============================================================================= 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. HIS 8 0.900 27.134 45.073 1.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r9iA1 ASN 2 HA -0.01 0.06 0.18 -0.75 4.76 4.23 2r9iA1 ASN 2 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.92 2r9iA1 ASN 2 HB3 -0.00 0.10 0.08 -0.04 2.79 2.92 2r9iA1 ASN 2 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 2r9iA1 ASN 2 HD22 -0.00 0.08 0.02 -0.04 7.74 7.80 2r9iA1 LEU 3 H 0.00 0.19 0.12 -0.55 8.37 8.13 2r9iA1 LEU 3 HA 0.01 0.09 0.22 -0.75 4.35 3.92 2r9iA1 LEU 3 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 2r9iA1 LEU 3 HB3 0.00 -0.01 0.13 -0.04 1.64 1.71 2r9iA1 LEU 3 HG 0.01 -0.01 -0.13 -0.04 1.64 1.46 2r9iA1 LEU 3 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 2r9iA1 LEU 3 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2r9iA1 LYS 4 H 0.00 0.11 -0.12 -0.55 8.42 7.86 2r9iA1 LYS 4 HA 0.01 0.08 0.34 -0.75 4.32 3.99 2r9iA1 LYS 4 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 2r9iA1 LYS 4 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 2r9iA1 LYS 4 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 2r9iA1 LYS 4 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 2r9iA1 LYS 4 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2r9iA1 LYS 4 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2r9iA1 LYS 4 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2r9iA1 LYS 4 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 2r9iA1 ASP 5 H 0.01 0.24 -0.37 -0.55 8.40 7.72 2r9iA1 ASP 5 HA 0.02 0.04 0.50 -0.75 4.63 4.43 2r9iA1 ASP 5 HB2 -0.01 0.33 0.11 -0.04 2.71 3.11 2r9iA1 ASP 5 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 2r9iA1 LEU 6 H 0.01 0.50 -0.03 -0.55 8.37 8.31 2r9iA1 LEU 6 HA 0.06 0.04 0.48 -0.75 4.35 4.17 2r9iA1 LEU 6 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 2r9iA1 LEU 6 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.56 2r9iA1 LEU 6 HG -0.01 0.09 -0.05 -0.04 1.64 1.63 2r9iA1 LEU 6 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.72 2r9iA1 LEU 6 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 2r9iA1 LEU 7 H 0.03 0.46 -0.20 -0.55 8.37 8.12 2r9iA1 LEU 7 HA 0.03 0.05 0.48 -0.75 4.35 4.16 2r9iA1 LEU 7 HB2 0.02 0.10 0.13 -0.04 1.64 1.85 2r9iA1 LEU 7 HB3 0.01 -0.02 0.03 -0.04 1.64 1.63 2r9iA1 LEU 7 HG 0.02 0.10 0.04 -0.04 1.64 1.76 2r9iA1 LEU 7 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2r9iA1 LEU 7 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2r9iA1 ALA 8 H 0.03 0.40 -0.10 -0.55 8.40 8.18 2r9iA1 ALA 8 HA 0.02 0.04 0.48 -0.75 4.34 4.13 2r9iA1 ALA 8 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 2r9iA1 HIS 9 H 0.13 0.60 -0.19 -0.55 8.41 8.40 2r9iA1 HIS 9 HA 0.00 -0.00 0.39 -0.75 4.63 4.26 2r9iA1 HIS 9 HB2 0.00 0.07 0.12 -0.04 3.26 3.42 2r9iA1 HIS 9 HB3 0.00 0.08 0.19 -0.04 3.20 3.44 2r9iA1 HIS 9 HD2 0.00 0.01 -0.07 -0.04 6.97 6.86 