============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djvA19 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.62 2djvA19 GLY 1 HA3 0.00 -0.00 0.12 -0.51 4.01 3.62 2djvA19 SER 2 H 0.00 0.10 0.09 -0.55 8.46 8.11 2djvA19 SER 2 HA 0.00 0.19 0.87 -0.75 4.49 4.80 2djvA19 SER 2 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 2djvA19 SER 2 HB3 0.00 0.01 0.01 -0.04 3.93 3.92 2djvA19 SER 3 H 0.00 0.05 0.15 -0.55 8.46 8.11 2djvA19 SER 3 HA 0.00 0.24 0.81 -0.75 4.49 4.79 2djvA19 SER 3 HB2 0.00 0.07 0.01 -0.04 3.95 3.99 2djvA19 SER 3 HB3 0.00 -0.12 0.15 -0.04 3.93 3.91 2djvA19 GLY 4 H 0.00 -0.07 0.16 -0.55 8.43 7.97 2djvA19 GLY 4 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 2djvA19 GLY 4 HA3 0.00 0.18 0.60 -0.51 4.01 4.28 2djvA19 SER 5 H 0.00 0.06 0.16 -0.55 8.46 8.13 2djvA19 SER 5 HA 0.00 0.19 0.95 -0.75 4.49 4.88 2djvA19 SER 5 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 2djvA19 SER 5 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2djvA19 SER 6 H 0.00 0.18 0.13 -0.55 8.46 8.22 2djvA19 SER 6 HA 0.00 0.06 0.33 -0.75 4.49 4.13 2djvA19 SER 6 HB2 0.00 0.19 0.01 -0.04 3.95 4.11 2djvA19 SER 6 HB3 0.00 0.01 0.20 -0.04 3.93 4.10 2djvA19 GLY 7 H 0.00 0.01 -0.19 -0.55 8.43 7.70 2djvA19 GLY 7 HA2 0.00 0.18 0.64 -0.51 4.01 4.32 2djvA19 GLY 7 HA3 0.00 0.01 0.14 -0.51 4.01 3.65 2djvA19 THR 8 H 0.00 0.15 0.13 -0.55 8.28 8.01 2djvA19 THR 8 HA 0.00 0.19 0.89 -0.75 4.39 4.72 2djvA19 THR 8 HB 0.00 0.06 -0.05 -0.04 4.32 4.28 2djvA19 THR 8 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.16 2djvA19 THR 9 H 0.00 0.18 0.10 -0.55 8.28 8.02 2djvA19 THR 9 HA 0.00 0.10 0.72 -0.75 4.39 4.45 2djvA19 THR 9 HB 0.00 -0.01 0.17 -0.04 4.32 4.44 2djvA19 THR 9 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 2djvA19 ALA 10 H 0.00 0.18 0.21 -0.55 8.40 8.25 2djvA19 ALA 10 HA 0.00 0.24 0.89 -0.75 4.34 4.72 2djvA19 ALA 10 HB3 0.00 -0.04 0.04 -0.04 1.41 1.37 2djvA19 LYS 11 H 0.00 0.14 0.18 -0.55 8.42 8.18 2djvA19 LYS 11 HA 0.00 0.22 0.81 -0.75 4.32 4.60 2djvA19 LYS 11 HB2 0.00 -0.07 0.23 -0.04 1.87 1.99 2djvA19 LYS 11 HB3 0.00 0.16 0.09 -0.04 1.79 1.99 2djvA19 LYS 11 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 2djvA19 LYS 11 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 2djvA19 LYS 11 HD2 0.00 -0.10 -0.21 -0.04 1.69 1.35 2djvA19 LYS 11 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2djvA19 LYS 11 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 2djvA19 LYS 11 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 2djvA19 PRO 12 HA 0.00 0.26 0.46 -0.51 4.44 4.65 2djvA19 PRO 12 HB2 0.00 0.04 0.02 -0.04 2.28 2.29 2djvA19 PRO 12 HB3 0.00 0.14 0.15 -0.04 2.02 2.27 2djvA19 PRO 12 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 2djvA19 PRO 12 HG3 0.00 0.11 0.12 -0.04 2.03 2.21 2djvA19 PRO 12 HD2 0.00 -0.21 0.32 -0.04 3.68 3.75 2djvA19 PRO 12 HD3 0.00 0.26 0.24 -0.04 3.65 4.10 2djvA19 GLN 13 H 0.00 0.02 -0.24 -0.55 8.47 7.71 2djvA19 GLN 13 HA 0.00 0.18 0.55 -0.75 4.36 4.34 2djvA19 GLN 13 HB2 0.00 -0.11 0.08 -0.04 2.15 2.08 2djvA19 GLN 13 HB3 0.00 0.06 -0.07 -0.04 2.02 1.97 2djvA19 GLN 13 HG2 0.00 0.04 -0.00 -0.04 2.40 2.40 2djvA19 GLN 13 HG3 0.00 0.05 0.02 -0.04 2.39 2.42 2djvA19 GLN 13 HE21 0.00 0.07 -0.23 -0.04 6.97 6.77 2djvA19 GLN 13 HE22 0.00 0.05 -0.07 -0.04 7.69 7.63 2djvA19 GLN 14 H 0.00 0.04 -0.34 -0.55 8.47 7.63 2djvA19 GLN 14 HA 0.00 0.02 0.32 -0.75 4.36 3.94 2djvA19 GLN 14 HB2 0.00 -0.05 0.11 -0.04 2.15 2.16 2djvA19 GLN 14 HB3 0.00 0.04 0.16 -0.04 2.02 2.18 2djvA19 GLN 14 HG2 0.00 0.16 0.11 -0.04 2.40 2.63 2djvA19 GLN 14 HG3 0.00 -0.01 -0.29 -0.04 2.39 2.05 2djvA19 GLN 14 HE21 0.00 0.09 0.10 -0.04 6.97 7.11 2djvA19 GLN 14 HE22 0.00 -0.05 0.02 -0.04 7.69 7.62 2djvA19 ILE 15 H 0.00 0.19 -0.94 -0.55 8.25 6.95 2djvA19 ILE 15 HA 0.00 0.02 0.32 -0.75 4.18 3.76 2djvA19 ILE 15 HB 0.00 0.17 0.04 -0.04 1.89 2.06 2djvA19 ILE 15 HG12 0.00 -0.07 -0.16 -0.04 1.49 1.22 2djvA19 ILE 15 HG13 0.00 0.20 0.05 -0.04 1.21 1.42 2djvA19 ILE 15 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.76 2djvA19 ILE 15 HD13 0.00 0.08 0.02 -0.04 0.88 0.94 2djvA19 GLN 16 H 0.00 0.48 -0.16 -0.55 8.47 8.24 2djvA19 GLN 16 HA 0.00 0.01 0.36 -0.75 4.36 3.98 2djvA19 GLN 16 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 2djvA19 GLN 16 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 2djvA19 GLN 16 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.35 2djvA19 GLN 16 HG3 0.00 -0.02 -0.03 -0.04 2.39 2.30 2djvA19 GLN 16 HE21 0.00 -0.04 0.10 -0.04 6.97 6.99 2djvA19 GLN 16 HE22 0.00 0.01 0.03 -0.04 7.69 7.68 2djvA19 ALA 17 H 0.00 0.30 -0.42 -0.55 8.40 7.73 2djvA19 ALA 17 HA 0.00 0.04 0.50 -0.75 4.34 4.13 2djvA19 ALA 17 HB3 0.00 0.04 0.10 -0.04 1.41 1.50 2djvA19 LEU 18 H 0.00 0.56 0.04 -0.55 8.37 8.42 2djvA19 LEU 18 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 2djvA19 LEU 18 HB2 0.00 0.08 0.18 -0.04 1.64 1.86 2djvA19 LEU 18 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.54 2djvA19 LEU 18 HG 0.00 0.06 -0.02 -0.04 1.64 1.64 2djvA19 LEU 18 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 2djvA19 LEU 18 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2djvA19 MET 19 H 0.00 0.69 0.02 -0.55 8.47 8.63 2djvA19 MET 19 HA 0.00 -0.01 0.32 -0.75 4.52 4.08 2djvA19 MET 19 HB2 0.00 0.07 0.08 -0.04 2.15 2.26 2djvA19 MET 19 HB3 0.00 -0.03 -0.01 -0.04 2.03 1.95 2djvA19 MET 19 HG2 0.00 -0.04 0.00 -0.04 2.63 2.55 2djvA19 MET 19 HG3 0.00 0.14 0.09 -0.04 2.56 2.75 2djvA19 MET 19 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 2djvA19 ASP 20 H 0.00 0.37 -0.33 -0.55 8.40 7.89 2djvA19 ASP 20 HA 0.00 -0.03 0.39 -0.75 4.63 4.24 2djvA19 ASP 20 HB2 0.00 0.07 0.16 -0.04 2.71 2.90 2djvA19 ASP 20 HB3 0.00 0.20 0.16 -0.04 2.70 3.01 2djvA19 GLU 21 H 0.00 0.48 -0.13 -0.55 8.60 8.41 2djvA19 GLU 21 HA 0.00 -0.08 0.42 -0.75 4.29 3.88 2djvA19 GLU 21 HB2 0.00 0.15 0.23 -0.04 2.09 2.43 2djvA19 GLU 21 HB3 0.00 -0.09 0.07 -0.04 1.99 1.92 2djvA19 GLU 21 HG2 0.00 0.36 0.20 -0.04 2.34 2.86 2djvA19 GLU 21 HG3 0.00 -0.08 0.05 -0.04 2.34 2.27 2djvA19 VAL 22 H 0.00 0.52 -0.11 -0.55 8.24 8.10 2djvA19 VAL 22 HA 0.00 -0.04 0.34 -0.75 4.13 3.68 2djvA19 VAL 22 HB 0.00 0.19 0.10 -0.04 2.12 2.38 2djvA19 VAL 22 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2djvA19 VAL 22 HG23 0.00 -0.03 -0.05 -0.04 0.95 0.82 2djvA19 THR 23 H 0.00 0.42 -0.38 -0.55 8.28 7.77 2djvA19 THR 23 HA 0.00 0.04 0.53 -0.75 4.39 4.21 2djvA19 THR 23 HB 0.00 0.12 0.26 -0.04 4.32 4.66 2djvA19 THR 23 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2djvA19 LYS 24 H 0.00 0.69 0.19 -0.55 8.42 8.75 2djvA19 LYS 24 HA 0.00 -0.02 0.40 -0.75 4.32 3.95 2djvA19 LYS 24 HB2 0.00 0.01 0.12 -0.04 1.87 