============================================================================= 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 69.824 -2.970 6.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o7yB1 CYS 9 HA 0.03 0.03 0.18 -0.75 4.58 4.07 1o7yB1 CYS 9 HB2 0.02 -0.16 0.14 -0.04 2.97 2.92 1o7yB1 CYS 9 HB3 0.02 0.00 0.16 -0.04 2.97 3.12 1o7yB1 THR 10 H 0.01 0.04 0.10 -0.55 8.28 7.89 1o7yB1 THR 10 HA 0.01 0.21 0.67 -0.75 4.39 4.53 1o7yB1 THR 10 HB 0.01 0.00 0.00 -0.04 4.32 4.29 1o7yB1 THR 10 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1o7yB1 CYS 11 H 0.01 0.04 0.00 -0.55 8.50 8.00 1o7yB1 CYS 11 HA 0.01 0.07 0.63 -0.75 4.58 4.54 1o7yB1 CYS 11 HB2 0.01 0.06 0.04 -0.04 2.97 3.04 1o7yB1 CYS 11 HB3 0.01 -0.05 -0.18 -0.04 2.97 2.70 1o7yB1 ILE 12 H 0.00 0.18 0.22 -0.55 8.25 8.10 1o7yB1 ILE 12 HA 0.01 0.17 0.54 -0.75 4.18 4.14 1o7yB1 ILE 12 HB 0.00 0.09 0.08 -0.04 1.89 2.02 1o7yB1 ILE 12 HG12 0.00 -0.04 0.06 -0.04 1.49 1.47 1o7yB1 ILE 12 HG13 0.00 0.03 0.10 -0.04 1.21 1.31 1o7yB1 ILE 12 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1o7yB1 ILE 12 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1o7yB1 SER 13 H 0.00 0.04 -0.12 -0.55 8.46 7.83 1o7yB1 SER 13 HA 0.00 0.07 0.45 -0.75 4.49 4.25 1o7yB1 SER 13 HB2 0.00 0.04 0.11 -0.04 3.95 4.05 1o7yB1 SER 13 HB3 0.00 0.00 -0.45 -0.04 3.93 3.45 1o7yB1 ILE 14 H 0.00 0.16 0.08 -0.55 8.25 7.94 1o7yB1 ILE 14 HA 0.00 0.06 0.56 -0.75 4.18 4.06 1o7yB1 ILE 14 HB 0.00 0.01 -0.02 -0.04 1.89 1.85 1o7yB1 ILE 14 HG12 0.00 0.01 -0.12 -0.04 1.49 1.34 1o7yB1 ILE 14 HG13 0.00 -0.02 -0.11 -0.04 1.21 1.04 1o7yB1 ILE 14 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.63 1o7yB1 ILE 14 HD13 0.00 0.02 -0.04 -0.04 0.88 0.83 1o7yB1 SER 15 H 0.00 0.19 -0.10 -0.55 8.46 8.01 1o7yB1 SER 15 HA 0.00 0.21 1.06 -0.75 4.49 5.00 1o7yB1 SER 15 HB2 0.00 0.04 -0.05 -0.04 3.95 3.91 1o7yB1 SER 15 HB3 0.00 0.33 0.15 -0.04 3.93 4.37 1o7yB1 ASN 16 H 0.00 0.20 0.17 -0.55 8.53 8.35 1o7yB1 ASN 16 HA 0.00 0.10 0.76 -0.75 4.76 4.87 1o7yB1 ASN 16 HB2 0.00 0.03 0.08 -0.04 2.88 2.95 1o7yB1 ASN 16 HB3 0.00 0.01 0.13 -0.04 2.79 2.89 1o7yB1 ASN 16 HD21 0.00 0.02 -0.03 -0.04 7.03 6.97 1o7yB1 ASN 16 HD22 0.00 0.03 0.00 -0.04 7.74 7.73 1o7yB1 GLN 17 H 0.00 -0.05 -0.11 -0.55 8.47 7.76 1o7yB1 GLN 17 HA 0.00 0.09 0.45 -0.75 4.36 4.15 1o7yB1 GLN 17 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 1o7yB1 GLN 17 HB3 0.00 0.15 -0.03 -0.04 2.02 2.10 1o7yB1 GLN 17 HG2 0.00 -0.15 0.06 -0.04 2.40 2.27 1o7yB1 GLN 17 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 1o7yB1 GLN 17 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1o7yB1 GLN 17 