============================================================================= 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 ============================================================================= 1lr1A9 SER 1 H 0.00 0.00 0.14 -0.55 8.46 8.05 1lr1A9 SER 1 HA 0.00 -0.04 0.19 -0.75 4.49 3.89 1lr1A9 SER 1 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 1lr1A9 SER 1 HB3 0.00 -0.08 0.15 -0.04 3.93 3.96 1lr1A9 GLU 2 H 0.00 0.18 0.14 -0.55 8.60 8.37 1lr1A9 GLU 2 HA 0.00 0.17 0.54 -0.75 4.29 4.24 1lr1A9 GLU 2 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 1lr1A9 GLU 2 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 1lr1A9 GLU 2 HG2 0.00 0.06 0.02 -0.04 2.34 2.37 1lr1A9 GLU 2 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 1lr1A9 ALA 3 H 0.00 0.08 -0.12 -0.55 8.40 7.81 1lr1A9 ALA 3 HA 0.00 0.17 0.47 -0.75 4.34 4.23 1lr1A9 ALA 3 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1lr1A9 LEU 4 H 0.00 0.06 -0.46 -0.55 8.37 7.42 1lr1A9 LEU 4 HA 0.00 0.10 0.59 -0.75 4.35 4.28 1lr1A9 LEU 4 HB2 0.00 0.18 0.10 -0.04 1.64 1.88 1lr1A9 LEU 4 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 1lr1A9 LEU 4 HG 0.00 0.09 0.01 -0.04 1.64 1.69 1lr1A9 LEU 4 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1lr1A9 LEU 4 HD23 0.00 -0.06 -0.02 -0.04 0.89 0.77 1lr1A9 LYS 5 H 0.00 0.39 -0.01 -0.55 8.42 8.25 1lr1A9 LYS 5 HA 0.00 0.11 0.56 -0.75 4.32 4.23 1lr1A9 LYS 5 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1lr1A9 LYS 5 HB3 0.00 0.00 0.11 -0.04 1.79 1.87 1lr1A9 LYS 5 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1lr1A9 LYS 5 HG3 0.00 0.04 -0.15 -0.04 1.46 1.31 1lr1A9 LYS 5 HD2 0.00 -0.03 0.15 -0.04 1.69 1.78 1lr1A9 LYS 5 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1lr1A9 LYS 5 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1lr1A9 LYS 5 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1lr1A9 ILE 6 H 0.00 0.33 -0.26 -0.55 8.25 7.77 1lr1A9 ILE 6 HA 0.00 0.06 0.38 -0.75 4.18 3.87 1lr1A9 ILE 6 HB 0.00 0.21 0.18 -0.04 1.89 2.25 1lr1A9 ILE 6 HG12 0.00 0.00 -0.19 -0.04 1.49 1.26 1lr1A9 ILE 6 HG13 0.00 -0.00 0.02 -0.04 1.21 1.19 1lr1A9 ILE 6 HG23 0.00 -0.11 -0.03 -0.04 0.93 0.74 1lr1A9 ILE 6 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.64 1lr1A9 LEU 7 H 0.00 0.08 -0.39 -0.55 8.37 7.52 1lr1A9 LEU 7 HA 0.00 0.22 0.75 -0.75 4.35 4.57 1lr1A9 LEU 7 HB2 0.00 -0.02 -0.04 -0.04 1.64 1.54 1lr1A9 LEU 7 HB3 0.00 0.05 -0.03 -0.04 1.64 1.62 1lr1A9 LEU 7 HG 0.00 -0.20 -0.38 -0.04 1.64 1.03 1lr1A9 LEU 7 HD13 0.00 0.02 -0.40 -0.04 0.93 0.51 1lr1A9 LEU 7 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1lr1A9 ASN 8 H 0.00 -0.03 -0.41 -0.55 8.53 