1.95 2djvA19 LYS 24 HB3 0.00 0.05 0.18 -0.04 1.79 1.99 2djvA19 LYS 24 HG2 0.00 0.00 -0.17 -0.04 1.46 1.25 2djvA19 LYS 24 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 2djvA19 LYS 24 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2djvA19 LYS 24 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2djvA19 LYS 24 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2djvA19 LYS 24 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2djvA19 GLN 25 H 0.00 0.65 0.01 -0.55 8.47 8.58 2djvA19 GLN 25 HA 0.00 -0.07 0.34 -0.75 4.36 3.88 2djvA19 GLN 25 HB2 0.00 0.12 0.10 -0.04 2.15 2.32 2djvA19 GLN 25 HB3 0.00 0.07 0.03 -0.04 2.02 2.08 2djvA19 GLN 25 HG2 0.00 -0.02 -0.05 -0.04 2.40 2.28 2djvA19 GLN 25 HG3 0.00 -0.02 -0.09 -0.04 2.39 2.24 2djvA19 GLN 25 HE21 0.00 0.12 0.03 -0.04 6.97 7.08 2djvA19 GLN 25 HE22 0.00 -0.08 0.08 -0.04 7.69 7.65 2djvA19 GLY 26 H 0.00 0.39 -0.43 -0.55 8.43 7.84 2djvA19 GLY 26 HA2 0.00 -0.05 0.38 -0.51 4.01 3.83 2djvA19 GLY 26 HA3 0.00 0.12 0.34 -0.51 4.01 3.96 2djvA19 ASN 27 H 0.00 0.49 -0.04 -0.55 8.53 8.44 2djvA19 ASN 27 HA 0.00 -0.02 0.41 -0.75 4.76 4.40 2djvA19 ASN 27 HB2 0.00 0.05 0.14 -0.04 2.88 3.03 2djvA19 ASN 27 HB3 0.00 -0.07 0.06 -0.04 2.79 2.75 2djvA19 ASN 27 HD21 0.00 -0.05 0.03 -0.04 7.03 6.98 2djvA19 ASN 27 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.56 2djvA19 ILE 28 H 0.00 0.56 -0.13 -0.55 8.25 8.13 2djvA19 ILE 28 HA 0.00 -0.02 0.37 -0.75 4.18 3.78 2djvA19 ILE 28 HB 0.00 0.20 0.19 -0.04 1.89 2.24 2djvA19 ILE 28 HG12 0.00 -0.04 0.00 -0.04 1.49 1.41 2djvA19 ILE 28 HG13 0.00 0.10 -0.03 -0.04 1.21 1.24 2djvA19 ILE 28 HG23 0.00 -0.04 -0.10 -0.04 0.93 0.75 2djvA19 ILE 28 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2djvA19 VAL 29 H 0.00 0.61 -0.01 -0.55 8.24 8.29 2djvA19 VAL 29 HA 0.00 -0.07 0.34 -0.75 4.13 3.65 2djvA19 VAL 29 HB 0.00 0.19 0.13 -0.04 2.12 2.40 2djvA19 VAL 29 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 2djvA19 VAL 29 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 2djvA19 ARG 30 H 0.00 0.54 -0.28 -0.55 8.46 8.16 2djvA19 ARG 30 HA 0.00 -0.02 0.38 -0.75 4.34 3.94 2djvA19 ARG 30 HB2 0.00 0.01 0.12 -0.04 1.90 1.98 2djvA19 ARG 30 HB3 0.00 0.25 0.21 -0.04 1.80 2.22 2djvA19 ARG 30 HG2 0.00 -0.06 0.00 -0.04 1.67 1.57 2djvA19 ARG 30 HG3 0.00 -0.02 -0.00 -0.04 1.67 1.60 2djvA19 ARG 30 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 2djvA19 ARG 30 HD3 0.00 0.06 -0.61 -0.04 3.22 2.64 2djvA19 GLU 31 H 0.00 0.59 -0.05 -0.55 8.60 8.59 2djvA19 GLU 31 HA 0.00 0.01 0.41 -0.75 4.29 3.95 2djvA19 GLU 31 HB2 0.00 0.19 0.22 -0.04 2.09 2.46 2djvA19 GLU 31 HB3 0.00 -0.08 0.00 -0.04 1.99 1.88 2djvA19 GLU 31 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 2djvA19 GLU 31 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2djvA19 LEU 32 H 0.00 0.57 -0.18 -0.55 8.37 8.22 2djvA19 LEU 32 HA 0.00 -0.01 0.46 -0.75 4.35 4.04 2djvA19 LEU 32 HB2 0.00 0.13 0.12 -0.04 1.64 1.86 2djvA19 LEU 32 HB3 0.00 -0.09 -0.01 -0.04 1.64 1.50 2djvA19 LEU 32 HG 0.00 0.33 -0.10 -0.04 1.64 1.83 2djvA19 LEU 32 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 2djvA19 LEU 32 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 2djvA19 LYS 33 H 0.00 0.83 0.06 -0.55 8.42 8.76 2djvA19 LYS 33 HA 0.00 0.01 0.43 -0.75 4.32 4.00 2djvA19 LYS 33 HB2 0.00 0.10 0.09 -0.04 1.87 2.02 2djvA19 LYS 