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1o7yB1 PRO 18 HA 0.00 0.03 0.41 -0.51 4.44 4.38 1o7yB1 PRO 18 HB2 0.00 -0.00 -0.06 -0.04 2.28 2.18 1o7yB1 PRO 18 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1o7yB1 PRO 18 HG2 0.00 0.03 0.07 -0.04 2.03 2.08 1o7yB1 PRO 18 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1o7yB1 PRO 18 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1o7yB1 PRO 18 HD3 0.00 0.12 0.26 -0.04 3.65 3.99 1o7yB1 VAL 19 H 0.00 0.21 0.09 -0.55 8.24 7.99 1o7yB1 VAL 19 HA 0.00 0.16 0.81 -0.75 4.13 4.35 1o7yB1 VAL 19 HB 0.00 -0.03 -0.03 -0.04 2.12 2.02 1o7yB1 VAL 19 HG13 0.00 0.02 -0.22 -0.04 0.97 0.73 1o7yB1 VAL 19 HG23 0.00 0.04 -0.24 -0.04 0.95 0.71 1o7yB1 ASN 20 H 0.00 0.16 0.02 -0.55 8.53 8.17 1o7yB1 ASN 20 HA 0.00 0.16 0.55 -0.75 4.76 4.71 1o7yB1 ASN 20 HB2 0.00 0.04 0.04 -0.04 2.88 2.92 1o7yB1 ASN 20 HB3 0.00 -0.01 0.08 -0.04 2.79 2.83 1o7yB1 ASN 20 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1o7yB1 ASN 20 HD22 0.00 0.06 0.05 -0.04 7.74 7.81 1o7yB1 PRO 21 HA 0.00 0.09 0.37 -0.51 4.44 4.39 1o7yB1 PRO 21 HB2 0.00 0.09 -0.01 -0.04 2.28 2.33 1o7yB1 PRO 21 HB3 0.00 0.08 0.15 -0.04 2.02 2.21 1o7yB1 PRO 21 HG2 0.00 -0.11 0.11 -0.04 2.03 2.00 1o7yB1 PRO 21 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1o7yB1 PRO 21 HD2 0.00 0.04 0.26 -0.04 3.68 3.93 1o7yB1 PRO 21 HD3 0.00 0.23 0.27 -0.04 3.65 4.11 1o7yB1 ARG 22 H 0.00 0.10 -0.18 -0.55 8.46 7.83 1o7yB1 ARG 22 HA 0.00 0.14 0.32 -0.75 4.34 4.04 1o7yB1 ARG 22 HB2 0.00 -0.05 -0.01 -0.04 1.90 1.80 1o7yB1 ARG 22 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 1o7yB1 ARG 22 HG2 0.00 0.06 0.04 -0.04 1.67 1.73 1o7yB1 ARG 22 HG3 0.00 -0.05 0.04 -0.04 1.67 1.62 1o7yB1 ARG 22 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1o7yB1 ARG 22 HD3 0.00 -0.03 0.01 -0.04 3.22 3.15 1o7yB1 SER 23 H 0.00 0.49 -0.82 -0.55 8.46 7.58 1o7yB1 SER 23 HA 0.00 0.15 0.90 -0.75 4.49 4.79 1o7yB1 SER 23 HB2 0.00 0.16 0.04 -0.04 3.95 4.11 1o7yB1 SER 23 HB3 0.00 -0.12 0.15 -0.04 3.93 3.93 1o7yB1 LEU 24 H 0.00 0.75 0.10 -0.55 8.37 8.68 1o7yB1 LEU 24 HA 0.00 0.03 0.63 -0.75 4.35 4.26 1o7yB1 LEU 24 HB2 0.00 0.35 0.25 -0.04 1.64 2.21 1o7yB1 LEU 24 HB3 0.00 -0.01 -0.17 -0.04 1.64 1.42 1o7yB1 LEU 24 HG 0.00 -0.05 -0.15 -0.04 1.64 1.40 1o7yB1 LEU 24 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1o7yB1 LEU 24 HD23 0.00 -0.00 -0.16 -0.04 0.89 0.69 1o7yB1 GLU 25 H 0.00 0.58 0.33 -0.55 8.60 8.97 1o7yB1 GLU 25 HA 0.00 0.08 0.62 -0.75 4.29 4.24 1o7yB1 GLU 25 HB2 0.00 -0.08 -0.13 -0.04 2.09 1.84 1o7yB1 GLU 25 HB3 0.00 0.13 -0.00 -0.04 1.99 2.08 1o7yB1 GLU 25 HG2 0.00 0.00 -0.28 -0.04 