============================================================================= 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 27 1.000 17.833 41.861 50.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o7zA1 CYS 9 HA 0.04 -0.09 0.13 -0.75 4.58 3.90 1o7zA1 CYS 9 HB2 0.02 0.08 -0.09 -0.04 2.97 2.93 1o7zA1 CYS 9 HB3 0.02 -0.14 0.02 -0.04 2.97 2.83 1o7zA1 THR 10 H 0.01 0.04 0.06 -0.55 8.28 7.85 1o7zA1 THR 10 HA 0.00 0.24 0.72 -0.75 4.39 4.60 1o7zA1 THR 10 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 1o7zA1 THR 10 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1o7zA1 CYS 11 H 0.01 0.04 -0.07 -0.55 8.50 7.93 1o7zA1 CYS 11 HA 0.00 0.07 0.66 -0.75 4.58 4.56 1o7zA1 CYS 11 HB2 0.01 0.02 0.06 -0.04 2.97 3.02 1o7zA1 CYS 11 HB3 0.01 0.11 -0.08 -0.04 2.97 2.97 1o7zA1 ILE 12 H 0.00 0.17 0.22 -0.55 8.25 8.10 1o7zA1 ILE 12 HA 0.00 0.14 0.46 -0.75 4.18 4.03 1o7zA1 ILE 12 HB 0.00 -0.05 0.08 -0.04 1.89 1.88 1o7zA1 ILE 12 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 1o7zA1 ILE 12 HG13 0.00 0.07 -0.04 -0.04 1.21 1.20 1o7zA1 ILE 12 HG23 0.00 -0.01 -0.00 -0.04 0.93 0.88 1o7zA1 ILE 12 HD13 0.00 0.01 0.11 -0.04 0.88 0.96 1o7zA1 SER 13 H 0.00 0.16 0.00 -0.55 8.46 8.09 1o7zA1 SER 13 HA 0.00 0.14 0.43 -0.75 4.49 4.31 1o7zA1 SER 13 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1o7zA1 SER 13 HB3 0.00 0.13 -0.16 -0.04 3.93 3.85 1o7zA1 ILE 14 H 0.00 0.24 0.12 -0.55 8.25 8.06 1o7zA1 ILE 14 HA 0.00 0.17 0.92 -0.75 4.18 4.53 1o7zA1 ILE 14 HB 0.00 0.06 -0.34 -0.04 1.89 1.57 1o7zA1 ILE 14 HG12 0.00 -0.02 -0.23 -0.04 1.49 1.20 1o7zA1 ILE 14 HG13 0.00 -0.04 -0.14 -0.04 1.21 0.99 1o7zA1 ILE 14 HG23 0.00 -0.00 -0.24 -0.04 0.93 0.66 1o7zA1 ILE 14 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1o7zA1 SER 15 H 0.00 0.77 0.26 -0.55 8.46 8.94 1o7zA1 SER 15 HA 0.00 0.10 0.78 -0.75 4.49 4.61 1o7zA1 SER 15 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1o7zA1 SER 15 HB3 0.00 0.18 0.15 -0.04 3.93 4.22 1o7zA1 ASN 16 H 0.00 0.16 0.19 -0.55 8.53 8.33 1o7zA1 ASN 16 HA 0.00 0.11 0.80 -0.75 4.76 4.91 1o7zA1 ASN 16 HB2 0.00 0.03 0.09 -0.04 2.88 2.96 1o7zA1 ASN 16 HB3 0.00 -0.01 0.15 -0.04 2.79 2.89 1o7zA1 ASN 16 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 1o7zA1 ASN 16 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1o7zA1 GLN 17 H 0.00 -0.00 -0.06 -0.55 8.47 7.86 1o7zA1 GLN 17 HA 0.00 0.16 0.64 -0.75 4.36 4.41 1o7zA1 GLN 17 HB2 0.00 -0.06 0.08 -0.04 2.15 2.13 1o7zA1 GLN 17 HB3 0.00 0.14 -0.04 -0.04 2.02 2.07 1o7zA1 GLN 17 HG2 0.00 0.06 0.03 -0.04 2.40 2.45 1o7zA1 GLN 17 HG3 0.00 -0.11 -0.02 -0.04 2.39 2.23 1o7zA1 GLN 17 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 1o7zA1 GLN 17 HE22 0.00 0.02 0.01 -0.04 7.69 7.67 1o7zA1 PRO 18 HA 0.00 0.00 0.38 -0.51 4.44 4.31 1o7zA1 PRO 18 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 1o7zA1 PRO 18 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1o7zA1 PRO 18 HG2 0.00 0.03 0.08 -0.04 2.03 2.11 1o7zA1 PRO 18 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 1o7zA1 PRO 18 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1o7zA1 PRO 18 HD3 0.00 0.20 0.32 -0.04 3.65 4.13 1o7zA1 VAL 19 H 0.00 0.16 0.10 -0.55 8.24 7.95 1o7zA1 VAL 19 HA 0.00 0.14 0.76 -0.75 4.13 4.27 1o7zA1 VAL 19 HB 0.00 0.00 0.01 -0.04 2.12 2.10 1o7zA1 VAL 19 HG13 0.00 -0.00 -0.30 -0.04 0.97 0.62 1o7zA1 VAL 19 HG23 0.00 0.03 -0.13 -0.04 0.95 0.80 1o7zA1 ASN 20 H 0.00 0.16 0.07 -0.55 8.53 8.21 1o7zA1 ASN 20 HA 0.00 0.19 0.53 -0.75 4.76 4.73 1o7zA1 ASN 20 HB2 0.00 0.09 0.09 -0.04 2.88 3.01 1o7zA1 ASN 20 HB3 0.00 -0.04 0.19 -0.04 2.79 2.91 1o7zA1 ASN 20 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 1o7zA1 ASN 20 HD22 0.00 0.11 0.05 -0.04 7.74 7.85 1o7zA1 PRO 21 HA 0.00 0.06 0.31 -0.51 4.44 4.30 1o7zA1 PRO 21 HB2 0.00 0.09 -0.01 -0.04 2.28 2.33 1o7zA1 PRO 21 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 1o7zA1 PRO 21 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 1o7zA1 PRO 21 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1o7zA1 PRO 21 HD2 0.00 0.00 0.28 -0.04 3.68 3.92 1o7zA1 PRO 21 HD3 0.00 0.30 0.30 -0.04 3.65 4.21 1o7zA1 ARG 22 H 0.00 -0.00 -0.62 -0.55 8.46 7.29 1o7zA1 ARG 22 HA 0.00 0.21 0.57 -0.75 4.34 4.36 1o7zA1 ARG 22 HB2 0.00 -0.04 -0.03 -0.04 1.90 1.78 1o7zA1 ARG 22 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 1o7zA1 ARG 22 HG2 0.00 -0.08 -0.04 -0.04 1.67 1.51 1o7zA1 ARG 22 HG3 0.00 0.00 -0.01 -0.04 1.67 1.62 1o7zA1 ARG 22 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1o7zA1 ARG 22 HD3 0.00 0.09 -0.06 -0.04 3.22 3.22 1o7zA1 SER 23 H 0.00 0.84 -0.02 -0.55 8.46 8.73 1o7zA1 SER 23 HA 0.00 0.13 0.75 -0.75 4.49 4.62 1o7zA1 SER 23 HB2 0.00 -0.14 0.14 -0.04 3.95 3.91 1o7zA1 SER 23 HB3 0.00 -0.03 0.07 -0.04 3.93 3.94 1o7zA1 LEU 24 H 0.00 0.19 -0.35 -0.55 8.37 7.66 1o7zA1 LEU 24 HA 0.00 -0.02 0.51 -0.75 4.35 4.09 1o7zA1 LEU 24 HB2 0.00 0.02 0.02 -0.04 1.64 1.64 1o7zA1 LEU 24 HB3 0.00 0.07 -0.17 -0.04 1.64 1.50 1o7zA1 LEU 24 HG 0.00 -0.09 -0.21 -0.04 1.64 1.29 1o7zA1 LEU 24 HD13 0.00 0.00 -0.16 -0.04 0.93 0.74 1o7zA1 LEU 24 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 1o7zA1 GLU 25 H 0.00 0.55 