2r9iA1 HIS 9 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 2r9iA1 ARG 10 H 0.07 0.61 -0.10 -0.55 8.46 8.49 2r9iA1 ARG 10 HA -0.08 -0.02 0.45 -0.75 4.34 3.93 2r9iA1 ARG 10 HB2 0.03 0.12 0.15 -0.04 1.90 2.17 2r9iA1 ARG 10 HB3 0.00 0.08 0.11 -0.04 1.80 1.95 2r9iA1 ARG 10 HG2 -0.01 -0.04 0.09 -0.04 1.67 1.66 2r9iA1 ARG 10 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 2r9iA1 ARG 10 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.09 2r9iA1 ARG 10 HD3 -0.02 0.02 -0.27 -0.04 3.22 2.91 2r9iA1 GLU 11 H -0.01 0.47 -0.21 -0.55 8.60 8.31 2r9iA1 GLU 11 HA -0.02 0.02 0.42 -0.75 4.29 3.95 2r9iA1 GLU 11 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.13 2r9iA1 GLU 11 HB3 -0.01 0.09 0.20 -0.04 1.99 2.24 2r9iA1 GLU 11 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 2r9iA1 GLU 11 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 2r9iA1 ASN 12 H -0.05 0.59 -0.08 -0.55 8.53 8.44 2r9iA1 ASN 12 HA -0.03 -0.01 0.57 -0.75 4.76 4.53 2r9iA1 ASN 12 HB2 -0.09 0.11 0.17 -0.04 2.88 3.03 2r9iA1 ASN 12 HB3 -0.04 -0.10 0.04 -0.04 2.79 2.65 2r9iA1 ASN 12 HD21 0.02 -0.08 -0.07 -0.04 7.03 6.86 2r9iA1 ASN 12 HD22 0.04 -0.04 -0.09 -0.04 7.74 7.61 2r9iA1 LEU 13 H -0.17 0.53 -0.20 -0.55 8.37 7.99 2r9iA1 LEU 13 HA -0.10 -0.03 0.32 -0.75 4.35 3.79 2r9iA1 LEU 13 HB2 -0.19 0.23 0.22 -0.04 1.64 1.86 2r9iA1 LEU 13 HB3 -0.09 -0.08 0.15 -0.04 1.64 1.57 2r9iA1 LEU 13 HG -0.10 -0.05 0.03 -0.04 1.64 1.47 2r9iA1 LEU 13 HD13 -0.22 0.00 -0.04 -0.04 0.93 0.63 2r9iA1 LEU 13 HD23 -0.35 0.02 -0.13 -0.04 0.89 0.39 2r9iA1 ASP 15 HA -0.02 -0.10 0.36 -0.75 4.63 4.12 2r9iA1 ASP 15 HB2 -0.02 0.12 0.17 -0.04 2.71 2.94 2r9iA1 ASP 15 HB3 -0.02 0.08 0.16 -0.04 2.70 2.88 2r9iA1 SER 16 H -0.03 0.72 -0.59 -0.55 8.46 8.01 2r9iA1 SER 16 HA -0.01 -0.02 0.41 -0.75 4.49 4.11 2r9iA1 SER 16 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 2r9iA1 SER 16 HB3 -0.02 0.03 0.09 -0.04 3.93 3.98 2r9iA1 ALA 17 H -0.03 0.63 0.27 -0.55 8.40 8.74 2r9iA1 ALA 17 HA -0.01 0.03 0.61 -0.75 4.34 4.21 2r9iA1 ALA 17 HB3 -0.02 0.01 0.07 -0.04 1.41 1.44 2r9iA1 LYS 18 H -0.01 0.26 -0.28 -0.55 8.42 7.84 2r9iA1 LYS 18 HA -0.01 0.06 0.66 -0.75 4.32 4.28 2r9iA1 LYS 18 HB2 -0.01 0.20 0.17 -0.04 1.87 2.19 2r9iA1 LYS 18 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 2r9iA1 LYS 18 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.37 2r9iA1 LYS 18 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2r9iA1 LYS 18 HD2 -0.01 0.07 0.04 -0.04 1.69 1.75 2r9iA1 LYS 18 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2r9iA1 LYS 18 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2r9iA1 LYS 18 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2r9iA1 ARG 19 H -0.01 0.59 0.09 -0.55 8.46 8.58 2r9iA1 ARG 19 HA -0.01 0.01 0.46 -0.75 4.34 4.05 2r9iA1 ARG 19 HB2 -0.01 0.07 0.14 -0.04 1.90 2.06 2r9iA1 ARG 19 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 2r9iA1 ARG 19 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 