2.34 2.03 1o7yB1 GLU 25 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 1o7yB1 LYS 26 H 0.00 0.35 0.20 -0.55 8.42 8.41 1o7yB1 LYS 26 HA 0.00 0.15 0.68 -0.75 4.32 4.39 1o7yB1 LYS 26 HB2 0.00 0.04 -0.06 -0.04 1.87 1.81 1o7yB1 LYS 26 HB3 0.00 0.09 -0.10 -0.04 1.79 1.74 1o7yB1 LYS 26 HG2 0.00 -0.04 -0.10 -0.04 1.46 1.29 1o7yB1 LYS 26 HG3 0.00 -0.03 0.11 -0.04 1.46 1.50 1o7yB1 LYS 26 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1o7yB1 LYS 26 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 1o7yB1 LYS 26 HE2 0.00 -0.01 -0.16 -0.04 2.99 2.78 1o7yB1 LYS 26 HE3 0.00 0.05 -0.11 -0.04 2.99 2.89 1o7yB1 LEU 27 H 0.00 0.22 0.12 -0.55 8.37 8.17 1o7yB1 LEU 27 HA 0.00 0.13 0.90 -0.75 4.35 4.63 1o7yB1 LEU 27 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.56 1o7yB1 LEU 27 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 1o7yB1 LEU 27 HG 0.00 -0.01 -0.26 -0.04 1.64 1.33 1o7yB1 LEU 27 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.69 1o7yB1 LEU 27 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1o7yB1 GLU 28 H 0.00 0.62 0.23 -0.55 8.60 8.91 1o7yB1 GLU 28 HA 0.00 0.15 0.95 -0.75 4.29 4.64 1o7yB1 GLU 28 HB2 0.00 0.03 -0.13 -0.04 2.09 1.95 1o7yB1 GLU 28 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 1o7yB1 GLU 28 HG2 0.00 -0.01 -0.18 -0.04 2.34 2.12 1o7yB1 GLU 28 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 1o7yB1 ILE 29 H 0.00 0.24 0.17 -0.55 8.25 8.11 1o7yB1 ILE 29 HA 0.00 0.25 1.15 -0.75 4.18 4.83 1o7yB1 ILE 29 HB 0.00 0.02 0.15 -0.04 1.89 2.02 1o7yB1 ILE 29 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.37 1o7yB1 ILE 29 HG13 0.00 -0.06 -0.41 -0.04 1.21 0.71 1o7yB1 ILE 29 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.72 1o7yB1 ILE 29 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 1o7yB1 ILE 30 H 0.01 0.59 0.27 -0.55 8.25 8.57 1o7yB1 ILE 30 HA 0.01 0.26 1.10 -0.75 4.18 4.79 1o7yB1 ILE 30 HB 0.01 -0.05 0.20 -0.04 1.89 2.01 1o7yB1 ILE 30 HG12 0.01 0.07 -0.13 -0.04 1.49 1.40 1o7yB1 ILE 30 HG13 0.01 -0.09 -0.37 -0.04 1.21 0.72 1o7yB1 ILE 30 HG23 0.01 0.03 -0.06 -0.04 0.93 0.88 1o7yB1 ILE 30 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 1o7yB1 PRO 31 HA 0.01 -0.10 0.36 -0.51 4.44 4.19 1o7yB1 PRO 31 HB2 0.01 0.10 -0.04 -0.04 2.28 2.31 1o7yB1 PRO 31 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 1o7yB1 PRO 31 HG2 0.01 0.04 -0.04 -0.04 2.03 2.01 1o7yB1 PRO 31 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1o7yB1 PRO 31 HD2 0.01 0.17 0.22 -0.04 3.68 4.03 1o7yB1 PRO 31 HD3 0.01 0.11 -0.02 -0.04 3.65 3.70 1o7yB1 ALA 32 H 0.00 -0.02 0.05 -0.55 8.40 7.88 1o7yB1 ALA 32 HA 0.01 0.15 0.27 -0.75 4.34 4.02 1o7yB1 ALA 32 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.32 1o7yB1 SER 33 H 0.02 0.18 0.22 -0.55 8.46 8.33 1o7yB1 SER 33 HA 0.03 0.18 0.63 -0.75 4.49 4.58 1o7yB1 SER 33 HB2 0.07 -0.09 0.15 -0.04 3.95 4.04 1o7yB1 SER 33 HB3 0.04 0.17 0.07 -0.04 3.93 4.17 1o7yB1 GLN 34 H 0.09 0.16 0.10 -0.55 8.47 8.28 1o7yB1 GLN 34 HA -0.06 0.19 0.61 -0.75 4.36 4.35 1o7yB1 GLN 34 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 1o7yB1 GLN 34 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1o7yB1 GLN 34 HG2 0.11 0.00 0.06 -0.04 2.40 2.52 1o7yB1 GLN 34 HG3 0.29 -0.00 -0.04 -0.04 2.39 2.59 1o7yB1 GLN 34 HE21 0.11 -0.00 -0.01 -0.04 6.97 7.03 1o7yB1 GLN 34 HE22 0.09 0.00 -0.01 -0.04 7.69 7.74 1o7yB1 PHE 35 H 0.13 0.03 -0.40 -0.55 8.34 7.55 1o7yB1 PHE 35 HA 0.00 0.17 0.54 -0.75 4.62 4.58 1o7yB1 PHE 35 HB2 0.00 -0.07 -0.02 -0.04 3.15 3.02 1o7yB1 PHE 35 HB3 0.00 0.04 0.20 -0.04 3.06 3.26 1o7yB1 PHE 35 HD2 0.00 -0.08 -0.15 -0.04 7.28 7.00 1o7yB1 PHE 35 HE2 0.00 -0.03 -0.00 -0.04 7.38 7.30 1o7yB1 PHE 35 HZ 0.00 -0.03 0.01 -0.04 7.32 7.25 1o7yB1 CYS 36 H 0.00 0.22 -0.38 -0.55 8.50 7.80 1o7yB1 CYS 36 HA 0.03 0.17 0.42 -0.75 4.58 4.45 1o7yB1 CYS 36 HB2 0.06 0.25 0.13 -0.04 2.97 3.37 1o7yB1 CYS 36 HB3 0.04 -0.20 0.07 -0.04 2.97 2.84 1o7yB1 PRO 37 HA -0.02 0.12 0.33 -0.51 4.44 4.36 1o7yB1 PRO 37 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1o7yB1 PRO 37 HB3 -0.02 0.01 0.16 -0.04 2.02 2.13 1o7yB1 PRO 37 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 1o7yB1 PRO 37 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 1o7yB1 PRO 37 HD2 -0.04 0.07 -0.03 -0.04 3.68 3.63 1o7yB1 PRO 37 HD3 -0.05 0.20 -0.16 -0.04 3.65 3.59 1o7yB1 ARG 38 H 0.01 0.24 -0.69 -0.55 8.46 7.46 1o7yB1 ARG 38 HA -0.00 0.05 0.87 -0.75 4.34 4.50 1o7yB1 ARG 38 HB2 0.00 -0.04 0.04 -0.04 1.90 1.86 1o7yB1 ARG 38 HB3 -0.00 0.07 -0.33 -0.04 1.80 1.49 1o7yB1 ARG 38 HG2 0.00 -0.09 -0.14 -0.04 1.67 1.40 1o7yB1 ARG 38 HG3 0.01 0.15 -0.08 -0.04 1.67 1.70 1o7yB1 ARG 38 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1o7yB1 ARG 38 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 1o7yB1 VAL 39 H 0.00 0.06 0.17 -0.55 8.24 7.93 1o7yB1 VAL 39 HA 0.01 0.09 0.32 -0.75 4.13 3.80 1o7yB1 VAL 39 HB 0.00 -0.02 0.10 -0.04 2.12 2.17 1o7yB1 VAL 39 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 1o7yB1 VAL 39 HG23 0.00 0.00 0.08 -0.04 0.95 0.99 1o7yB1 GLU 40 H 0.01 0.13 0.02 -0.55 8.60 8.21 1o7yB1 GLU 40 HA 0.01 0.05 0.56 -0.75 4.29 4.16 1o7yB1 GLU 40 HB2 0.01 0.12 0.08 -0.04 2.09 2.26 1o7yB1 GLU 40 HB3 0.01 -0.07 0.02 -0.04 1.99 1.90 1o7yB1 GLU 40 HG2 0.01 -0.06 0.18 -0.04 2.34 