33 HB3 0.00 -0.04 0.09 -0.04 1.79 1.79 2djvA19 LYS 33 HG2 0.00 -0.08 0.01 -0.04 1.46 1.35 2djvA19 LYS 33 HG3 0.00 0.22 -0.01 -0.04 1.46 1.63 2djvA19 LYS 33 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 2djvA19 LYS 33 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2djvA19 LYS 33 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.90 2djvA19 LYS 33 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2djvA19 ALA 34 H 0.00 0.34 -0.52 -0.55 8.40 7.67 2djvA19 ALA 34 HA 0.00 0.10 0.74 -0.75 4.34 4.43 2djvA19 ALA 34 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2djvA19 GLN 35 H 0.00 0.23 -0.27 -0.55 8.47 7.89 2djvA19 GLN 35 HA 0.00 0.17 0.87 -0.75 4.36 4.64 2djvA19 GLN 35 HB2 0.00 0.07 0.21 -0.04 2.15 2.38 2djvA19 GLN 35 HB3 0.00 -0.10 0.20 -0.04 2.02 2.08 2djvA19 GLN 35 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 2djvA19 GLN 35 HG3 0.00 0.16 0.02 -0.04 2.39 2.53 2djvA19 GLN 35 HE21 0.00 0.04 -0.04 -0.04 6.97 6.92 2djvA19 GLN 35 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 2djvA19 LYS 36 H 0.00 0.17 -0.41 -0.55 8.42 7.63 2djvA19 LYS 36 HA 0.00 0.03 0.29 -0.75 4.32 3.89 2djvA19 LYS 36 HB2 0.00 0.07 -0.23 -0.04 1.87 1.67 2djvA19 LYS 36 HB3 0.00 -0.06 0.16 -0.04 1.79 1.85 2djvA19 LYS 36 HG2 0.00 0.06 0.01 -0.04 1.46 1.48 2djvA19 LYS 36 HG3 0.00 0.03 -0.19 -0.04 1.46 1.26 2djvA19 LYS 36 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2djvA19 LYS 36 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 2djvA19 LYS 36 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2djvA19 LYS 36 HE3 0.00 0.03 -0.07 -0.04 2.99 2.90 2djvA19 ALA 37 H 0.00 0.20 -0.60 -0.55 8.40 7.45 2djvA19 ALA 37 HA 0.00 0.04 0.32 -0.75 4.34 3.94 2djvA19 ALA 37 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39 2djvA19 ASP 38 H 0.00 0.07 0.17 -0.55 8.40 8.09 2djvA19 ASP 38 HA 0.00 0.14 0.47 -0.75 4.63 4.48 2djvA19 ASP 38 HB2 0.00 0.12 0.20 -0.04 2.71 2.99 2djvA19 ASP 38 HB3 0.00 -0.22 0.12 -0.04 2.70 2.56 2djvA19 LYS 39 H 0.00 0.20 0.21 -0.55 8.42 8.28 2djvA19 LYS 39 HA 0.00 0.14 0.37 -0.75 4.32 4.08 2djvA19 LYS 39 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 2djvA19 LYS 39 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 2djvA19 LYS 39 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 2djvA19 LYS 39 HG3 0.00 0.04 0.11 -0.04 1.46 1.57 2djvA19 LYS 39 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2djvA19 LYS 39 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2djvA19 LYS 39 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2djvA19 LYS 39 HE3 0.00 0.03 0.02 -0.04 2.99 2.99 2djvA19 ASN 40 H 0.00 0.07 -0.18 -0.55 8.53 7.88 2djvA19 ASN 40 HA 0.00 0.10 0.38 -0.75 4.76 4.49 2djvA19 ASN 40 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 2djvA19 ASN 40 HB3 0.00 -0.06 0.09 -0.04 2.79 2.78 2djvA19 ASN 40 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 2djvA19 ASN 40 HD22 0.00 0.01 -0.01 -0.04 7.74 7.69 2djvA19 GLU 41 H 0.00 0.03 -0.22 -0.55 8.60 7.86 2djvA19 GLU 41 HA 0.00 0.06 0.35 -0.75 4.29 3.94 2djvA19 GLU 41 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 2djvA19 GLU 41 HB3 0.00 0.05 -0.05 -0.04 1.99 1.94 2djvA19 GLU 41 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 2djvA19 GLU 41 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2djvA19 VAL 42 H 0.00 0.60 -0.21 -0.55 