0.41 -0.55 8.60 9.01 1o7zA1 GLU 25 HA -0.00 0.13 0.66 -0.75 4.29 4.33 1o7zA1 GLU 25 HB2 -0.00 -0.10 -0.17 -0.04 2.09 1.79 1o7zA1 GLU 25 HB3 -0.00 0.10 -0.08 -0.04 1.99 1.96 1o7zA1 GLU 25 HG2 -0.00 -0.01 -0.18 -0.04 2.34 2.11 1o7zA1 GLU 25 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1o7zA1 LYS 26 H 0.00 0.39 0.26 -0.55 8.42 8.52 1o7zA1 LYS 26 HA 0.00 0.17 0.56 -0.75 4.32 4.30 1o7zA1 LYS 26 HB2 -0.00 0.12 -0.22 -0.04 1.87 1.73 1o7zA1 LYS 26 HB3 -0.00 -0.08 -0.06 -0.04 1.79 1.61 1o7zA1 LYS 26 HG2 0.00 -0.02 -0.29 -0.04 1.46 1.12 1o7zA1 LYS 26 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1o7zA1 LYS 26 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 1o7zA1 LYS 26 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 1o7zA1 LYS 26 HE2 -0.00 -0.02 -0.11 -0.04 2.99 2.82 1o7zA1 LYS 26 HE3 -0.00 -0.03 -0.16 -0.04 2.99 2.76 1o7zA1 LEU 27 H 0.00 0.31 0.13 -0.55 8.37 8.26 1o7zA1 LEU 27 HA 0.00 0.21 0.98 -0.75 4.35 4.78 1o7zA1 LEU 27 HB2 0.00 -0.01 -0.16 -0.04 1.64 1.43 1o7zA1 LEU 27 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1o7zA1 LEU 27 HG 0.00 0.00 -0.27 -0.04 1.64 1.33 1o7zA1 LEU 27 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 1o7zA1 LEU 27 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 1o7zA1 GLU 28 H 0.00 0.70 0.28 -0.55 8.60 9.03 1o7zA1 GLU 28 HA 0.00 0.21 1.08 -0.75 4.29 4.83 1o7zA1 GLU 28 HB2 0.00 0.03 -0.04 -0.04 2.09 2.04 1o7zA1 GLU 28 HB3 0.00 0.03 -0.02 -0.04 1.99 1.97 1o7zA1 GLU 28 HG2 0.00 0.22 0.14 -0.04 2.34 2.66 1o7zA1 GLU 28 HG3 0.00 -0.09 0.04 -0.04 2.34 2.25 1o7zA1 ILE 29 H 0.01 0.24 0.16 -0.55 8.25 8.11 1o7zA1 ILE 29 HA 0.01 0.21 0.98 -0.75 4.18 4.63 1o7zA1 ILE 29 HB 0.01 0.01 0.13 -0.04 1.89 1.99 1o7zA1 ILE 29 HG12 0.00 -0.01 -0.13 -0.04 1.49 1.31 1o7zA1 ILE 29 HG13 0.00 0.05 -0.06 -0.04 1.21 1.17 1o7zA1 ILE 29 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1o7zA1 ILE 29 HD13 0.00 0.01 -0.20 -0.04 0.88 0.66 1o7zA1 ILE 30 H 0.01 0.73 0.27 -0.55 8.25 8.72 1o7zA1 ILE 30 HA 0.02 0.21 0.95 -0.75 4.18 4.61 1o7zA1 ILE 30 HB 0.02 -0.10 0.23 -0.04 1.89 2.00 1o7zA1 ILE 30 HG12 0.01 0.06 -0.18 -0.04 1.49 1.35 1o7zA1 ILE 30 HG13 0.01 -0.02 -0.35 -0.04 1.21 0.81 1o7zA1 ILE 30 HG23 0.04 0.04 -0.03 -0.04 0.93 0.93 1o7zA1 ILE 30 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1o7zA1 PRO 31 HA 0.01 -0.04 0.39 -0.51 4.44 4.28 1o7zA1 PRO 31 HB2 0.02 0.04 -0.03 -0.04 2.28 2.26 1o7zA1 PRO 31 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1o7zA1 PRO 31 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1o7zA1 PRO 31 