============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 28 1.000 14.494 0.906 -11.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lv9A4 VAL 7 H 0.03 0.11 0.04 -0.55 8.24 7.86 1lv9A4 VAL 7 HA 0.08 -0.14 0.31 -0.75 4.13 3.63 1lv9A4 VAL 7 HB 0.06 0.20 -0.09 -0.04 2.12 2.25 1lv9A4 VAL 7 HG13 0.07 -0.03 0.01 -0.04 0.97 0.98 1lv9A4 VAL 7 HG23 0.02 -0.05 0.05 -0.04 0.95 0.94 1lv9A4 ARG 8 H 0.08 0.09 0.17 -0.55 8.46 8.25 1lv9A4 ARG 8 HA 0.04 0.14 0.75 -0.75 4.34 4.52 1lv9A4 ARG 8 HB2 0.01 -0.04 -0.04 -0.04 1.90 1.80 1lv9A4 ARG 8 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 1lv9A4 ARG 8 HG2 0.02 0.00 0.09 -0.04 1.67 1.74 1lv9A4 ARG 8 HG3 0.02 0.03 -0.20 -0.04 1.67 1.47 1lv9A4 ARG 8 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1lv9A4 ARG 8 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 1lv9A4 CYS 9 H 0.03 0.13 0.03 -0.55 8.50 8.14 1lv9A4 CYS 9 HA 0.08 0.18 0.75 -0.75 4.58 4.83 1lv9A4 CYS 9 HB2 0.03 -0.24 0.07 -0.04 2.97 2.79 1lv9A4 CYS 9 HB3 0.06 0.04 0.01 -0.04 2.97 3.04 1lv9A4 THR 10 H 0.02 0.10 0.10 -0.55 8.28 7.95 1lv9A4 THR 10 HA -0.03 0.28 0.87 -0.75 4.39 4.75 1lv9A4 THR 10 HB -0.04 0.03 0.11 -0.04 4.32 4.37 1lv9A4 THR 10 HG23 -0.11 0.03 -0.22 -0.04 1.22 0.87 1lv9A4 CYS 11 H 0.01 0.00 -0.06 -0.55 8.50 7.90 1lv9A4 CYS 11 HA 0.00 0.12 0.59 -0.75 4.58 4.54 1lv9A4 CYS 11 HB2 0.01 -0.06 0.01 -0.04 2.97 2.89 1lv9A4 CYS 11 HB3 0.01 0.35 -0.01 -0.04 2.97 3.28 1lv9A4 ILE 12 H -0.01 0.51 -0.02 -0.55 8.25 8.19 1lv9A4 ILE 12 HA -0.00 0.04 0.22 -0.75 4.18 3.68 1lv9A4 ILE 12 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1lv9A4 ILE 12 HG12 -0.01 -0.00 -0.00 -0.04 1.49 1.44 1lv9A4 ILE 12 HG13 -0.00 -0.00 -0.13 -0.04 1.21 1.04 1lv9A4 ILE 12 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.88 1lv9A4 ILE 12 HD13 -0.00 -0.00 0.06 -0.04 0.88 0.89 1lv9A4 SER 13 H -0.00 0.00 -0.58 -0.55 8.46 7.33 1lv9A4 SER 13 HA 0.00 0.17 0.85 -0.75 4.49 4.76 1lv9A4 SER 13 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 1lv9A4 SER 13 HB3 0.00 -0.07 0.19 -0.04 3.93 4.01 1lv9A4 ILE 14 H 0.00 0.22 0.01 -0.55 8.25 7.93 1lv9A4 ILE 14 HA 0.00 0.40 0.83 -0.75 4.18 4.66 1lv9A4 ILE 14 HB 0.01 -0.15 -0.07 -0.04 1.89 1.64 1lv9A4 ILE 14 HG12 0.00 0.15 -0.01 -0.04 1.49 1.59 1lv9A4 ILE 14 HG13 0.00 -0.08 -0.03 -0.04 1.21 1.06 1lv9A4 ILE 14 HG23 0.01 0.10 -0.06 -0.04 0.93 0.94 1lv9A4 ILE 14 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.78 1lv9A4 SER 15 H 0.00 0.05 0.05 -0.55 8.46 8.02 1lv9A4 SER 15 HA 0.00 0.16 0.79 -0.75 4.49 4.69 1lv9A4 SER 15 HB2 0.00 0.06 -0.11 -0.04 3.95 3.87 1lv9A4 SER 15 HB3 0.00 -0.07 0.08 -0.04 3.93 3.91 1lv9A4 ASN 16 H 0.00 0.26 0.03 -0.55 8.53 8.27 1lv9A4 ASN 16 HA 0.00 0.08 0.67 -0.75 4.76 4.76 1lv9A4 ASN 16 HB2 