7.54 1lr1A9 ASN 8 HA 0.00 0.05 0.40 -0.75 4.76 4.46 1lr1A9 ASN 8 HB2 0.00 0.18 0.07 -0.04 2.88 3.09 1lr1A9 ASN 8 HB3 0.00 -0.07 0.18 -0.04 2.79 2.85 1lr1A9 ASN 8 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 1lr1A9 ASN 8 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1lr1A9 ASN 9 H 0.00 0.14 -0.13 -0.55 8.53 7.99 1lr1A9 ASN 9 HA 0.00 -0.02 0.40 -0.75 4.76 4.38 1lr1A9 ASN 9 HB2 0.00 0.21 0.09 -0.04 2.88 3.14 1lr1A9 ASN 9 HB3 0.00 -0.10 0.09 -0.04 2.79 2.75 1lr1A9 ASN 9 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 1lr1A9 ASN 9 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1lr1A9 ILE 10 H 0.00 0.18 0.11 -0.55 8.25 7.99 1lr1A9 ILE 10 HA 0.00 0.08 0.33 -0.75 4.18 3.83 1lr1A9 ILE 10 HB 0.00 0.05 0.07 -0.04 1.89 1.97 1lr1A9 ILE 10 HG12 0.00 0.07 -0.20 -0.04 1.49 1.32 1lr1A9 ILE 10 HG13 0.00 0.07 -0.01 -0.04 1.21 1.23 1lr1A9 ILE 10 HG23 0.00 0.01 0.06 -0.04 0.93 0.95 1lr1A9 ILE 10 HD13 0.00 -0.02 0.09 -0.04 0.88 0.91 1lr1A9 ARG 11 H 0.00 0.00 -0.43 -0.55 8.46 7.49 1lr1A9 ARG 11 HA 0.00 0.10 0.40 -0.75 4.34 4.08 1lr1A9 ARG 11 HB2 0.00 0.07 0.01 -0.04 1.90 1.94 1lr1A9 ARG 11 HB3 0.00 -0.01 0.07 -0.04 1.80 1.82 1lr1A9 ARG 11 HG2 0.00 -0.14 0.03 -0.04 1.67 1.52 1lr1A9 ARG 11 HG3 0.00 0.11 0.00 -0.04 1.67 1.74 1lr1A9 ARG 11 HD2 0.00 0.05 -0.01 -0.04 3.22 3.21 1lr1A9 ARG 11 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1lr1A9 THR 12 H 0.00 0.23 -0.02 -0.55 8.28 7.94 1lr1A9 THR 12 HA 0.00 0.08 0.61 -0.75 4.39 4.32 1lr1A9 THR 12 HB 0.00 0.47 0.27 -0.04 4.32 5.02 1lr1A9 THR 12 HG23 0.00 -0.02 0.02 -0.04 1.22 1.17 1lr1A9 LEU 13 H 0.00 0.72 0.00 -0.55 8.37 8.54 1lr1A9 LEU 13 HA 0.00 0.05 0.40 -0.75 4.35 4.05 1lr1A9 LEU 13 HB2 0.00 0.44 0.00 -0.04 1.64 2.05 1lr1A9 LEU 13 HB3 0.00 -0.16 -0.05 -0.04 1.64 1.39 1lr1A9 LEU 13 HG 0.00 -0.01 -0.08 -0.04 1.64 1.51 1lr1A9 LEU 13 HD13 0.00 -0.02 -0.34 -0.04 0.93 0.52 1lr1A9 LEU 13 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 1lr1A9 ARG 14 H 0.00 0.57 -0.11 -0.55 8.46 8.38 1lr1A9 ARG 14 HA 0.00 -0.03 0.32 -0.75 4.34 3.87 1lr1A9 ARG 14 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 1lr1A9 ARG 14 HB3 0.00 0.10 0.09 -0.04 1.80 1.96 1lr1A9 ARG 14 HG2 0.00 0.02 -0.16 -0.04 1.67 1.48 1lr1A9 ARG 14 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 1lr1A9 ARG 14 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1lr1A9 ARG 14 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 1lr1A9 ALA 15 H 0.00 0.23 -0.63 -0.55 8.40 7.46 1lr1A9 ALA 15 HA 0.00 0.08 0.58 -0.75 4.34 4.24 1lr1A9 ALA 15 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1lr1A9 GLN 16 H 0.00 0.64 0.13 -0.55 8.47 8.69 1lr1A9 GLN 16 HA 0.00 0.03 