2.43 1o7yB1 GLU 40 HG3 0.01 0.36 -0.13 -0.04 2.34 2.54 1o7yB1 ILE 41 H 0.00 0.22 0.13 -0.55 8.25 8.06 1o7yB1 ILE 41 HA 0.00 0.31 1.07 -0.75 4.18 4.82 1o7yB1 ILE 41 HB 0.00 -0.02 0.27 -0.04 1.89 2.10 1o7yB1 ILE 41 HG12 0.00 -0.07 -0.06 -0.04 1.49 1.33 1o7yB1 ILE 41 HG13 0.00 0.03 -0.08 -0.04 1.21 1.13 1o7yB1 ILE 41 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 1o7yB1 ILE 41 HD13 0.00 0.02 -0.14 -0.04 0.88 0.72 1o7yB1 ILE 42 H 0.00 0.48 0.14 -0.55 8.25 8.33 1o7yB1 ILE 42 HA 0.00 0.06 0.85 -0.75 4.18 4.34 1o7yB1 ILE 42 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 1o7yB1 ILE 42 HG12 0.00 -0.04 -0.15 -0.04 1.49 1.27 1o7yB1 ILE 42 HG13 0.01 -0.08 -0.18 -0.04 1.21 0.91 1o7yB1 ILE 42 HG23 0.00 0.01 -0.27 -0.04 0.93 0.64 1o7yB1 ILE 42 HD13 0.01 0.00 -0.08 -0.04 0.88 0.76 1o7yB1 ALA 43 H 0.00 0.58 0.41 -0.55 8.40 8.85 1o7yB1 ALA 43 HA 0.00 0.07 0.84 -0.75 4.34 4.49 1o7yB1 ALA 43 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1o7yB1 THR 44 H 0.00 0.32 0.22 -0.55 8.28 8.28 1o7yB1 THR 44 HA 0.00 0.23 0.92 -0.75 4.39 4.79 1o7yB1 THR 44 HB 0.00 -0.06 0.28 -0.04 4.32 4.50 1o7yB1 THR 44 HG23 0.00 0.03 -0.10 -0.04 1.22 1.12 1o7yB1 MET 45 H 0.00 1.00 0.15 -0.55 8.47 9.07 1o7yB1 MET 45 HA 0.00 0.13 0.69 -0.75 4.52 4.58 1o7yB1 MET 45 HB2 0.00 -0.13 0.09 -0.04 2.15 2.07 1o7yB1 MET 45 HB3 0.00 -0.06 0.08 -0.04 2.03 2.01 1o7yB1 MET 45 HG2 0.00 0.24 -0.02 -0.04 2.63 2.81 1o7yB1 MET 45 HG3 0.00 -0.09 -0.05 -0.04 2.56 2.38 1o7yB1 MET 45 HE3 0.00 0.03 -0.00 -0.04 2.10 2.08 1o7yB1 LYS 46 H 0.00 0.52 0.27 -0.55 8.42 8.65 1o7yB1 LYS 46 HA 0.00 0.08 0.40 -0.75 4.32 4.05 1o7yB1 LYS 46 HB2 0.00 -0.13 0.23 -0.04 1.87 1.93 1o7yB1 LYS 46 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1o7yB1 LYS 46 HG2 0.00 0.00 -0.13 -0.04 1.46 1.29 1o7yB1 LYS 46 HG3 0.00 0.10 -0.42 -0.04 1.46 1.09 1o7yB1 LYS 46 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1o7yB1 LYS 46 HD3 0.00 -0.07 -0.03 -0.04 1.68 1.54 1o7yB1 LYS 46 HE2 0.00 0.01 -0.11 -0.04 2.99 2.85 1o7yB1 LYS 46 HE3 0.00 0.09 -0.30 -0.04 2.99 2.74 1o7yB1 LYS 47 H 0.00 0.08 0.11 -0.55 8.42 8.06 1o7yB1 LYS 47 HA 0.00 0.06 0.38 -0.75 4.32 4.01 1o7yB1 LYS 47 HB2 0.00 -0.01 0.08 -0.04 1.87 1.89 1o7yB1 LYS 47 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 1o7yB1 LYS 47 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1o7yB1 LYS 47 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1o7yB1 LYS 47 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 1o7yB1 LYS 47 HD3 0.00 -0.05 0.06 -0.04 1.68 1.65 1o7yB1 LYS 47 HE2 0.00 -0.13 0.20 -0.04 2.99 3.02 1o7yB1 LYS 47 HE3 0.00 0.02 0.08 -0.04 2.99 3.05 1o7yB1 LYS 