0.00 0.01 0.18 -0.04 2.88 3.03 1lv9A4 ASN 16 HB3 0.00 0.01 -0.14 -0.04 2.79 2.62 1lv9A4 ASN 16 HD21 0.00 -0.01 -0.22 -0.04 7.03 6.77 1lv9A4 ASN 16 HD22 0.00 0.07 -0.12 -0.04 7.74 7.65 1lv9A4 GLN 17 H 0.00 0.07 -0.09 -0.55 8.47 7.91 1lv9A4 GLN 17 HA 0.00 0.28 0.86 -0.75 4.36 4.75 1lv9A4 GLN 17 HB2 0.00 0.09 0.12 -0.04 2.15 2.32 1lv9A4 GLN 17 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.95 1lv9A4 GLN 17 HG2 0.00 -0.16 -0.22 -0.04 2.40 1.98 1lv9A4 GLN 17 HG3 0.00 0.05 -0.04 -0.04 2.39 2.36 1lv9A4 GLN 17 HE21 0.00 0.01 -0.02 -0.04 6.97 6.91 1lv9A4 GLN 17 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 1lv9A4 PRO 18 HA 0.00 0.04 0.33 -0.51 4.44 4.30 1lv9A4 PRO 18 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 1lv9A4 PRO 18 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1lv9A4 PRO 18 HG2 0.00 0.08 0.07 -0.04 2.03 2.14 1lv9A4 PRO 18 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1lv9A4 PRO 18 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 1lv9A4 PRO 18 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1lv9A4 VAL 19 H 0.00 -0.01 -0.80 -0.55 8.24 6.88 1lv9A4 VAL 19 HA 0.00 0.15 0.57 -0.75 4.13 4.10 1lv9A4 VAL 19 HB 0.00 0.04 0.09 -0.04 2.12 2.22 1lv9A4 VAL 19 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 1lv9A4 VAL 19 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.82 1lv9A4 ASN 20 H 0.00 0.38 -0.47 -0.55 8.53 7.89 1lv9A4 ASN 20 HA 0.00 0.09 0.27 -0.75 4.76 4.37 1lv9A4 ASN 20 HB2 0.00 -0.04 -0.03 -0.04 2.88 2.76 1lv9A4 ASN 20 HB3 0.00 -0.10 -0.09 -0.04 2.79 2.56 1lv9A4 ASN 20 HD21 0.00 -0.04 -0.18 -0.04 7.03 6.77 1lv9A4 ASN 20 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1lv9A4 PRO 21 HA 0.00 0.23 0.10 -0.51 4.44 4.26 1lv9A4 PRO 21 HB2 0.00 0.06 -0.27 -0.04 2.28 2.02 1lv9A4 PRO 21 HB3 0.00 0.07 -0.03 -0.04 2.02 2.03 1lv9A4 PRO 21 HG2 0.00 -0.01 0.01 -0.04 2.03 1.98 1lv9A4 PRO 21 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1lv9A4 PRO 21 HD2 0.00 0.09 -0.21 -0.04 3.68 3.52 1lv9A4 PRO 21 HD3 0.00 0.06 -0.02 -0.04 3.65 3.66 1lv9A4 ARG 22 H 0.00 -0.06 -0.91 -0.55 8.46 6.93 1lv9A4 ARG 22 HA 0.00 0.04 0.24 -0.75 4.34 3.87 1lv9A4 ARG 22 HB2 0.00 0.01 -0.03 -0.04 1.90 1.84 1lv9A4 ARG 22 HB3 0.00 0.04 -0.00 -0.04 1.80 1.79 1lv9A4 ARG 22 HG2 0.00 0.04 0.01 -0.04 1.67 1.67 1lv9A4 ARG 22 HG3 0.00 -0.11 -0.04 -0.04 1.67 1.48 1lv9A4 ARG 22 HD2 0.00 0.01 0.01 -0.04 3.22 3.21 1lv9A4 ARG 22 HD3 0.00 0.04 0.00 -0.04 3.22 3.22 1lv9A4 SER 23 H 0.00 0.48 -0.66 -0.55 8.46 7.73 1lv9A4 SER 23 HA 0.00 0.42 0.79 -0.75 4.49 4.94 1lv9A4 SER 23 HB2 0.00 0.08 -0.04 -0.04 3.95 3.95 1lv9A4 SER 23 HB3 0.00 -0.22 -0.35 -0.04 3.93 3.32 1lv9A4 LEU 24 H 0.00 0.48 0.19 -0.55 8.37 8.50 1lv9A4 LEU 24 HA 0.00 0.08 0.75 -0.75 