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 1o7zA1 PRO 31 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 1o7zA1 PRO 31 HD3 0.02 0.37 0.07 -0.04 3.65 4.07 1o7zA1 ALA 32 H 0.01 0.03 0.08 -0.55 8.40 7.97 1o7zA1 ALA 32 HA 0.02 0.17 0.18 -0.75 4.34 3.95 1o7zA1 ALA 32 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 1o7zA1 SER 33 H 0.02 0.49 0.25 -0.55 8.46 8.67 1o7zA1 SER 33 HA -0.03 0.22 0.86 -0.75 4.49 4.78 1o7zA1 SER 33 HB2 -0.05 -0.18 0.23 -0.04 3.95 3.90 1o7zA1 SER 33 HB3 0.06 0.17 -0.08 -0.04 3.93 4.04 1o7zA1 GLN 34 H -0.30 0.08 0.17 -0.55 8.47 7.87 1o7zA1 GLN 34 HA -0.14 0.20 0.63 -0.75 4.36 4.30 1o7zA1 GLN 34 HB2 -0.27 0.04 0.04 -0.04 2.15 1.92 1o7zA1 GLN 34 HB3 -0.26 0.01 0.05 -0.04 2.02 1.79 1o7zA1 GLN 34 HG2 -1.06 -0.11 0.14 -0.04 2.40 1.33 1o7zA1 GLN 34 HG3 -1.26 0.06 -0.14 -0.04 2.39 1.02 1o7zA1 GLN 34 HE21 -0.18 0.00 -0.00 -0.04 6.97 6.75 1o7zA1 GLN 34 HE22 -0.99 -0.00 -0.00 -0.04 7.69 6.66 1o7zA1 PHE 35 H -0.37 -0.04 0.08 -0.55 8.34 7.45 1o7zA1 PHE 35 HA 0.00 0.11 0.47 -0.75 4.62 4.45 1o7zA1 PHE 35 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1o7zA1 PHE 35 HB3 0.00 0.07 0.06 -0.04 3.06 3.15 1o7zA1 PHE 35 HD2 0.00 0.04 0.03 -0.04 7.28 7.31 1o7zA1 PHE 35 HE2 0.00 0.02 0.01 -0.04 7.38 7.36 1o7zA1 PHE 35 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 1o7zA1 CYS 36 H 0.08 -0.03 -0.32 -0.55 8.50 7.68 1o7zA1 CYS 36 HA 0.05 0.29 0.75 -0.75 4.58 4.92 1o7zA1 CYS 36 HB2 0.08 0.07 -0.12 -0.04 2.97 2.96 1o7zA1 CYS 36 HB3 0.07 -0.04 0.08 -0.04 2.97 3.03 1o7zA1 PRO 37 HA -0.00 0.20 0.49 -0.51 4.44 4.62 1o7zA1 PRO 37 HB2 0.00 -0.02 0.08 -0.04 2.28 2.30 1o7zA1 PRO 37 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 1o7zA1 PRO 37 HG2 0.01 0.00 -0.01 -0.04 2.03 1.99 1o7zA1 PRO 37 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1o7zA1 PRO 37 HD2 0.02 0.13 0.20 -0.04 3.68 3.99 1o7zA1 PRO 37 HD3 0.02 0.20 0.05 -0.04 3.65 3.87 1o7zA1 ARG 38 H 0.02 0.16 -0.33 -0.55 8.46 7.75 1o7zA1 ARG 38 HA 0.01 0.17 0.89 -0.75 4.34 4.65 1o7zA1 ARG 38 HB2 0.01 0.03 0.04 -0.04 1.90 1.93 1o7zA1 ARG 38 HB3 0.01 0.03 -0.12 -0.04 1.80 1.67 1o7zA1 ARG 38 HG2 0.01 -0.06 -0.07 -0.04 1.67 1.51 1o7zA1 ARG 38 HG3 0.01 0.02 -0.24 -0.04 1.67 1.42 1o7zA1 ARG 38 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1o7zA1 ARG 38 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 1o7zA1 VAL 39 H 0.01 0.10 0.14 -0.55 8.24 7.93 1o7zA1 VAL 39 HA 0.01 0.31 0.48 -0.75 4.13 4.18 1o7zA1 VAL 39 HB 0.01 -0.07 0.10 -0.04 2.12 2.11 1o7zA1 VAL 39 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 1o7zA1 VAL 39 HG23 0.01 