8.24 8.08 2djvA19 VAL 42 HA 0.00 -0.00 0.32 -0.75 4.13 3.70 2djvA19 VAL 42 HB 0.00 0.06 0.04 -0.04 2.12 2.18 2djvA19 VAL 42 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 2djvA19 VAL 42 HG23 0.00 0.06 -0.23 -0.04 0.95 0.74 2djvA19 ALA 43 H 0.00 0.69 -0.14 -0.55 8.40 8.40 2djvA19 ALA 43 HA 0.00 -0.04 0.35 -0.75 4.34 3.90 2djvA19 ALA 43 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2djvA19 ALA 44 H 0.00 0.45 -0.24 -0.55 8.40 8.06 2djvA19 ALA 44 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 2djvA19 ALA 44 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 2djvA19 GLU 45 H 0.00 0.40 -0.16 -0.55 8.60 8.30 2djvA19 GLU 45 HA 0.00 -0.01 0.46 -0.75 4.29 3.98 2djvA19 GLU 45 HB2 0.00 0.11 0.14 -0.04 2.09 2.30 2djvA19 GLU 45 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 2djvA19 GLU 45 HG2 0.00 0.15 0.06 -0.04 2.34 2.51 2djvA19 GLU 45 HG3 0.00 -0.05 -0.03 -0.04 2.34 2.22 2djvA19 VAL 46 H 0.00 0.64 -0.05 -0.55 8.24 8.28 2djvA19 VAL 46 HA 0.00 -0.01 0.37 -0.75 4.13 3.74 2djvA19 VAL 46 HB 0.00 0.10 0.19 -0.04 2.12 2.36 2djvA19 VAL 46 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.81 2djvA19 VAL 46 HG23 0.00 0.00 -0.16 -0.04 0.95 0.75 2djvA19 ALA 47 H 0.00 0.67 -0.03 -0.55 8.40 8.50 2djvA19 ALA 47 HA 0.00 0.01 0.39 -0.75 4.34 3.99 2djvA19 ALA 47 HB3 0.00 0.02 0.08 -0.04 1.41 1.46 2djvA19 LYS 48 H 0.00 0.51 0.00 -0.55 8.42 8.38 2djvA19 LYS 48 HA 0.00 -0.04 0.35 -0.75 4.32 3.88 2djvA19 LYS 48 HB2 0.00 0.02 0.16 -0.04 1.87 2.00 2djvA19 LYS 48 HB3 0.00 0.14 0.17 -0.04 1.79 2.06 2djvA19 LYS 48 HG2 0.00 -0.05 -0.17 -0.04 1.46 1.19 2djvA19 LYS 48 HG3 0.00 -0.04 0.04 -0.04 1.46 1.43 2djvA19 LYS 48 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2djvA19 LYS 48 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 2djvA19 LYS 48 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2djvA19 LYS 48 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2djvA19 LEU 49 H 0.00 0.52 -0.55 -0.55 8.37 7.80 2djvA19 LEU 49 HA 0.00 -0.04 0.47 -0.75 4.35 4.03 2djvA19 LEU 49 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 2djvA19 LEU 49 HB3 0.00 0.25 0.24 -0.04 1.64 2.09 2djvA19 LEU 49 HG 0.00 -0.02 -0.21 -0.04 1.64 1.37 2djvA19 LEU 49 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2djvA19 LEU 49 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 2djvA19 LEU 50 H 0.00 0.59 0.17 -0.55 8.37 8.58 2djvA19 LEU 50 HA 0.00 -0.01 0.38 -0.75 4.35 3.97 2djvA19 LEU 50 HB2 0.00 0.10 0.16 -0.04 1.64 1.86 2djvA19 LEU 50 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 2djvA19 LEU 50 HG 0.00 0.18 0.11 -0.04 1.64 1.90 2djvA19 LEU 50 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 2djvA19 LEU 50 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2djvA19 ASP 51 H 0.00 0.35 -0.86 -0.55 8.40 7.34 2djvA19 ASP 51 HA 0.00 0.09 0.72 -0.75 4.63 4.69 2djvA19 ASP 51 HB2 0.00 0.19 0.13 -0.04 2.71 2.99 2djvA19 ASP 51 HB3 0.00 -0.08 -0.00 -0.04 2.70 2.58 2djvA19 LEU 52 H 0.00 0.71 0.24 -0.55 8.37 8.78 2djvA19 LEU 52 HA 0.00 -0.06 0.40 -0.75 4.35 3.94 2djvA19 LEU 52 HB2 0.00 0.18 0.23 -0.04 1.64 2.01 2djvA19 LEU 52 HB3 0.00 -0.08 0.02 -0.04 1.64 1.54 2djvA19 LEU 52 HG 0.00 0.20 0.10 -0.04 1.64 1.90 2djvA19 LEU 52 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 2djvA19 LEU 52 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 