4.35 4.43 1lv9A4 LEU 24 HB2 0.00 0.09 -0.03 -0.04 1.64 1.66 1lv9A4 LEU 24 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 1lv9A4 LEU 24 HG 0.00 -0.18 0.03 -0.04 1.64 1.44 1lv9A4 LEU 24 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1lv9A4 LEU 24 HD23 0.00 0.02 -0.22 -0.04 0.89 0.65 1lv9A4 GLU 25 H 0.00 0.25 0.26 -0.55 8.60 8.57 1lv9A4 GLU 25 HA 0.00 0.19 0.81 -0.75 4.29 4.54 1lv9A4 GLU 25 HB2 0.00 -0.16 -0.51 -0.04 2.09 1.38 1lv9A4 GLU 25 HB3 0.00 -0.10 -0.05 -0.04 1.99 1.80 1lv9A4 GLU 25 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 1lv9A4 GLU 25 HG3 0.00 -0.07 -0.03 -0.04 2.34 2.20 1lv9A4 LYS 26 H 0.00 0.31 0.30 -0.55 8.42 8.48 1lv9A4 LYS 26 HA 0.00 0.32 0.88 -0.75 4.32 4.77 1lv9A4 LYS 26 HB2 0.00 -0.02 0.21 -0.04 1.87 2.02 1lv9A4 LYS 26 HB3 0.00 0.07 0.11 -0.04 1.79 1.93 1lv9A4 LYS 26 HG2 0.00 -0.10 -0.06 -0.04 1.46 1.27 1lv9A4 LYS 26 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 1lv9A4 LYS 26 HD2 0.00 0.06 -0.01 -0.04 1.69 1.70 1lv9A4 LYS 26 HD3 0.00 0.02 -0.22 -0.04 1.68 1.45 1lv9A4 LYS 26 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1lv9A4 LYS 26 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1lv9A4 GLU 28 H 0.00 0.30 0.10 -0.55 8.60 8.46 1lv9A4 GLU 28 HA 0.00 -0.06 0.33 -0.75 4.29 3.81 1lv9A4 GLU 28 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.04 1lv9A4 GLU 28 HB3 0.01 -0.07 0.17 -0.04 1.99 2.06 1lv9A4 GLU 28 HG2 0.01 0.10 -0.35 -0.04 2.34 2.06 1lv9A4 GLU 28 HG3 0.00 0.00 -0.03 -0.04 2.34 2.28 1lv9A4 ILE 29 H 0.00 0.12 0.14 -0.55 8.25 7.97 1lv9A4 ILE 29 HA 0.01 0.32 0.82 -0.75 4.18 4.57 1lv9A4 ILE 29 HB 0.00 -0.01 0.06 -0.04 1.89 1.90 1lv9A4 ILE 29 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 1lv9A4 ILE 29 HG13 0.00 -0.05 0.16 -0.04 1.21 1.29 1lv9A4 ILE 29 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.80 1lv9A4 ILE 29 HD13 0.00 0.01 -0.26 -0.04 0.88 0.59 1lv9A4 ILE 30 H 0.01 0.66 0.49 -0.55 8.25 8.85 1lv9A4 ILE 30 HA 0.00 0.22 0.86 -0.75 4.18 4.50 1lv9A4 ILE 30 HB 0.01 -0.11 -0.03 -0.04 1.89 1.73 1lv9A4 ILE 30 HG12 0.01 0.06 -0.40 -0.04 1.49 1.13 1lv9A4 ILE 30 HG13 0.01 0.25 -0.21 -0.04 1.21 1.22 1lv9A4 ILE 30 HG23 0.01 0.00 0.05 -0.04 0.93 0.95 1lv9A4 ILE 30 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 1lv9A4 PRO 31 HA -0.01 0.16 0.71 -0.51 4.44 4.79 1lv9A4 PRO 31 HB2 -0.02 0.01 0.12 -0.04 2.28 2.35 1lv9A4 PRO 31 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1lv9A4 PRO 31 HG2 -0.02 -0.00 0.17 -0.04 2.03 2.14 1lv9A4 PRO 31 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1lv9A4 PRO 31 HD2 -0.00 0.07 0.16 -0.04 3.68 3.86 1lv9A4 PRO 31 HD3 -0.00 0.18 0.24 -0.04 3.65 4.02 1lv9A4 ALA 32 H 0.00 0.37 0.36 -0.55 8.40 8.58 1lv9A4 ALA 32 HA -0.00 -0.09 0.65 -0.75 