0.01 -0.28 -0.04 0.95 0.65 1o7zA1 GLU 40 H 0.02 0.57 0.31 -0.55 8.60 8.95 1o7zA1 GLU 40 HA 0.01 0.17 0.98 -0.75 4.29 4.69 1o7zA1 GLU 40 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 1o7zA1 GLU 40 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 1o7zA1 GLU 40 HG2 0.01 0.07 -0.17 -0.04 2.34 2.21 1o7zA1 GLU 40 HG3 0.02 0.21 -0.12 -0.04 2.34 2.41 1o7zA1 ILE 41 H 0.01 0.28 0.19 -0.55 8.25 8.17 1o7zA1 ILE 41 HA 0.01 0.31 0.99 -0.75 4.18 4.73 1o7zA1 ILE 41 HB 0.00 0.03 0.12 -0.04 1.89 2.00 1o7zA1 ILE 41 HG12 0.00 0.00 -0.18 -0.04 1.49 1.28 1o7zA1 ILE 41 HG13 0.01 0.05 -0.13 -0.04 1.21 1.10 1o7zA1 ILE 41 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.67 1o7zA1 ILE 41 HD13 0.01 -0.04 -0.46 -0.04 0.88 0.35 1o7zA1 ILE 42 H 0.00 0.77 0.28 -0.55 8.25 8.75 1o7zA1 ILE 42 HA 0.00 0.16 1.04 -0.75 4.18 4.63 1o7zA1 ILE 42 HB 0.00 0.00 0.10 -0.04 1.89 1.95 1o7zA1 ILE 42 HG12 0.00 -0.01 -0.18 -0.04 1.49 1.26 1o7zA1 ILE 42 HG13 0.00 -0.04 -0.33 -0.04 1.21 0.80 1o7zA1 ILE 42 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.66 1o7zA1 ILE 42 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 1o7zA1 ALA 43 H 0.00 0.80 0.34 -0.55 8.40 9.00 1o7zA1 ALA 43 HA 0.00 0.24 1.08 -0.75 4.34 4.91 1o7zA1 ALA 43 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1o7zA1 THR 44 H 0.00 0.83 0.32 -0.55 8.28 8.89 1o7zA1 THR 44 HA -0.00 0.19 0.74 -0.75 4.39 4.57 1o7zA1 THR 44 HB -0.00 -0.08 0.14 -0.04 4.32 4.34 1o7zA1 THR 44 HG23 -0.00 0.03 -0.22 -0.04 1.22 0.99 1o7zA1 MET 45 H -0.00 0.65 0.08 -0.55 8.47 8.65 1o7zA1 MET 45 HA -0.00 0.10 0.72 -0.75 4.52 4.58 1o7zA1 MET 45 HB2 -0.00 -0.14 0.01 -0.04 2.15 1.97 1o7zA1 MET 45 HB3 -0.00 -0.03 0.04 -0.04 2.03 2.00 1o7zA1 MET 45 HG2 0.00 0.25 -0.06 -0.04 2.63 2.78 1o7zA1 MET 45 HG3 0.00 -0.04 -0.08 -0.04 2.56 2.40 1o7zA1 MET 45 HE3 0.00 -0.02 -0.10 -0.04 2.10 1.94 1o7zA1 LYS 46 H -0.00 0.99 0.34 -0.55 8.42 9.19 1o7zA1 LYS 46 HA -0.00 0.07 0.41 -0.75 4.32 4.04 1o7zA1 LYS 46 HB2 -0.00 -0.12 0.19 -0.04 1.87 1.91 1o7zA1 LYS 46 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 1o7zA1 LYS 46 HG2 -0.00 -0.03 -0.11 -0.04 1.46 1.29 1o7zA1 LYS 46 HG3 -0.00 0.07 -0.47 -0.04 1.46 1.03 1o7zA1 LYS 46 HD2 -0.00 0.04 0.07 -0.04 1.69 1.76 1o7zA1 LYS 46 HD3 -0.00 -0.08 -0.02 -0.04 1.68 1.54 1o7zA1 LYS 46 HE2 -0.00 -0.06 -0.10 -0.04 2.99 2.79 1o7zA1 LYS 46 HE3 0.00 0.12 -0.46 -0.04 2.99 2.61 1o7zA1 LYS 47 H -0.00 0.11 0.03 -0.55 8.42 8.01 1o7zA1 LYS 47 HA -0.00 0.05 0.34 -0.75 4.32 3.95 1o7zA1 LYS 47 HB2 -0.00 -0.17 0.01 -0.04 1.87 1.67 1o7zA1 LYS 47 HB3 -0.00 0.06 0.03 -0.04 1.79 