvvA18 TRP 77 HB2 -0.10 0.05 0.11 -0.04 3.23 3.25 1dvvA18 TRP 77 HB3 -0.15 0.22 0.19 -0.04 3.23 3.44 1dvvA18 TRP 77 HD1 -0.10 -0.04 -0.07 -0.04 7.22 6.97 1dvvA18 TRP 77 HE1 -0.11 -0.08 -0.13 -0.04 10.20 9.84 1dvvA18 TRP 77 HE3 -0.34 0.22 0.01 -0.04 7.59 7.44 1dvvA18 TRP 77 HZ2 -0.11 -0.03 -0.06 -0.04 7.44 7.20 1dvvA18 TRP 77 HZ3 -0.34 0.03 -0.08 -0.04 7.13 6.70 1dvvA18 TRP 77 HH2 0.06 -0.04 -0.17 -0.04 7.19 7.00 1dvvA18 ILE 78 H -0.08 0.47 -0.30 -0.55 8.25 7.78 1dvvA18 ILE 78 HA -1.05 -0.02 0.44 -0.75 4.18 2.81 1dvvA18 ILE 78 HB -0.14 0.14 0.18 -0.04 1.89 2.03 1dvvA18 ILE 78 HG12 -0.56 -0.09 0.01 -0.04 1.49 0.81 1dvvA18 ILE 78 HG13 -0.25 0.07 0.08 -0.04 1.21 1.07 1dvvA18 ILE 78 HG23 -0.09 -0.05 -0.04 -0.04 0.93 0.71 1dvvA18 ILE 78 HD13 0.06 0.01 -0.07 -0.04 0.88 0.83 1dvvA18 LEU 79 H -0.11 0.46 -0.09 -0.55 8.37 8.09 1dvvA18 LEU 79 HA -0.06 0.03 0.39 -0.75 4.35 3.96 1dvvA18 LEU 79 HB2 -0.01 0.05 0.08 -0.04 1.64 1.71 1dvvA18 LEU 79 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 1dvvA18 LEU 79 HG 0.00 -0.00 -0.05 -0.04 1.64 1.54 1dvvA18 LEU 79 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1dvvA18 LEU 79 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 1dvvA18 SER 80 H -0.17 0.21 -0.91 -0.55 8.46 7.04 1dvvA18 SER 80 HA -0.05 0.07 0.63 -0.75 4.49 4.39 1dvvA18 SER 80 HB2 -0.07 0.12 0.12 -0.04 3.95 4.07 1dvvA18 SER 80 HB3 -0.03 -0.09 0.04 -0.04 3.93 3.81 1dvvA18 GLN 81 H -0.29 0.35 -0.28 -0.55 8.47 7.70 1dvvA18 GLN 81 HA -0.19 -0.05 0.39 -0.75 4.36 3.76 1dvvA18 GLN 81 HB2 -0.26 0.13 0.09 -0.04 2.15 2.07 1dvvA18 GLN 81 HB3 -0.21 -0.07 0.10 -0.04 2.02 1.80 1dvvA18 GLN 81 HG2 -0.89 0.31 0.29 -0.04 2.40 2.08 1dvvA18 GLN 81 HG3 -0.82 -0.19 0.08 -0.04 2.39 1.42 1dvvA18 GLN 81 HE21 -2.19 0.17 -0.06 -0.04 6.97 4.84 1dvvA18 GLN 81 HE22 -0.07 -0.14 -0.04 -0.04 7.69 7.39 1dvvA18 LYS 82 H -0.10 0.08 -0.60 -0.55 8.42 7.25 1dvvA18 LYS 82 HA -0.04 0.05 0.10 -0.75 4.32 3.68 1dvvA18 LYS 82 HB2 -0.04 0.12 -0.64 -0.04 1.87 1.27 1dvvA18 LYS 82 HB3 -0.03 0.05 0.20 -0.04 1.79 1.97 1dvvA18 LYS 82 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 1dvvA18 LYS 82 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.37 1dvvA18 LYS 82 HD2 -0.02 0.02 0.02 -0.04 1.69 1.68 1dvvA18 LYS 82 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1dvvA18 LYS 82 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1dvvA18 LYS 82 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95