4.34 4.14 1lv9A4 ALA 32 HB3 0.03 -0.10 0.06 -0.04 1.41 1.36 1lv9A4 SER 33 H -0.07 -0.09 0.14 -0.55 8.46 7.90 1lv9A4 SER 33 HA -0.02 0.13 0.21 -0.75 4.49 4.05 1lv9A4 SER 33 HB2 -0.05 0.02 -0.07 -0.04 3.95 3.81 1lv9A4 SER 33 HB3 -0.04 0.16 -0.22 -0.04 3.93 3.80 1lv9A4 GLN 34 H -0.20 0.18 0.13 -0.55 8.47 8.04 1lv9A4 GLN 34 HA -0.20 0.10 0.32 -0.75 4.36 3.82 1lv9A4 GLN 34 HB2 -0.64 0.05 0.09 -0.04 2.15 1.60 1lv9A4 GLN 34 HB3 -0.34 0.03 0.14 -0.04 2.02 1.81 1lv9A4 GLN 34 HG2 -0.63 -0.27 0.09 -0.04 2.40 1.55 1lv9A4 GLN 34 HG3 -2.46 0.05 -0.11 -0.04 2.39 -0.17 1lv9A4 GLN 34 HE21 -0.22 -0.02 -0.01 -0.04 6.97 6.68 1lv9A4 GLN 34 HE22 -0.08 0.03 0.01 -0.04 7.69 7.61 1lv9A4 PHE 35 H -0.16 -0.26 -0.65 -0.55 8.34 6.72 1lv9A4 PHE 35 HA 0.00 0.18 0.95 -0.75 4.62 5.00 1lv9A4 PHE 35 HB2 0.00 -0.20 0.08 -0.04 3.15 2.99 1lv9A4 PHE 35 HB3 0.00 0.24 0.11 -0.04 3.06 3.37 1lv9A4 PHE 35 HD2 0.00 0.05 -0.02 -0.04 7.28 7.27 1lv9A4 PHE 35 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1lv9A4 PHE 35 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1lv9A4 CYS 36 H 0.12 -0.14 -0.13 -0.55 8.50 7.81 1lv9A4 CYS 36 HA 0.06 0.35 0.58 -0.75 4.58 4.82 1lv9A4 CYS 36 HB2 0.09 -0.08 -0.50 -0.04 2.97 2.45 1lv9A4 CYS 36 HB3 0.05 -0.05 -0.16 -0.04 2.97 2.78 1lv9A4 PRO 37 HA -0.00 0.18 0.39 -0.51 4.44 4.50 1lv9A4 PRO 37 HB2 0.00 0.00 0.20 -0.04 2.28 2.44 1lv9A4 PRO 37 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 1lv9A4 PRO 37 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 1lv9A4 PRO 37 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1lv9A4 PRO 37 HD2 0.03 0.09 0.03 -0.04 3.68 3.79 1lv9A4 PRO 37 HD3 0.02 0.22 -0.07 -0.04 3.65 3.78 1lv9A4 ARG 38 H 0.01 0.63 0.19 -0.55 8.46 8.74 1lv9A4 ARG 38 HA 0.01 0.11 0.51 -0.75 4.34 4.21 1lv9A4 ARG 38 HB2 0.02 -0.10 -0.37 -0.04 1.90 1.42 1lv9A4 ARG 38 HB3 0.01 -0.16 -0.08 -0.04 1.80 1.53 1lv9A4 ARG 38 HG2 0.01 0.02 -0.60 -0.04 1.67 1.07 1lv9A4 ARG 38 HG3 0.01 -0.01 -0.22 -0.04 1.67 1.41 1lv9A4 ARG 38 HD2 0.01 -0.07 0.21 -0.04 3.22 3.33 1lv9A4 ARG 38 HD3 0.01 0.17 0.29 -0.04 3.22 3.65 1lv9A4 VAL 39 H 0.01 0.16 0.09 -0.55 8.24 7.95 1lv9A4 VAL 39 HA 0.01 0.21 0.98 -0.75 4.13 4.57 1lv9A4 VAL 39 HB 0.01 -0.06 0.03 -0.04 2.12 2.06 1lv9A4 VAL 39 HG13 0.00 0.02 0.07 -0.04 0.97 1.02 1lv9A4 VAL 39 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 1lv9A4 GLU 40 H 0.01 0.67 0.39 -0.55 8.60 9.12 1lv9A4 GLU 40 HA 0.02 0.13 0.79 -0.75 4.29 4.48 1lv9A4 GLU 40 HB2 0.02 -0.02 -0.05 -0.04 2.09 1.99 1lv9A4 GLU 40 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 1lv9A4 GLU 40 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 1lv9A4 GLU 40 HG3 0.05 -0.02 -0.05 -0.04 2.34 2.28 1lv9A4 ILE 41 H 0.01 0.39 0.30 -0.55 8.25 8.41 1lv9A4 ILE 