1.85 1o7zA1 LYS 47 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.50 1o7zA1 LYS 47 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1o7zA1 LYS 47 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1o7zA1 LYS 47 HD3 -0.00 0.02 0.08 -0.04 1.68 1.74 1o7zA1 LYS 47 HE2 0.00 -0.02 0.05 -0.04 2.99 2.97 1o7zA1 LYS 47 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1o7zA1 LYS 48 H -0.00 -0.04 -0.10 -0.55 8.42 7.73 1o7zA1 LYS 48 HA -0.00 0.25 0.85 -0.75 4.32 4.66 1o7zA1 LYS 48 HB2 -0.00 0.01 -0.09 -0.04 1.87 1.75 1o7zA1 LYS 48 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.77 1o7zA1 LYS 48 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1o7zA1 LYS 48 HG3 -0.00 0.01 0.16 -0.04 1.46 1.59 1o7zA1 LYS 48 HD2 -0.00 0.08 0.09 -0.04 1.69 1.82 1o7zA1 LYS 48 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 1o7zA1 LYS 48 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1o7zA1 LYS 48 HE3 -0.00 0.00 0.02 -0.04 2.99 2.96 1o7zA1 GLY 49 H -0.00 0.58 -0.11 -0.55 8.43 8.36 1o7zA1 GLY 49 HA2 -0.00 0.17 0.30 -0.51 4.01 3.96 1o7zA1 GLY 49 HA3 -0.00 0.00 0.35 -0.51 4.01 3.85 1o7zA1 GLU 50 H -0.00 -0.13 -0.47 -0.55 8.60 7.45 1o7zA1 GLU 50 HA -0.00 0.10 0.52 -0.75 4.29 4.16 1o7zA1 GLU 50 HB2 -0.00 0.10 -0.02 -0.04 2.09 2.13 1o7zA1 GLU 50 HB3 -0.00 0.03 0.00 -0.04 1.99 1.98 1o7zA1 GLU 50 HG2 -0.00 -0.21 -0.03 -0.04 2.34 2.06 1o7zA1 GLU 50 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 1o7zA1 LYS 51 H -0.00 0.12 0.24 -0.55 8.42 8.22 1o7zA1 LYS 51 HA -0.00 0.29 0.77 -0.75 4.32 4.63 1o7zA1 LYS 51 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1o7zA1 LYS 51 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.72 1o7zA1 LYS 51 HG2 -0.00 0.06 0.09 -0.04 1.46 1.57 1o7zA1 LYS 51 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 1o7zA1 LYS 51 HD2 -0.00 -0.03 -0.15 -0.04 1.69 1.47 1o7zA1 LYS 51 HD3 -0.00 -0.00 -0.22 -0.04 1.68 1.41 1o7zA1 LYS 51 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 1o7zA1 LYS 51 HE3 -0.00 0.11 -0.02 -0.04 2.99 3.04 1o7zA1 ARG 52 H 0.00 0.40 0.25 -0.55 8.46 8.56 1o7zA1 ARG 52 HA 0.00 0.04 0.64 -0.75 4.34 4.27 1o7zA1 ARG 52 HB2 0.00 0.10 -0.24 -0.04 1.90 1.72 1o7zA1 ARG 52 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 1o7zA1 ARG 52 HG2 0.00 0.15 -0.18 -0.04 1.67 1.60 1o7zA1 ARG 52 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 1o7zA1 ARG 52 HD2 0.00 -0.02 -0.14 -0.04 3.22 3.02 1o7zA1 ARG 52 HD3 0.00 -0.06 -0.07 -0.04 3.22 3.05 1o7zA1 CYS 53 H 0.00 0.16 0.23 -0.55 8.50 8.34 1o7zA1 CYS 53 HA 0.00 0.27 0.97 -0.75 4.58 5.07 1o7zA1 CYS 53 