0.43 -0.75 4.36 4.07 1lr1A9 GLN 16 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1lr1A9 GLN 16 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1lr1A9 GLN 16 HG2 0.00 0.09 0.30 -0.04 2.40 2.75 1lr1A9 GLN 16 HG3 0.00 0.00 -0.14 -0.04 2.39 2.21 1lr1A9 GLN 16 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 1lr1A9 GLN 16 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 1lr1A9 ALA 17 H 0.00 0.50 -0.48 -0.55 8.40 7.87 1lr1A9 ALA 17 HA 0.00 0.06 0.52 -0.75 4.34 4.16 1lr1A9 ALA 17 HB3 0.00 0.04 -0.05 -0.04 1.41 1.35 1lr1A9 ARG 18 H 0.00 0.21 -0.40 -0.55 8.46 7.71 1lr1A9 ARG 18 HA 0.00 -0.00 0.39 -0.75 4.34 3.97 1lr1A9 ARG 18 HB2 0.00 0.25 0.19 -0.04 1.90 2.30 1lr1A9 ARG 18 HB3 0.00 -0.09 0.07 -0.04 1.80 1.74 1lr1A9 ARG 18 HG2 0.00 0.33 0.50 -0.04 1.67 2.46 1lr1A9 ARG 18 HG3 0.00 -0.11 0.12 -0.04 1.67 1.64 1lr1A9 ARG 18 HD2 0.00 -0.01 0.11 -0.04 3.22 3.28 1lr1A9 ARG 18 HD3 0.00 -0.08 0.02 -0.04 3.22 3.11 1lr1A9 GLU 19 H 0.00 0.19 -0.80 -0.55 8.60 7.44 1lr1A9 GLU 19 HA 0.00 0.06 0.51 -0.75 4.29 4.10 1lr1A9 GLU 19 HB2 0.00 0.10 0.06 -0.04 2.09 2.21 1lr1A9 GLU 19 HB3 0.00 -0.06 0.19 -0.04 1.99 2.08 1lr1A9 GLU 19 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1lr1A9 GLU 19 HG3 0.00 0.06 -0.02 -0.04 2.34 2.35 1lr1A9 SER 20 H 0.00 0.46 -0.75 -0.55 8.46 7.62 1lr1A9 SER 20 HA 0.00 0.02 0.47 -0.75 4.49 4.22 1lr1A9 SER 20 HB2 0.00 0.10 0.02 -0.04 3.95 4.03 1lr1A9 SER 20 HB3 0.00 -0.32 0.23 -0.04 3.93 3.80 1lr1A9 THR 21 H 0.00 0.05 0.15 -0.55 8.28 7.93 1lr1A9 THR 21 HA 0.00 0.30 0.84 -0.75 4.39 4.78 1lr1A9 THR 21 HB 0.00 -0.18 0.25 -0.04 4.32 4.35 1lr1A9 THR 21 HG23 0.00 0.06 -0.03 -0.04 1.22 1.20 1lr1A9 LEU 22 H 0.00 0.22 0.18 -0.55 8.37 8.23 1lr1A9 LEU 22 HA 0.00 0.20 0.51 -0.75 4.35 4.30 1lr1A9 LEU 22 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 1lr1A9 LEU 22 HB3 0.00 0.07 0.16 -0.04 1.64 1.82 1lr1A9 LEU 22 HG 0.00 -0.13 -0.27 -0.04 1.64 1.20 1lr1A9 LEU 22 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 1lr1A9 LEU 22 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 1lr1A9 GLU 23 H 0.00 0.08 -0.32 -0.55 8.60 7.81 1lr1A9 GLU 23 HA 0.00 0.04 0.30 -0.75 4.29 3.87 1lr1A9 GLU 23 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1lr1A9 GLU 23 HB3 0.00 0.05 -0.04 -0.04 1.99 1.96 1lr1A9 GLU 23 HG2 0.00 0.01 -0.15 -0.04 2.34 2.16 1lr1A9 GLU 23 HG3 0.00 -0.00 0.04 -0.04 2.34 2.33 1lr1A9 THR 24 H 0.00 0.25 -0.87 -0.55 8.28 7.12 1lr1A9 THR 24 HA 0.00 0.08 0.33 -0.75 4.39 4.05 1lr1A9 THR 24 HB 0.00 0.10 0.05 -0.04 4.32 4.42 1lr1A9 THR 24 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 1lr1A9 LEU 25 H 0.00 0.83 -0.01 -0.55 8.37 8.64 1lr1A9 LEU 25 HA 0.00 -0.04 0.56 -0.75 4.35 4.12 1lr1A9 LEU 25 HB2 0.00 -0.04 0.03 -0.04 1.64 1.59 1lr1A9 LEU 25 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 1lr1A9 LEU 25 HG 0.00 0.44 0.25 -0.04 1.64 2.29 1lr1A9 LEU 25 HD13 0.00 0.02 -0.14 -0.04 0.93 0.77 1lr1A9 LEU 25 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86 1lr1A9 GLU 26 H 0.00 0.24 -0.18 -0.55 8.60 8.12 1lr1A9 GLU 26 HA 0.00 -0.02 0.32 -0.75 4.29 3.84 1lr1A9 GLU 26 HB2 0.00 -0.06 0.09 -0.04 2.09 2.08 1lr1A9 GLU 26 HB3 0.00 0.17 0.15 -0.04 1.99 2.27 1lr1A9 GLU 26 HG2 0.00 0.06 -0.13 -0.04 2.34 2.22 1lr1A9 GLU 26 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1lr1A9 GLU 27 H 0.00 0.21 -0.85 -0.55 8.60 7.41 1lr1A9 GLU 27 HA 0.00 0.08 0.58 -0.75 4.29 4.20 1lr1A9 GLU 27 HB2 0.00 0.18 0.22 -0.04 2.09 2.45 1lr1A9 GLU 27 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1lr1A9 GLU 27 HG2 0.00 0.36 -0.03 -0.04 2.34 2.63 1lr1A9 GLU 27 HG3 0.00 -0.05 -0.06 -0.04 2.34 2.19 1lr1A9 MET 28 H 0.00 0.65 0.27 -0.55 8.47 8.85 1lr1A9 MET 28 HA 0.00 0.16 0.71 -0.75 4.52 4.64 1lr1A9 MET 28 HB2 0.00 -0.09 0.13 -0.04 2.15 2.15 1lr1A9 MET 28 HB3 0.00 -0.03 -0.06 -0.04 2.03 1.90 1lr1A9 MET 28 HG2 0.00 0.05 0.09 -0.04 2.63 2.73 1lr1A9 MET 28 HG3 0.00 0.02 0.08 -0.04 2.56 2.62 1lr1A9 MET 28 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 1lr1A9 LEU 29 H 0.00 0.28 0.33 -0.55 8.37 8.43 1lr1A9 LEU 29 HA 0.00 -0.00 0.41 -0.75 4.35 4.00 1lr1A9 LEU 29 HB2 0.00 -0.10 0.17 -0.04 1.64 1.67 1lr1A9 LEU 29 HB3 0.00 0.12 -0.12 -0.04 1.64 1.60 1lr1A9 LEU 29 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 1lr1A9 LEU 29 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 1lr1A9 LEU 29 HD23 0.00 0.00 -0.07 -0.04 0.89 0.78 1lr1A9 GLU 30 H 0.00 0.47 -0.30 -0.55 8.60 8.23 1lr1A9 GLU 30 HA 0.00 0.01 0.36 -0.75 4.29 3.91 1lr1A9 GLU 30 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 1lr1A9 GLU 30 HB3 0.00 0.24 0.03 -0.04 1.99 2.22 1lr1A9 GLU 30 HG2 0.00 -0.05 -0.17 -0.04 2.34 2.08 1lr1A9 GLU 30 HG3 0.00 -0.07 0.07 -0.04 2.34 2.30 1lr1A9 LYS 31 H 0.00 0.29 -0.55 -0.55 8.42 7.61 1lr1A9 LYS 31 HA 0.00 0.08 0.68 -0.75 4.32 4.32 1lr1A9 LYS 31 HB2 0.00 0.10 0.08 -0.04 1.87 2.00 1lr1A9 LYS 31 HB3 0.00 -0.06 0.11 -0.04 1.79 1.80 1lr1A9 LYS 31 HG2 0.00 0.26 0.13 -0.04 1.46 1.81 1lr1A9 LYS 31 HG3 0.00 -0.00 0.12 -0.04 1.46 1.53 1lr1A9 LYS 31 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1lr1A9 LYS 31 HD3 0.00 -0.11 -0.28 -0.04 1.68 1.24 1lr1A9 LYS 31 HE2 0.00 0.11 0.06 -0.04 2.99 3.13 1lr1A9 LYS 31 HE3 0.00 0.01 0.06 -0.04 2.99 3.02 1lr1A9 LEU 32 H 0.00 0.51 -0.12 -0.55 8.37 8.21 1lr1A9 LEU 32 HA 0.00 -0.00 0.45 -0.75 4.35 4.05 1lr1A9 LEU 32 HB2 0.00 