41 HA 0.01 0.53 1.01 -0.75 4.18 4.97 1lv9A4 ILE 41 HB 0.01 0.10 -0.35 -0.04 1.89 1.61 1lv9A4 ILE 41 HG12 0.01 -0.08 -0.26 -0.04 1.49 1.11 1lv9A4 ILE 41 HG13 0.01 0.19 -0.28 -0.04 1.21 1.09 1lv9A4 ILE 41 HG23 0.01 -0.09 -0.24 -0.04 0.93 0.57 1lv9A4 ILE 41 HD13 0.01 -0.08 -0.44 -0.04 0.88 0.33 1lv9A4 ILE 42 H 0.01 0.44 0.19 -0.55 8.25 8.34 1lv9A4 ILE 42 HA 0.01 0.18 1.11 -0.75 4.18 4.72 1lv9A4 ILE 42 HB 0.01 -0.01 0.29 -0.04 1.89 2.13 1lv9A4 ILE 42 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 1lv9A4 ILE 42 HG13 0.01 0.03 -0.13 -0.04 1.21 1.08 1lv9A4 ILE 42 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.87 1lv9A4 ILE 42 HD13 0.01 0.03 -0.06 -0.04 0.88 0.82 1lv9A4 ALA 43 H 0.00 0.25 0.17 -0.55 8.40 8.28 1lv9A4 ALA 43 HA 0.00 0.16 0.57 -0.75 4.34 4.32 1lv9A4 ALA 43 HB3 0.00 -0.02 -0.07 -0.04 1.41 1.29 1lv9A4 THR 44 H 0.00 0.20 0.33 -0.55 8.28 8.26 1lv9A4 THR 44 HA 0.00 0.32 1.25 -0.75 4.39 5.21 1lv9A4 THR 44 HB 0.00 -0.25 0.26 -0.04 4.32 4.29 1lv9A4 THR 44 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 1lv9A4 MET 45 H 0.00 0.73 0.18 -0.55 8.47 8.84 1lv9A4 MET 45 HA 0.00 0.17 0.13 -0.75 4.52 4.07 1lv9A4 MET 45 HB2 0.00 -0.12 0.03 -0.04 2.15 2.02 1lv9A4 MET 45 HB3 0.00 -0.06 -0.28 -0.04 2.03 1.66 1lv9A4 MET 45 HG2 0.00 0.41 -0.12 -0.04 2.63 2.89 1lv9A4 MET 45 HG3 0.00 -0.08 -0.30 -0.04 2.56 2.14 1lv9A4 MET 45 HE3 0.00 -0.02 -0.24 -0.04 2.10 1.80 1lv9A4 LYS 46 H 0.00 0.16 -0.55 -0.55 8.42 7.49 1lv9A4 LYS 46 HA 0.00 -0.01 0.77 -0.75 4.32 4.33 1lv9A4 LYS 46 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1lv9A4 LYS 46 HB3 0.00 0.13 0.33 -0.04 1.79 2.22 1lv9A4 LYS 46 HG2 0.00 -0.09 0.06 -0.04 1.46 1.40 1lv9A4 LYS 46 HG3 0.00 0.04 0.09 -0.04 1.46 1.55 1lv9A4 LYS 46 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1lv9A4 LYS 46 HD3 0.00 0.02 -0.14 -0.04 1.68 1.53 1lv9A4 LYS 46 HE2 0.00 -0.11 -0.06 -0.04 2.99 2.78 1lv9A4 LYS 46 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1lv9A4 LYS 47 H 0.00 -0.01 0.13 -0.55 8.42 7.99 1lv9A4 LYS 47 HA 0.00 0.11 0.29 -0.75 4.32 3.96 1lv9A4 LYS 47 HB2 0.00 0.27 0.05 -0.04 1.87 2.15 1lv9A4 LYS 47 HB3 0.00 -0.06 -0.20 -0.04 1.79 1.50 1lv9A4 LYS 47 HG2 0.00 -0.00 -0.11 -0.04 1.46 1.31 1lv9A4 LYS 47 HG3 0.00 -0.03 -0.07 -0.04 1.46 1.32 1lv9A4 LYS 47 HD2 0.00 0.09 0.12 -0.04 1.69 1.86 1lv9A4 LYS 47 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1lv9A4 LYS 47 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1lv9A4 LYS 47 HE3 0.00 -0.02 0.15 -0.04 2.99 3.08 1lv9A4 LYS 48 H 0.00 0.13 0.05 -0.55 8.42 8.04 1lv9A4 LYS 48 HA 0.00 0.19 0.60 -0.75 4.32 4.35 1lv9A4 LYS 48 HB2 0.00 0.06 -0.36 -0.04 1.87 1.53 1lv9A4 LYS 48 HB3 0.00 -0.03 -0.09 -0.04 1.79 1.63 1lv9A4 LYS 48 HG2 0.00 0.03 0.13 -0.04 