HB2 0.00 0.10 0.35 -0.04 2.97 3.38 1o7zA1 CYS 53 HB3 0.00 0.06 0.16 -0.04 2.97 3.15 1o7zA1 LEU 54 H 0.00 0.69 0.43 -0.55 8.37 8.94 1o7zA1 LEU 54 HA 0.00 0.24 0.91 -0.75 4.35 4.75 1o7zA1 LEU 54 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.54 1o7zA1 LEU 54 HB3 0.00 -0.04 0.00 -0.04 1.64 1.56 1o7zA1 LEU 54 HG 0.00 0.04 -0.14 -0.04 1.64 1.50 1o7zA1 LEU 54 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1o7zA1 LEU 54 HD23 0.00 0.03 -0.22 -0.04 0.89 0.66 1o7zA1 ASN 55 H 0.00 0.22 0.15 -0.55 8.53 8.35 1o7zA1 ASN 55 HA 0.00 0.22 0.67 -0.75 4.76 4.90 1o7zA1 ASN 55 HB2 0.00 0.16 0.05 -0.04 2.88 3.05 1o7zA1 ASN 55 HB3 0.00 -0.11 0.24 -0.04 2.79 2.88 1o7zA1 ASN 55 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 1o7zA1 ASN 55 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 1o7zA1 PRO 56 HA 0.00 0.09 0.32 -0.51 4.44 4.34 1o7zA1 PRO 56 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 1o7zA1 PRO 56 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 1o7zA1 PRO 56 HG2 0.00 -0.04 0.05 -0.04 2.03 2.01 1o7zA1 PRO 56 HG3 0.01 0.29 0.11 -0.04 2.03 2.40 1o7zA1 PRO 56 HD2 0.00 0.02 0.31 -0.04 3.68 3.97 1o7zA1 PRO 56 HD3 0.00 0.28 0.31 -0.04 3.65 4.20 1o7zA1 GLU 57 H 0.00 -0.06 -0.46 -0.55 8.60 7.54 1o7zA1 GLU 57 HA 0.00 0.21 0.73 -0.75 4.29 4.48 1o7zA1 GLU 57 HB2 0.00 -0.06 0.03 -0.04 2.09 2.03 1o7zA1 GLU 57 HB3 0.00 -0.01 -0.09 -0.04 1.99 1.85 1o7zA1 GLU 57 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 1o7zA1 GLU 57 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 1o7zA1 SER 58 H 0.00 0.01 -0.12 -0.55 8.46 7.81 1o7zA1 SER 58 HA 0.00 0.05 0.40 -0.75 4.49 4.19 1o7zA1 SER 58 HB2 0.00 0.03 0.18 -0.04 3.95 4.12 1o7zA1 SER 58 HB3 0.00 0.14 0.14 -0.04 3.93 4.17 1o7zA1 LYS 59 H 0.00 0.13 0.23 -0.55 8.42 8.23 1o7zA1 LYS 59 HA 0.00 0.21 0.60 -0.75 4.32 4.38 1o7zA1 LYS 59 HB2 0.00 0.06 0.14 -0.04 1.87 2.04 1o7zA1 LYS 59 HB3 0.00 -0.03 0.11 -0.04 1.79 1.84 1o7zA1 LYS 59 HG2 0.00 0.03 0.01 -0.04 1.46 1.45 1o7zA1 LYS 59 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.32 1o7zA1 LYS 59 HD2 0.00 -0.01 0.10 -0.04 1.69 1.74 1o7zA1 LYS 59 HD3 0.00 0.04 0.04 -0.04 1.68 1.71 1o7zA1 LYS 59 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1o7zA1 LYS 59 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1o7zA1 ALA 60 H 0.00 0.08 0.03 -0.55 8.40 7.96 1o7zA1 ALA 60 HA 0.00 0.11 0.38 -0.75 4.34 4.08 1o7zA1 ALA 60 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1o7zA1 ILE 61 H 0.00 0.04 -0.63 -0.55 8.25 7.11 1o7zA1 ILE 61 HA 0.00 0.09 0.52 -0.75 4.18 4.03 1o7zA1 LYS 62 H 0.00 0.36 -0.15 -0.55 8.42 8.08 1o7zA1 LYS 62 HA 0.00 0.05 0.32 -0.75 4.32 3.94 1o7zA1 LYS 62 HB2 0.00 0.00 0.16 -0.04 1.87 1.99 1o7zA1 LYS 62 HB3 0.00 -0.03 0.02 -0.04 1.79 1.75 1o7zA1 LYS 62 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 1o7zA1 LYS 62 HG3 0.00 0.41 0.02 -0.04 1.46 1.85 1o7zA1 LYS 62 HD2 0.00 -0.12 -0.02 -0.04 1.69 1.51 1o7zA1 LYS 62 HD3 0.00 -0.06 0.01 -0.04 1.68 1.58 1o7zA1 LYS 62 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1o7zA1 LYS 62 HE3 0.00 0.40 -0.04 -0.04 2.99 3.31 1o7zA1 ASN 63 H 0.00 0.36 -0.41 -0.55 8.53 7.93 1o7zA1 ASN 63 HA 0.00 0.09 0.54 -0.75 4.76 4.65 1o7zA1 ASN 63 HB2 0.00 0.05 0.05 -0.04 2.88 2.93 1o7zA1 ASN 63 HB3 0.00 -0.02 -0.02 -0.04 2.79 2.71 1o7zA1 ASN 63 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 1o7zA1 ASN 63 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.59 1o7zA1 LEU 64 H 0.00 0.28 -0.18 -0.55 8.37 7.93 1o7zA1 LEU 64 HA 0.00 -0.01 0.36 -0.75 4.35 3.94 1o7zA1 LEU 64 HB2 0.00 0.08 0.21 -0.04 1.64 1.90 1o7zA1 LEU 64 HB3 0.00 0.12 0.16 -0.04 1.64 1.88 1o7zA1 LEU 64 HG 0.00 0.04 -0.26 -0.04 1.64 1.38 1o7zA1 LEU 64 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1o7zA1 LEU 64 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1o7zA1 LEU 65 H 0.00 0.36 -0.37 -0.55 8.37 7.81 1o7zA1 LEU 65 HA 0.00 0.03 0.38 -0.75 4.35 4.00 1o7zA1 LEU 65 HB2 0.00 0.10 0.01 -0.04 1.64 1.72 1o7zA1 LEU 65 HB3 0.00 0.02 -0.06 -0.04 1.64 1.57 1o7zA1 LEU 65 HG 0.00 -0.03 -0.06 -0.04 1.64 1.51 1o7zA1 LEU 65 HD13 0.00 0.01 -0.11 -0.04 0.93 0.80 1o7zA1 LEU 65 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1o7zA1 LYS 66 H 0.00 0.15 -0.27 -0.55 8.42 7.75 1o7zA1 LYS 66 HA 0.00 0.01 0.36 -0.75 4.32 3.94 1o7zA1 LYS 66 HB2 0.00 0.06 0.22 -0.04 1.87 2.11 1o7zA1 LYS 66 HB3 0.00 -0.08 0.03 -0.04 1.79 1.70 1o7zA1 LYS 66 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1o7zA1 LYS 66 HG3 0.00 0.39 0.31 -0.04 1.46 2.12 1o7zA1 LYS 66 HD2 0.00 -0.12 0.04 -0.04 1.69 1.57 1o7zA1 LYS 66 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1o7zA1 LYS 66 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1o7zA1 LYS 66 HE3 0.00 0.14 -0.42 -0.04 2.99 2.67 1o7zA1 ALA 67 H 0.00 0.44 -0.10 -0.55 8.40 8.20 1o7zA1 ALA 67 HA 0.00 -0.08 0.33 -0.75 4.34 3.83 1o7zA1 ALA 67 HB3 0.00 -0.01 0.05 -0.04 1.41 1.40 1o7zA1 VAL 68 H 0.00 0.20 -0.45 -0.55 8.24 7.44 1o7zA1 VAL 68 HA 0.00 -0.08 0.44 -0.75 4.13 3.74 1o7zA1 VAL 68 HB 0.00 0.09 0.09 -0.04 2.12 2.26 1o7zA1 VAL 68 HG13 0.00 -0.05 0.03 -0.04 0.97 0.91 1o7zA1 VAL 68 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85