48 H 0.00 0.10 0.14 -0.55 8.42 8.11 1o7yB1 LYS 48 HA 0.00 0.01 0.40 -0.75 4.32 3.97 1o7yB1 GLY 49 H 0.00 1.08 -0.51 -0.55 8.43 8.46 1o7yB1 GLY 49 HA2 0.00 0.55 0.42 -0.51 4.01 4.47 1o7yB1 GLY 49 HA3 0.00 -0.10 0.44 -0.51 4.01 3.83 1o7yB1 GLU 50 H 0.00 0.17 -0.13 -0.55 8.60 8.09 1o7yB1 GLU 50 HA 0.00 0.03 0.32 -0.75 4.29 3.89 1o7yB1 GLU 50 HB2 0.00 0.00 0.03 -0.04 2.09 2.08 1o7yB1 GLU 50 HB3 0.00 -0.06 -0.03 -0.04 1.99 1.86 1o7yB1 GLU 50 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1o7yB1 GLU 50 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 1o7yB1 LYS 51 H 0.00 0.14 0.24 -0.55 8.42 8.25 1o7yB1 LYS 51 HA 0.00 0.32 1.15 -0.75 4.32 5.03 1o7yB1 LYS 51 HB2 0.00 -0.06 0.22 -0.04 1.87 1.99 1o7yB1 LYS 51 HB3 0.00 -0.03 0.02 -0.04 1.79 1.74 1o7yB1 LYS 51 HG2 0.00 0.06 -0.05 -0.04 1.46 1.43 1o7yB1 LYS 51 HG3 0.00 0.04 0.06 -0.04 1.46 1.53 1o7yB1 LYS 51 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 1o7yB1 LYS 51 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1o7yB1 LYS 51 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1o7yB1 LYS 51 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1o7yB1 ARG 52 H 0.00 0.63 0.31 -0.55 8.46 8.84 1o7yB1 ARG 52 HA 0.00 0.10 0.79 -0.75 4.34 4.48 1o7yB1 ARG 52 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 1o7yB1 ARG 52 HB3 0.00 -0.05 -0.21 -0.04 1.80 1.50 1o7yB1 ARG 52 HG2 0.00 -0.07 -0.11 -0.04 1.67 1.46 1o7yB1 ARG 52 HG3 0.00 0.34 -0.41 -0.04 1.67 1.57 1o7yB1 ARG 52 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 1o7yB1 ARG 52 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.08 1o7yB1 CYS 53 H 0.00 0.15 0.21 -0.55 8.50 8.32 1o7yB1 CYS 53 HA 0.00 0.19 0.79 -0.75 4.58 4.80 1o7yB1 CYS 53 HB2 0.00 0.03 0.16 -0.04 2.97 3.13 1o7yB1 CYS 53 HB3 0.00 -0.05 0.11 -0.04 2.97 3.00 1o7yB1 LEU 54 H 0.00 0.27 0.30 -0.55 8.37 8.40 1o7yB1 LEU 54 HA 0.00 0.22 0.98 -0.75 4.35 4.80 1o7yB1 LEU 54 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 1o7yB1 LEU 54 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 1o7yB1 LEU 54 HG 0.00 0.03 -0.23 -0.04 1.64 1.40 1o7yB1 LEU 54 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1o7yB1 LEU 54 HD23 0.00 0.11 -0.03 -0.04 0.89 0.93 1o7yB1 ASN 55 H 0.00 0.54 0.20 -0.55 8.53 8.73 1o7yB1 ASN 55 HA 0.00 0.08 0.44 -0.75 4.76 4.53 1o7yB1 ASN 55 HB2 0.00 0.08 -0.03 -0.04 2.88 2.89 1o7yB1 ASN 55 HB3 0.00 -0.07 0.20 -0.04 2.79 2.88 1o7yB1 ASN 55 HD21 0.00 0.05 -0.03 -0.04 7.03 7.01 1o7yB1 ASN 55 HD22 0.00 0.02 -0.08 -0.04 7.74 7.65 1o7yB1 PRO 56 HA 0.00 0.08 0.32 -0.51 4.44 4.33 1o7yB1 PRO 56 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1o7yB1 PRO 56 