1.46 1.57 1lv9A4 LYS 48 HG3 0.00 0.04 0.08 -0.04 1.46 1.55 1lv9A4 LYS 48 HD2 0.00 0.01 -0.02 -0.04 1.69 1.63 1lv9A4 LYS 48 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 1lv9A4 LYS 48 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1lv9A4 LYS 48 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1lv9A4 GLY 49 H 0.00 -0.11 0.21 -0.55 8.43 7.99 1lv9A4 GLY 49 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 1lv9A4 GLY 49 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 1lv9A4 GLU 50 H 0.00 0.20 0.09 -0.55 8.60 8.35 1lv9A4 GLU 50 HA 0.00 0.27 0.96 -0.75 4.29 4.76 1lv9A4 GLU 50 HB2 0.00 0.10 -0.18 -0.04 2.09 1.96 1lv9A4 GLU 50 HB3 0.00 -0.09 -0.07 -0.04 1.99 1.80 1lv9A4 GLU 50 HG2 0.00 0.02 -0.17 -0.04 2.34 2.16 1lv9A4 GLU 50 HG3 0.00 0.00 0.12 -0.04 2.34 2.42 1lv9A4 LYS 51 H 0.00 0.25 0.17 -0.55 8.42 8.29 1lv9A4 LYS 51 HA 0.00 0.22 1.09 -0.75 4.32 4.87 1lv9A4 LYS 51 HB2 0.00 0.05 -0.01 -0.04 1.87 1.87 1lv9A4 LYS 51 HB3 0.00 -0.01 -0.10 -0.04 1.79 1.64 1lv9A4 LYS 51 HG2 0.00 -0.05 0.18 -0.04 1.46 1.55 1lv9A4 LYS 51 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 1lv9A4 LYS 51 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1lv9A4 LYS 51 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1lv9A4 LYS 51 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1lv9A4 LYS 51 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1lv9A4 ARG 52 H 0.00 0.94 0.34 -0.55 8.46 9.19 1lv9A4 ARG 52 HA 0.00 0.13 0.73 -0.75 4.34 4.45 1lv9A4 ARG 52 HB2 0.00 -0.02 -0.37 -0.04 1.90 1.47 1lv9A4 ARG 52 HB3 0.00 -0.06 -0.13 -0.04 1.80 1.57 1lv9A4 ARG 52 HG2 0.00 -0.04 -0.30 -0.04 1.67 1.29 1lv9A4 ARG 52 HG3 0.00 -0.02 0.08 -0.04 1.67 1.69 1lv9A4 ARG 52 HD2 0.00 -0.06 -0.17 -0.04 3.22 2.95 1lv9A4 ARG 52 HD3 0.00 0.03 -0.21 -0.04 3.22 3.00 1lv9A4 CYS 53 H 0.00 0.29 0.16 -0.55 8.50 8.40 1lv9A4 CYS 53 HA 0.01 0.23 1.18 -0.75 4.58 5.24 1lv9A4 CYS 53 HB2 0.00 -0.06 0.12 -0.04 2.97 3.00 1lv9A4 CYS 53 HB3 0.00 -0.02 0.25 -0.04 2.97 3.17 1lv9A4 LEU 54 H 0.01 0.15 0.11 -0.55 8.37 8.09 1lv9A4 LEU 54 HA 0.01 -0.08 0.74 -0.75 4.35 4.25 1lv9A4 LEU 54 HB2 0.01 0.05 -0.05 -0.04 1.64 1.61 1lv9A4 LEU 54 HB3 0.01 -0.05 0.12 -0.04 1.64 1.67 1lv9A4 LEU 54 HG 0.00 -0.00 -0.04 -0.04 1.64 1.56 1lv9A4 LEU 54 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1lv9A4 LEU 54 HD23 0.00 -0.06 -0.32 -0.04 0.89 0.47 1lv9A4 ASN 55 H 0.01 0.02 -0.02 -0.55 8.53 7.99 1lv9A4 ASN 55 HA 0.01 0.53 0.67 -0.75 4.76 5.22 1lv9A4 ASN 55 HB2 0.01 0.00 -0.21 -0.04 2.88 2.65 1lv9A4 ASN 55 HB3 0.01 -0.01 0.10 -0.04 2.79 2.85 1lv9A4 ASN 55 HD21 0.02 0.07 -0.02 -0.04 7.03 7.06 1lv9A4 ASN 55 HD22 0.03 -0.10 -0.03 -0.04 7.74 7.60 1lv9A4 PRO 56 HA 0.01 -0.09 0.30 -0.51 4.44 4.14 1lv9A4 PRO 56 