2djvA19 LYS 53 H 0.00 0.38 -0.66 -0.55 8.42 7.59 2djvA19 LYS 53 HA 0.00 0.02 0.42 -0.75 4.32 4.00 2djvA19 LYS 53 HB2 0.00 0.19 0.02 -0.04 1.87 2.04 2djvA19 LYS 53 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.68 2djvA19 LYS 53 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2djvA19 LYS 53 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 2djvA19 LYS 53 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 2djvA19 LYS 53 HD3 0.00 0.14 -0.07 -0.04 1.68 1.70 2djvA19 LYS 53 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.90 2djvA19 LYS 53 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.84 2djvA19 LYS 54 H 0.00 0.52 -0.12 -0.55 8.42 8.27 2djvA19 LYS 54 HA 0.00 0.06 0.60 -0.75 4.32 4.23 2djvA19 LYS 54 HB2 0.00 -0.04 0.09 -0.04 1.87 1.89 2djvA19 LYS 54 HB3 0.00 0.06 0.17 -0.04 1.79 1.98 2djvA19 LYS 54 HG2 0.00 0.09 0.11 -0.04 1.46 1.62 2djvA19 LYS 54 HG3 0.00 -0.06 -0.23 -0.04 1.46 1.13 2djvA19 LYS 54 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2djvA19 LYS 54 HD3 0.00 0.01 0.12 -0.04 1.68 1.76 2djvA19 LYS 54 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 2djvA19 LYS 54 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2djvA19 GLN 55 H 0.00 0.45 -0.06 -0.55 8.47 8.32 2djvA19 GLN 55 HA 0.00 0.04 0.39 -0.75 4.36 4.03 2djvA19 GLN 55 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 2djvA19 GLN 55 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.95 2djvA19 GLN 55 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 2djvA19 GLN 55 HG3 0.00 0.06 -0.04 -0.04 2.39 2.36 2djvA19 GLN 55 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 2djvA19 GLN 55 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 2djvA19 LEU 56 H 0.00 0.62 -0.12 -0.55 8.37 8.33 2djvA19 LEU 56 HA 0.00 -0.04 0.33 -0.75 4.35 3.89 2djvA19 LEU 56 HB2 0.00 0.13 0.11 -0.04 1.64 1.84 2djvA19 LEU 56 HB3 0.00 -0.01 0.13 -0.04 1.64 1.72 2djvA19 LEU 56 HG 0.00 0.00 -0.05 -0.04 1.64 1.56 2djvA19 LEU 56 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 2djvA19 LEU 56 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.77 2djvA19 ALA 57 H 0.00 0.32 -0.13 -0.55 8.40 8.05 2djvA19 ALA 57 HA 0.00 -0.05 0.31 -0.75 4.34 3.85 2djvA19 ALA 57 HB3 0.00 0.10 0.05 -0.04 1.41 1.52 2djvA19 VAL 58 H 0.00 0.38 -0.17 -0.55 8.24 7.90 2djvA19 VAL 58 HA 0.00 -0.02 0.30 -0.75 4.13 3.65 2djvA19 VAL 58 HB 0.00 0.10 0.13 -0.04 2.12 2.31 2djvA19 VAL 58 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 2djvA19 VAL 58 HG23 0.00 -0.01 0.06 -0.04 0.95 0.95 2djvA19 ALA 59 H 0.00 0.52 -0.15 -0.55 8.40 8.23 2djvA19 ALA 59 HA 0.00 -0.09 0.34 -0.75 4.34 3.84 2djvA19 ALA 59 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 2djvA19 GLU 60 H 0.00 0.47 -0.20 -0.55 8.60 8.33 2djvA19 GLU 60 HA 0.00 -0.03 0.56 -0.75 4.29 4.07 2djvA19 GLU 60 HB2 0.00 0.05 0.16 -0.04 2.09 2.27 2djvA19 GLU 60 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 2djvA19 GLU 60 HG2 0.00 -0.07 -0.00 -0.04 2.34 2.23 2djvA19 GLU 60 HG3 0.00 -0.06 0.00 -0.04 2.34 2.24 2djvA19 GLY 61 H 0.00 0.56 0.12 -0.55 8.43 8.57 2djvA19 GLY 61 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2djvA19 GLY 61 HA3 0.00 0.11 0.92 -0.51 4.01 4.53 2djvA19 LYS 62 H 0.00 0.19 0.04 -0.55 8.42 8.10 2djvA19 LYS 62 HA 0.00 0.20 0.90 -0.75 4.32 4.67 2djvA19 LYS 62 HB2 0.00 0.07 0.04 -0.04 1.87 1.94 