HB3 0.00 -0.02 0.05 -0.04 2.02 2.02 1o7yB1 PRO 56 HG2 0.00 -0.01 0.03 -0.04 2.03 2.02 1o7yB1 PRO 56 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 1o7yB1 PRO 56 HD2 0.00 0.00 0.23 -0.04 3.68 3.87 1o7yB1 PRO 56 HD3 0.00 0.21 0.26 -0.04 3.65 4.08 1o7yB1 GLU 57 H 0.00 -0.04 -0.45 -0.55 8.60 7.57 1o7yB1 GLU 57 HA 0.00 0.13 0.44 -0.75 4.29 4.11 1o7yB1 GLU 57 HB2 0.00 -0.04 -0.05 -0.04 2.09 1.96 1o7yB1 GLU 57 HB3 0.00 0.03 0.01 -0.04 1.99 1.98 1o7yB1 GLU 57 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 1o7yB1 GLU 57 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1o7yB1 SER 58 H 0.00 0.05 -0.13 -0.55 8.46 7.84 1o7yB1 SER 58 HA 0.00 -0.03 0.34 -0.75 4.49 4.05 1o7yB1 SER 58 HB2 0.00 -0.00 0.16 -0.04 3.95 4.07 1o7yB1 SER 58 HB3 0.00 0.12 0.02 -0.04 3.93 4.03 1o7yB1 LYS 59 H 0.00 0.08 0.20 -0.55 8.42 8.15 1o7yB1 LYS 59 HA 0.00 0.25 0.64 -0.75 4.32 4.46 1o7yB1 LYS 59 HB2 0.00 -0.05 0.13 -0.04 1.87 1.91 1o7yB1 LYS 59 HB3 0.00 0.05 0.04 -0.04 1.79 1.83 1o7yB1 LYS 59 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 1o7yB1 LYS 59 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1o7yB1 LYS 59 HD2 0.00 -0.00 0.04 -0.04 1.69 1.68 1o7yB1 LYS 59 HD3 0.00 0.09 0.04 -0.04 1.68 1.77 1o7yB1 LYS 59 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1o7yB1 LYS 59 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1o7yB1 ALA 60 H 0.00 0.10 -0.01 -0.55 8.40 7.95 1o7yB1 ALA 60 HA 0.00 0.13 0.29 -0.75 4.34 4.01 1o7yB1 ALA 60 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1o7yB1 ILE 61 H 0.00 0.18 -0.66 -0.55 8.25 7.23 1o7yB1 ILE 61 HA 0.00 0.04 0.55 -0.75 4.18 4.02 1o7yB1 ILE 61 HB 0.00 0.27 -0.12 -0.04 1.89 2.00 1o7yB1 ILE 61 HG12 0.00 -0.11 -0.19 -0.04 1.49 1.15 1o7yB1 ILE 61 HG13 0.00 0.18 -0.19 -0.04 1.21 1.17 1o7yB1 ILE 61 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1o7yB1 ILE 61 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 1o7yB1 LYS 62 H 0.00 0.32 -0.28 -0.55 8.42 7.91 1o7yB1 LYS 62 HA 0.00 0.04 0.41 -0.75 4.32 4.02 1o7yB1 LYS 62 HB2 0.00 0.03 0.17 -0.04 1.87 2.03 1o7yB1 LYS 62 HB3 0.00 -0.06 0.20 -0.04 1.79 1.89 1o7yB1 LYS 62 HG2 0.00 0.04 0.10 -0.04 1.46 1.57 1o7yB1 LYS 62 HG3 0.00 -0.04 0.36 -0.04 1.46 1.74 1o7yB1 LYS 62 HD2 0.00 -0.12 0.13 -0.04 1.69 1.66 1o7yB1 LYS 62 HD3 0.00 -0.06 0.09 -0.04 1.68 1.66 1o7yB1 LYS 62 HE2 0.00 0.03 0.06 -0.04 2.99 3.04 1o7yB1 LYS 62 HE3 0.00 0.16 -0.16 -0.04 2.99 2.95 1o7yB1 ASN 63 H 0.00 -0.19 -1.36 -0.55 8.53 6.44 1o7yB1 ASN 63 HA 0.00 0.02 0.42 -0.75 4.76 4.44 1o7yB1 ASN 63 HB2 0.00 0.17 -0.02 -0.04 2.88 2.99 1o7yB1 ASN 63 HB3 0.00 -0.00 -0.25 -0.04 2.79 2.50 1o7yB1 ASN 63 