HB2 0.01 -0.08 0.19 -0.04 2.28 2.36 1lv9A4 PRO 56 HB3 0.00 0.03 -0.04 -0.04 2.02 1.97 1lv9A4 PRO 56 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 1lv9A4 PRO 56 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1lv9A4 PRO 56 HD2 0.01 0.53 0.10 -0.04 3.68 4.28 1lv9A4 PRO 56 HD3 0.01 0.01 -0.05 -0.04 3.65 3.57 1lv9A4 GLU 57 H 0.01 0.04 -0.02 -0.55 8.60 8.07 1lv9A4 GLU 57 HA 0.01 0.19 0.77 -0.75 4.29 4.50 1lv9A4 GLU 57 HB2 0.01 -0.02 0.22 -0.04 2.09 2.25 1lv9A4 GLU 57 HB3 0.01 0.11 0.02 -0.04 1.99 2.09 1lv9A4 GLU 57 HG2 0.01 0.09 0.00 -0.04 2.34 2.40 1lv9A4 GLU 57 HG3 0.01 -0.15 -0.02 -0.04 2.34 2.14 1lv9A4 SER 58 H 0.00 0.22 -0.01 -0.55 8.46 8.12 1lv9A4 SER 58 HA 0.00 0.22 0.50 -0.75 4.49 4.45 1lv9A4 SER 58 HB2 0.00 -0.06 -0.15 -0.04 3.95 3.71 1lv9A4 SER 58 HB3 0.00 -0.26 0.12 -0.04 3.93 3.75 1lv9A4 LYS 59 H 0.00 0.18 0.13 -0.55 8.42 8.18 1lv9A4 LYS 59 HA 0.00 0.26 0.67 -0.75 4.32 4.49 1lv9A4 LYS 59 HB2 0.00 -0.12 0.24 -0.04 1.87 1.95 1lv9A4 LYS 59 HB3 0.00 0.09 0.07 -0.04 1.79 1.91 1lv9A4 LYS 59 HG2 0.00 0.08 0.01 -0.04 1.46 1.51 1lv9A4 LYS 59 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 1lv9A4 LYS 59 HD2 0.00 0.04 0.03 -0.04 1.69 1.73 1lv9A4 LYS 59 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1lv9A4 LYS 59 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1lv9A4 LYS 59 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1lv9A4 ALA 60 H 0.00 0.21 0.13 -0.55 8.40 8.19 1lv9A4 ALA 60 HA 0.00 0.14 0.36 -0.75 4.34 4.09 1lv9A4 ALA 60 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1lv9A4 ILE 61 H 0.00 0.01 -0.66 -0.55 8.25 7.05 1lv9A4 ILE 61 HA 0.00 0.10 0.33 -0.75 4.18 3.86 1lv9A4 ILE 61 HB 0.00 -0.08 -0.08 -0.04 1.89 1.69 1lv9A4 ILE 61 HG12 0.00 0.24 0.08 -0.04 1.49 1.77 1lv9A4 ILE 61 HG13 0.00 -0.15 -0.01 -0.04 1.21 1.01 1lv9A4 ILE 61 HG23 0.00 0.05 -0.22 -0.04 0.93 0.72 1lv9A4 ILE 61 HD13 0.00 -0.01 0.08 -0.04 0.88 0.91 1lv9A4 LYS 62 H 0.00 0.64 -0.39 -0.55 8.42 8.12 1lv9A4 LYS 62 HA 0.00 0.02 0.40 -0.75 4.32 3.99 1lv9A4 LYS 62 HB2 0.00 0.22 0.16 -0.04 1.87 2.21 1lv9A4 LYS 62 HB3 0.00 -0.03 0.02 -0.04 1.79 1.74 1lv9A4 LYS 62 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1lv9A4 LYS 62 HG3 0.00 0.08 0.16 -0.04 1.46 1.66 1lv9A4 LYS 62 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1lv9A4 LYS 62 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1lv9A4 LYS 62 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1lv9A4 LYS 62 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1lv9A4 ASN 63 H 0.00 0.40 -0.45 -0.55 8.53 7.93 1lv9A4 ASN 63 HA 0.00 0.02 0.44 -0.75 4.76 4.47 1lv9A4 ASN 63 HB2 0.00 -0.03 0.18 -0.04 2.88 2.99 1lv9A4 ASN 63 HB3 0.00 -0.01 -0.05 -0.04 2.79 2.69 1lv9A4 ASN 63 