2djvA19 LYS 62 HB3 0.00 -0.02 -0.07 -0.04 1.79 1.66 2djvA19 LYS 62 HG2 0.00 -0.00 0.10 -0.04 1.46 1.52 2djvA19 LYS 62 HG3 0.00 0.06 -0.13 -0.04 1.46 1.35 2djvA19 LYS 62 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 2djvA19 LYS 62 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.59 2djvA19 LYS 62 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2djvA19 LYS 62 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.89 2djvA19 PRO 63 HA 0.00 0.07 0.43 -0.51 4.44 4.43 2djvA19 PRO 63 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 2djvA19 PRO 63 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 2djvA19 PRO 63 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 2djvA19 PRO 63 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 2djvA19 PRO 63 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 2djvA19 PRO 63 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2djvA19 PRO 64 HA 0.00 0.14 0.39 -0.51 4.44 4.45 2djvA19 PRO 64 HB2 0.00 -0.04 0.06 -0.04 2.28 2.26 2djvA19 PRO 64 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 2djvA19 PRO 64 HG2 0.00 0.01 -0.07 -0.04 2.03 1.92 2djvA19 PRO 64 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2djvA19 PRO 64 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2djvA19 PRO 64 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2djvA19 GLU 65 H 0.00 0.17 0.03 -0.55 8.60 8.26 2djvA19 GLU 65 HA 0.00 0.09 0.44 -0.75 4.29 4.06 2djvA19 GLU 65 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 2djvA19 GLU 65 HB3 0.00 0.03 0.19 -0.04 1.99 2.17 2djvA19 GLU 65 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 2djvA19 GLU 65 HG3 0.00 0.03 0.08 -0.04 2.34 2.42 2djvA19 ALA 66 H 0.00 0.68 -0.58 -0.55 8.40 7.95 2djvA19 ALA 66 HA 0.00 0.01 0.12 -0.75 4.34 3.72 2djvA19 ALA 66 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.37 2djvA19 PRO 67 HA 0.00 0.06 0.41 -0.51 4.44 4.40 2djvA19 PRO 67 HB2 0.00 0.03 -0.05 -0.04 2.28 2.21 2djvA19 PRO 67 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2djvA19 PRO 67 HG2 0.00 -0.06 0.01 -0.04 2.03 1.94 2djvA19 PRO 67 HG3 0.00 0.06 0.02 -0.04 2.03 2.06 2djvA19 PRO 67 HD2 0.00 0.08 -0.19 -0.04 3.68 3.53 2djvA19 PRO 67 HD3 0.00 0.11 0.04 -0.04 3.65 3.76 2djvA19 LYS 68 H 0.00 0.06 -0.24 -0.55 8.42 7.69 2djvA19 LYS 68 HA 0.00 0.03 0.51 -0.75 4.32 4.11 2djvA19 LYS 68 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 2djvA19 LYS 68 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 2djvA19 LYS 68 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 2djvA19 LYS 68 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2djvA19 LYS 68 HD2 0.00 -0.01 0.01 -0.04 1.69 1.64 2djvA19 LYS 68 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2djvA19 LYS 68 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2djvA19 LYS 68 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 2djvA19 GLY 69 H 0.00 0.40 0.12 -0.55 8.43 8.41 2djvA19 GLY 69 HA2 0.00 -0.06 0.27 -0.51 4.01 3.71 2djvA19 GLY 69 HA3 0.00 0.16 0.89 -0.51 4.01 4.55 2djvA19 LYS 70 H 0.00 0.02 0.18 -0.55 8.42 8.07 2djvA19 LYS 70 HA 0.00 0.14 0.55 -0.75 4.32 4.26 2djvA19 LYS 70 HB2 0.00 0.00 0.04 -0.04 1.87 1.87 2djvA19 LYS 70 HB3 0.00 0.07 0.19 -0.04 1.79 2.02 2djvA19 LYS 70 HG2 0.00 -0.06 0.22 -0.04 1.46 1.58 2djvA19 LYS 70 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 