0.14 0.05 -0.04 1.64 1.78 1lr1A9 LEU 32 HB3 0.00 0.10 0.14 -0.04 1.64 1.84 1lr1A9 LEU 32 HG 0.00 -0.02 0.00 -0.04 1.64 1.58 1lr1A9 LEU 32 HD13 0.00 0.00 0.10 -0.04 0.93 0.99 1lr1A9 LEU 32 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1lr1A9 GLU 33 H 0.00 0.36 -0.46 -0.55 8.60 7.95 1lr1A9 GLU 33 HA 0.00 0.11 0.69 -0.75 4.29 4.33 1lr1A9 GLU 33 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 1lr1A9 GLU 33 HB3 0.00 0.07 0.06 -0.04 1.99 2.07 1lr1A9 GLU 33 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 1lr1A9 GLU 33 HG3 0.00 0.30 0.15 -0.04 2.34 2.75 1lr1A9 VAL 34 H 0.00 0.34 -0.13 -0.55 8.24 7.89 1lr1A9 VAL 34 HA 0.00 0.05 0.50 -0.75 4.13 3.93 1lr1A9 VAL 34 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 1lr1A9 VAL 34 HG13 0.00 0.07 0.13 -0.04 0.97 1.13 1lr1A9 VAL 34 HG23 0.00 0.03 0.14 -0.04 0.95 1.09 1lr1A9 VAL 35 H 0.00 0.61 -0.23 -0.55 8.24 8.07 1lr1A9 VAL 35 HA 0.00 0.06 0.38 -0.75 4.13 3.81 1lr1A9 VAL 35 HB 0.00 0.12 0.12 -0.04 2.12 2.32 1lr1A9 VAL 35 HG13 0.00 -0.07 0.06 -0.04 0.97 0.92 1lr1A9 VAL 35 HG23 0.00 -0.04 0.00 -0.04 0.95 0.88 1lr1A9 VAL 36 H 0.00 0.28 -0.56 -0.55 8.24 7.40 1lr1A9 VAL 36 HA 0.00 -0.02 0.76 -0.75 4.13 4.12 1lr1A9 VAL 36 HB 0.00 0.05 0.01 -0.04 2.12 2.14 1lr1A9 VAL 36 HG13 0.00 0.00 0.06 -0.04 0.97 1.00 1lr1A9 VAL 36 HG23 0.00 0.05 0.18 -0.04 0.95 1.14 1lr1A9 ASN 37 H 0.00 0.52 -0.02 -0.55 8.53 8.48 1lr1A9 ASN 37 HA 0.00 0.00 0.34 -0.75 4.76 4.34 1lr1A9 ASN 37 HB2 0.00 0.02 0.13 -0.04 2.88 2.99 1lr1A9 ASN 37 HB3 0.00 0.17 0.24 -0.04 2.79 3.15 1lr1A9 ASN 37 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1lr1A9 ASN 37 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1lr1A9 GLU 38 H 0.00 0.39 -0.56 -0.55 8.60 7.88 1lr1A9 GLU 38 HA 0.00 0.11 0.62 -0.75 4.29 4.27 1lr1A9 GLU 38 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 1lr1A9 GLU 38 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1lr1A9 GLU 38 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1lr1A9 GLU 38 HG3 0.00 0.11 0.01 -0.04 2.34 2.42 1lr1A9 ARG 39 H 0.00 0.30 0.00 -0.55 8.46 8.21 1lr1A9 ARG 39 HA 0.00 0.03 0.60 -0.75 4.34 4.21 1lr1A9 ARG 39 HB2 0.00 0.38 0.34 -0.04 1.90 2.58 1lr1A9 ARG 39 HB3 0.00 -0.03 0.10 -0.04 1.80 1.83 1lr1A9 ARG 39 HG2 0.00 0.04 0.07 -0.04 1.67 1.73 1lr1A9 ARG 39 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1lr1A9 ARG 39 HD2 0.00 0.02 0.03 -0.04 3.22 3.24 1lr1A9 ARG 39 HD3 0.00 -0.12 0.12 -0.04 3.22 3.19 1lr1A9 ARG 40 H 0.00 0.17 0.32 -0.55 8.46 8.39 1lr1A9 ARG 40 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 1lr1A9 ARG 40 HB2 0.00 -0.17 -0.00 -0.04 1.90 1.69 1lr1A9 ARG 40 HB3 0.00 0.08 -0.16 -0.04 1.80 1.67 