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 1o7yB1 ASN 63 HD22 0.00 0.00 0.52 -0.04 7.74 8.22 1o7yB1 LEU 64 H 0.00 0.04 0.14 -0.55 8.37 8.01 1o7yB1 LEU 64 HA 0.00 0.10 0.67 -0.75 4.35 4.37 1o7yB1 LEU 64 HB2 0.00 0.14 0.15 -0.04 1.64 1.89 1o7yB1 LEU 64 HB3 0.00 -0.02 0.22 -0.04 1.64 1.79 1o7yB1 LEU 64 HG 0.00 0.00 -0.13 -0.04 1.64 1.47 1o7yB1 LEU 64 HD13 0.00 -0.00 0.10 -0.04 0.93 0.98 1o7yB1 LEU 64 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1o7yB1 LEU 65 H 0.00 0.19 -0.07 -0.55 8.37 7.94 1o7yB1 LEU 65 HA 0.00 0.12 0.43 -0.75 4.35 4.15 1o7yB1 LEU 65 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 1o7yB1 LEU 65 HB3 0.00 0.08 -0.11 -0.04 1.64 1.57 1o7yB1 LEU 65 HG 0.00 0.06 -0.01 -0.04 1.64 1.65 1o7yB1 LEU 65 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1o7yB1 LEU 65 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82 1o7yB1 LYS 66 H 0.00 0.01 -0.28 -0.55 8.42 7.60 1o7yB1 LYS 66 HA 0.00 0.07 0.23 -0.75 4.32 3.87 1o7yB1 LYS 66 HB2 0.00 0.10 -0.03 -0.04 1.87 1.90 1o7yB1 LYS 66 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 1o7yB1 LYS 66 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1o7yB1 LYS 66 HG3 0.00 -0.15 -0.02 -0.04 1.46 1.25 1o7yB1 LYS 66 HD2 0.00 0.01 0.09 -0.04 1.69 1.75 1o7yB1 LYS 66 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1o7yB1 LYS 66 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 1o7yB1 LYS 66 HE3 0.00 0.26 0.03 -0.04 2.99 3.24 1o7yB1 ALA 67 H 0.00 0.10 -0.85 -0.55 8.40 7.10 1o7yB1 ALA 67 HA 0.00 -0.02 0.38 -0.75 4.34 3.94 1o7yB1 ALA 67 HB3 0.00 0.07 0.14 -0.04 1.41 1.58 1o7yB1 VAL 68 H 0.00 0.38 0.02 -0.55 8.24 8.10 1o7yB1 VAL 68 HA 0.00 -0.02 0.45 -0.75 4.13 3.80 1o7yB1 VAL 68 HB 0.00 0.00 0.09 -0.04 2.12 2.18 1o7yB1 VAL 68 HG13 0.00 -0.00 0.06 -0.04 0.97 0.98 1o7yB1 VAL 68 HG23 0.00 0.00 0.22 -0.04 0.95 1.13 1o7yB1 SER 69 H 0.00 0.34 0.30 -0.55 8.46 8.56 1o7yB1 SER 69 HA 0.00 0.04 0.63 -0.75 4.49 4.41 1o7yB1 SER 69 HB2 0.00 0.23 0.07 -0.04 3.95 4.21 1o7yB1 SER 69 HB3 0.00 -0.05 -0.03 -0.04 3.93 3.81 1o7yB1 LYS 70 H 0.00 0.21 0.16 -0.55 8.42 8.24 1o7yB1 LYS 70 HA 0.00 -0.08 0.22 -0.75 4.32 3.71 1o7yB1 LYS 70 HB2 0.00 -0.01 -0.16 -0.04 1.87 1.66 1o7yB1 LYS 70 HB3 0.00 -0.03 0.10 -0.04 1.79 1.83 1o7yB1 LYS 70 HG2 0.00 -0.01 0.08 -0.04 1.46 1.48 1o7yB1 LYS 70 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1o7yB1 LYS 70 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1o7yB1 LYS 70 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1o7yB1 LYS 70 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1o7yB1 LYS 70 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94