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1lv9A4 ASN 63 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 1lv9A4 LEU 64 H 0.00 0.37 -0.38 -0.55 8.37 7.82 1lv9A4 LEU 64 HA 0.00 0.04 0.35 -0.75 4.35 3.99 1lv9A4 LEU 64 HB2 0.00 -0.10 0.20 -0.04 1.64 1.70 1lv9A4 LEU 64 HB3 0.00 0.01 0.23 -0.04 1.64 1.85 1lv9A4 LEU 64 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 1lv9A4 LEU 64 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1lv9A4 LEU 64 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 1lv9A4 LEU 65 H 0.00 0.30 -0.02 -0.55 8.37 8.10 1lv9A4 LEU 65 HA 0.00 0.11 0.46 -0.75 4.35 4.17 1lv9A4 LEU 65 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 1lv9A4 LEU 65 HB3 0.00 0.05 0.09 -0.04 1.64 1.75 1lv9A4 LEU 65 HG 0.00 0.01 -0.14 -0.04 1.64 1.47 1lv9A4 LEU 65 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1lv9A4 LEU 65 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82 1lv9A4 LYS 66 H 0.00 0.33 -0.30 -0.55 8.42 7.90 1lv9A4 LYS 66 HA 0.00 0.09 0.61 -0.75 4.32 4.26 1lv9A4 LYS 66 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 1lv9A4 LYS 66 HB3 0.00 -0.04 0.11 -0.04 1.79 1.82 1lv9A4 LYS 66 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 1lv9A4 LYS 66 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1lv9A4 LYS 66 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.51 1lv9A4 LYS 66 HD3 0.00 0.05 -0.36 -0.04 1.68 1.33 1lv9A4 LYS 66 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.89 1lv9A4 LYS 66 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1lv9A4 ALA 67 H 0.00 0.67 -0.03 -0.55 8.40 8.49 1lv9A4 ALA 67 HA 0.00 0.06 0.57 -0.75 4.34 4.22 1lv9A4 ALA 67 HB3 0.00 -0.04 0.06 -0.04 1.41 1.39 1lv9A4 VAL 68 H 0.00 0.18 -0.33 -0.55 8.24 7.54 1lv9A4 VAL 68 HA 0.00 0.14 0.66 -0.75 4.13 4.18 1lv9A4 VAL 68 HB 0.00 0.09 0.13 -0.04 2.12 2.30 1lv9A4 VAL 68 HG13 0.00 -0.09 -0.05 -0.04 0.97 0.79 1lv9A4 VAL 68 HG23 0.00 -0.04 0.03 -0.04 0.95 0.90 1lv9A4 SER 69 H 0.00 0.12 -0.36 -0.55 8.46 7.67 1lv9A4 SER 69 HA 0.00 0.07 0.58 -0.75 4.49 4.38 1lv9A4 SER 69 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 1lv9A4 SER 69 HB3 0.00 0.01 0.23 -0.04 3.93 4.13 1lv9A4 LYS 70 H 0.00 0.30 -0.16 -0.55 8.42 8.00 1lv9A4 LYS 70 HA 0.00 0.07 0.16 -0.75 4.32 3.80 1lv9A4 LYS 70 HB2 0.00 0.12 -0.72 -0.04 1.87 1.23 1lv9A4 LYS 70 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 1lv9A4 LYS 70 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1lv9A4 LYS 70 HG3 0.00 0.03 -0.08 -0.04 1.46 1.37 1lv9A4 LYS 70 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1lv9A4 LYS 70 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1lv9A4 LYS 70 HE2 0.00 -0.04 0.01 -0.04 2.99 2.91 1lv9A4 LYS 70 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98