1lr1A9 ARG 40 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 1lr1A9 ARG 40 HG3 0.00 0.00 -0.05 -0.04 1.67 1.59 1lr1A9 ARG 40 HD2 0.00 -0.03 0.12 -0.04 3.22 3.26 1lr1A9 ARG 40 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1lr1A9 GLU 41 H 0.00 0.29 -0.70 -0.55 8.60 7.64 1lr1A9 GLU 41 HA 0.00 0.08 0.61 -0.75 4.29 4.22 1lr1A9 GLU 41 HB2 0.00 0.12 0.13 -0.04 2.09 2.30 1lr1A9 GLU 41 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 1lr1A9 GLU 41 HG2 0.00 -0.07 -0.02 -0.04 2.34 2.21 1lr1A9 GLU 41 HG3 0.00 0.07 0.04 -0.04 2.34 2.41 1lr1A9 GLU 42 H 0.00 0.50 0.06 -0.55 8.60 8.61 1lr1A9 GLU 42 HA 0.00 0.08 0.61 -0.75 4.29 4.23 1lr1A9 GLU 42 HB2 0.00 0.04 0.18 -0.04 2.09 2.27 1lr1A9 GLU 42 HB3 0.00 0.03 0.23 -0.04 1.99 2.21 1lr1A9 GLU 42 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1lr1A9 GLU 42 HG3 0.00 -0.05 -0.14 -0.04 2.34 2.11 1lr1A9 GLU 43 H 0.00 0.81 0.20 -0.55 8.60 9.07 1lr1A9 GLU 43 HA 0.00 0.02 0.41 -0.75 4.29 3.96 1lr1A9 GLU 43 HB2 0.00 -0.06 0.10 -0.04 2.09 2.09 1lr1A9 GLU 43 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 1lr1A9 GLU 43 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.22 1lr1A9 GLU 43 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 1lr1A9 SER 44 H 0.00 0.36 -0.34 -0.55 8.46 7.93 1lr1A9 SER 44 HA 0.00 0.01 0.38 -0.75 4.49 4.12 1lr1A9 SER 44 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 1lr1A9 SER 44 HB3 0.00 0.15 0.08 -0.04 3.93 4.12 1lr1A9 ALA 45 H 0.00 0.22 -0.57 -0.55 8.40 7.50 1lr1A9 ALA 45 HA 0.00 0.01 0.42 -0.75 4.34 4.01 1lr1A9 ALA 45 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 1lr1A9 ALA 46 H 0.00 0.49 -0.15 -0.55 8.40 8.19 1lr1A9 ALA 46 HA 0.00 0.01 0.42 -0.75 4.34 4.01 1lr1A9 ALA 46 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1lr1A9 ALA 47 H 0.00 0.49 -0.16 -0.55 8.40 8.18 1lr1A9 ALA 47 HA 0.00 0.02 0.45 -0.75 4.34 4.06 1lr1A9 ALA 47 HB3 0.00 0.02 0.10 -0.04 1.41 1.48 1lr1A9 ALA 48 H 0.00 0.49 -0.15 -0.55 8.40 8.19 1lr1A9 ALA 48 HA 0.00 0.07 0.46 -0.75 4.34 4.11 1lr1A9 ALA 48 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 1lr1A9 GLU 49 H 0.00 0.57 -0.12 -0.55 8.60 8.50 1lr1A9 GLU 49 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 1lr1A9 GLU 49 HB2 0.00 -0.08 0.04 -0.04 2.09 2.02 1lr1A9 GLU 49 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1lr1A9 GLU 49 HG2 0.00 0.13 0.25 -0.04 2.34 2.68 1lr1A9 GLU 49 HG3 0.00 0.03 -0.12 -0.04 2.34 2.21 1lr1A9 VAL 50 H 0.00 0.26 -0.55 -0.55 8.24 7.40 1lr1A9 VAL 50 HA 0.00 -0.06 0.35 -0.75 4.13 3.67 1lr1A9 VAL 50 HB 0.00 0.25 0.16 -0.04 2.12 2.48 1lr1A9 VAL 50 HG13 0.00 -0.05 -0.03 -0.04 0.97 0.85 1lr1A9 VAL 50 HG23 0.00 -0.02 0.14 -0.04 