2djvA19 LYS 70 HD2 0.00 0.03 0.08 -0.04 1.69 1.76 2djvA19 LYS 70 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 2djvA19 LYS 70 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2djvA19 LYS 70 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2djvA19 LYS 71 H 0.00 0.17 0.25 -0.55 8.42 8.28 2djvA19 LYS 71 HA 0.00 0.14 0.88 -0.75 4.32 4.59 2djvA19 LYS 71 HB2 0.00 -0.01 0.09 -0.04 1.87 1.92 2djvA19 LYS 71 HB3 0.00 0.07 -0.00 -0.04 1.79 1.81 2djvA19 LYS 71 HG2 0.00 0.07 0.06 -0.04 1.46 1.55 2djvA19 LYS 71 HG3 0.00 -0.04 -0.11 -0.04 1.46 1.27 2djvA19 LYS 71 HD2 0.00 0.03 -0.05 -0.04 1.69 1.62 2djvA19 LYS 71 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 2djvA19 LYS 71 HE2 0.00 -0.02 -0.15 -0.04 2.99 2.78 2djvA19 LYS 71 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 2djvA19 LYS 72 H 0.00 0.13 0.17 -0.55 8.42 8.17 2djvA19 LYS 72 HA 0.00 0.22 0.89 -0.75 4.32 4.68 2djvA19 LYS 72 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 2djvA19 LYS 72 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 2djvA19 LYS 72 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 2djvA19 LYS 72 HG3 0.00 -0.02 -0.16 -0.04 1.46 1.24 2djvA19 LYS 72 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2djvA19 LYS 72 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 2djvA19 LYS 72 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2djvA19 LYS 72 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 2djvA19 LYS 73 H 0.00 0.29 0.15 -0.55 8.42 8.31 2djvA19 LYS 73 HA 0.00 0.01 0.43 -0.75 4.32 4.00 2djvA19 LYS 73 HB2 0.00 -0.06 0.07 -0.04 1.87 1.85 2djvA19 LYS 73 HB3 0.00 0.24 -0.08 -0.04 1.79 1.91 2djvA19 LYS 73 HG2 0.00 -0.03 -0.21 -0.04 1.46 1.18 2djvA19 LYS 73 HG3 0.00 0.01 -0.25 -0.04 1.46 1.18 2djvA19 LYS 73 HD2 0.00 0.04 -0.17 -0.04 1.69 1.52 2djvA19 LYS 73 HD3 0.00 0.02 -0.12 -0.04 1.68 1.54 2djvA19 LYS 73 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2djvA19 LYS 73 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2djvA19 SER 74 H 0.00 0.14 0.13 -0.55 8.46 8.18 2djvA19 SER 74 HA 0.00 0.02 0.31 -0.75 4.49 4.07 2djvA19 SER 74 HB2 0.00 0.25 0.07 -0.04 3.95 4.23 2djvA19 SER 74 HB3 0.00 0.02 0.18 -0.04 3.93 4.08 2djvA19 GLY 75 H 0.00 -0.05 -0.19 -0.55 8.43 7.64 2djvA19 GLY 75 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2djvA19 GLY 75 HA3 0.00 0.01 0.28 -0.51 4.01 3.78 2djvA19 PRO 76 HA 0.00 0.10 0.43 -0.51 4.44 4.46 2djvA19 PRO 76 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 2djvA19 PRO 76 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2djvA19 PRO 76 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2djvA19 PRO 76 HG3 0.00 -0.02 0.04 -0.04 2.03 2.01 2djvA19 PRO 76 HD2 0.00 0.06 0.08 -0.04 3.68 3.78 2djvA19 PRO 76 HD3 0.00 0.03 -0.12 -0.04 3.65 3.52 2djvA19 SER 77 H 0.00 0.14 0.16 -0.55 8.46 8.22 2djvA19 SER 77 HA 0.00 0.01 0.31 -0.75 4.49 4.05 2djvA19 SER 77 HB2 0.00 0.08 -0.32 -0.04 3.95 3.67 2djvA19 SER 77 HB3 0.00 -0.02 0.22 -0.04 3.93 4.09 2djvA19 SER 78 H 0.00 0.21 -0.30 -0.55 8.46 7.83 2djvA19 SER 78 HA 0.00 0.09 0.90 -0.75 4.49 4.73 2djvA19 SER 78 HB2 0.00 0.05 -0.25 -0.04 3.95 3.71 2djvA19 SER 78 HB3 0.00 0.24 0.03 -0.04 3.93 4.16 2djvA19 GLY 79 H 0.00 0.14 0.01 -0.55 8.43 8.03 2djvA19 GLY 79 HA2 0.00 0.10 0.20 -0.51 4.01 3.79 2djvA19 GLY 79 HA3 0.00 0.11 0.21 -0.51 4.01 3.81