0.95 1.03 1lr1A9 GLU 51 H 0.00 0.41 -0.29 -0.55 8.60 8.17 1lr1A9 GLU 51 HA 0.00 0.02 0.46 -0.75 4.29 4.02 1lr1A9 GLU 51 HB2 0.00 -0.09 0.04 -0.04 2.09 2.00 1lr1A9 GLU 51 HB3 0.00 0.20 -0.00 -0.04 1.99 2.15 1lr1A9 GLU 51 HG2 0.00 -0.03 -0.17 -0.04 2.34 2.10 1lr1A9 GLU 51 HG3 0.00 0.01 -0.10 -0.04 2.34 2.21 1lr1A9 GLU 52 H 0.00 -0.01 0.14 -0.55 8.60 8.18 1lr1A9 GLU 52 HA 0.00 0.10 0.54 -0.75 4.29 4.17 1lr1A9 GLU 52 HB2 0.00 0.31 -0.04 -0.04 2.09 2.32 1lr1A9 GLU 52 HB3 0.00 -0.09 -0.04 -0.04 1.99 1.82 1lr1A9 GLU 52 HG2 0.00 -0.02 -0.22 -0.04 2.34 2.05 1lr1A9 GLU 52 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1lr1A9 ARG 53 H 0.00 0.12 0.11 -0.55 8.46 8.14 1lr1A9 ARG 53 HA 0.00 0.08 0.39 -0.75 4.34 4.06 1lr1A9 ARG 53 HB2 0.00 0.25 -0.03 -0.04 1.90 2.08 1lr1A9 ARG 53 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 1lr1A9 ARG 53 HG2 0.00 -0.03 0.15 -0.04 1.67 1.75 1lr1A9 ARG 53 HG3 0.00 0.01 0.11 -0.04 1.67 1.76 1lr1A9 ARG 53 HD2 0.00 -0.02 0.05 -0.04 3.22 3.20 1lr1A9 ARG 53 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1lr1A9 THR 54 H 0.00 0.17 0.15 -0.55 8.28 8.05 1lr1A9 THR 54 HA 0.00 0.07 0.54 -0.75 4.39 4.25 1lr1A9 THR 54 HB 0.00 0.20 -0.01 -0.04 4.32 4.47 1lr1A9 THR 54 HG23 0.00 -0.04 -0.05 -0.04 1.22 1.09 1lr1A9 ARG 55 H 0.00 0.18 0.12 -0.55 8.46 8.21 1lr1A9 ARG 55 HA 0.00 0.11 0.41 -0.75 4.34 4.11 1lr1A9 ARG 55 HB2 0.00 -0.01 0.19 -0.04 1.90 2.04 1lr1A9 ARG 55 HB3 0.00 0.19 -0.01 -0.04 1.80 1.94 1lr1A9 ARG 55 HG2 0.00 0.03 -0.12 -0.04 1.67 1.54 1lr1A9 ARG 55 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 1lr1A9 ARG 55 HD2 0.00 -0.00 -0.32 -0.04 3.22 2.86 1lr1A9 ARG 55 HD3 0.00 -0.11 -0.23 -0.04 3.22 2.84 1lr1A9 LYS 56 H 0.00 0.05 0.14 -0.55 8.42 8.06 1lr1A9 LYS 56 HA 0.00 0.04 0.34 -0.75 4.32 3.95 1lr1A9 LYS 56 HB2 0.00 0.25 0.02 -0.04 1.87 2.10 1lr1A9 LYS 56 HB3 0.00 -0.07 0.22 -0.04 1.79 1.91 1lr1A9 LYS 56 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 1lr1A9 LYS 56 HG3 0.00 -0.05 -0.18 -0.04 1.46 1.18 1lr1A9 LYS 56 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1lr1A9 LYS 56 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1lr1A9 LYS 56 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1lr1A9 LYS 56 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1lr1A9 LEU 57 H 0.00 0.14 0.12 -0.55 8.37 8.09 1lr1A9 LEU 57 HA 0.00 0.16 0.26 -0.75 4.35 4.01 1lr1A9 LEU 57 HB2 0.00 0.20 -0.15 -0.04 1.64 1.65 1lr1A9 LEU 57 HB3 0.00 -0.04 -0.08 -0.04 1.64 1.48 1lr1A9 LEU 57 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 1lr1A9 LEU 57 HD13 0.00 0.01 0.05 -0.04 0.93 0.94 1lr1A9 LEU 57 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84