2r9iA1 ARG 19 HG3 -0.01 0.13 0.06 -0.04 1.67 1.81 2r9iA1 ARG 19 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2r9iA1 ARG 19 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2r9iA1 ALA 20 H -0.01 0.44 -0.39 -0.55 8.40 7.89 2r9iA1 ALA 20 HA -0.00 0.01 0.32 -0.75 4.34 3.92 2r9iA1 ALA 20 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 2r9iA1 ARG 21 H -0.01 0.42 -0.13 -0.55 8.46 8.19 2r9iA1 ARG 21 HA -0.00 0.06 0.56 -0.75 4.34 4.21 2r9iA1 ARG 21 HB2 -0.00 -0.05 0.11 -0.04 1.90 1.92 2r9iA1 ARG 21 HB3 -0.01 0.14 0.17 -0.04 1.80 2.06 2r9iA1 ARG 21 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 2r9iA1 ARG 21 HG3 -0.00 0.07 -0.27 -0.04 1.67 1.42 2r9iA1 ARG 21 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 2r9iA1 ARG 21 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.10 2r9iA1 SER 22 H -0.00 0.59 -0.14 -0.55 8.46 8.36 2r9iA1 SER 22 HA -0.00 0.03 0.50 -0.75 4.49 4.26 2r9iA1 SER 22 HB2 -0.00 0.13 0.15 -0.04 3.95 4.18 2r9iA1 SER 22 HB3 -0.00 -0.07 -0.03 -0.04 3.93 3.79 2r9iA1 ALA 23 H -0.00 0.37 -0.38 -0.55 8.40 7.84 2r9iA1 ALA 23 HA -0.00 -0.01 0.34 -0.75 4.34 3.91 2r9iA1 ALA 23 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 2r9iA1 ILE 24 H -0.00 0.25 -0.52 -0.55 8.25 7.43 2r9iA1 ILE 24 HA -0.00 0.05 0.59 -0.75 4.18 4.07 2r9iA1 ILE 24 HB -0.00 0.14 0.22 -0.04 1.89 2.20 2r9iA1 ILE 24 HG12 -0.00 -0.06 -0.00 -0.04 1.49 1.38 2r9iA1 ILE 24 HG13 -0.00 0.17 0.08 -0.04 1.21 1.41 2r9iA1 ILE 24 HG23 -0.00 -0.04 -0.03 -0.04 0.93 0.82 2r9iA1 ILE 24 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 2r9iA1 THR 25 H -0.00 0.43 0.01 -0.55 8.28 8.16 2r9iA1 THR 25 HA -0.00 0.17 0.83 -0.75 4.39 4.64 2r9iA1 THR 25 HB -0.00 -0.14 0.08 -0.04 4.32 4.22 2r9iA1 THR 25 HG23 -0.00 0.06 -0.00 -0.04 1.22 1.23 2r9iA1 ASP 26 H -0.00 0.16 0.11 -0.55 8.40 8.12 2r9iA1 ASP 26 HA -0.00 0.13 0.24 -0.75 4.63 4.25 2r9iA1 ASP 26 HB2 -0.00 0.00 0.17 -0.04 2.71 2.84 2r9iA1 ASP 26 HB3 -0.00 0.04 0.09 -0.04 2.70 2.79 2r9iA1 ASP 27 H -0.00 0.02 -0.77 -0.55 8.40 7.10 2r9iA1 ASP 27 HA -0.00 0.21 0.72 -0.75 4.63 4.81 2r9iA1 ASP 27 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 2r9iA1 ASP 27 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.60 2r9iA1 ASP 29 HA -0.00 0.07 0.20 -0.75 4.63 4.15 2r9iA1 ASP 29 HB2 -0.00 0.10 0.18 -0.04 2.71 2.95 2r9iA1 ASP 29 HB3 -0.00 -0.16 0.14 -0.04 2.70 2.64 2r9iA1 PRO 30 HA -0.00 0.08 0.41 -0.51 4.44 4.43 2r9iA1 PRO 30 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2r9iA1 PRO 30 HB3 -0.00 0.07 0.11 -0.04 2.02 2.15 2r9iA1 PRO 30 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 2r9iA1 PRO 30 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 2r9iA1 PRO 30 HD2 -0.00 0.13 0.18 -0.04 3.68 3.95 2r9iA1 PRO 30 HD3 -0.00 0.18 0.12 -0.04 3.65 3.91 2r9iA1 ALA 31 H -0.00 0.13 -0.23 -0.55 8.40 7.75 2r9iA1 ALA 31 HA -0.00 0.08 0.43 -0.75 4.34 4.10 2r9iA1 ALA 31 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2r9iA1 ASP 32 H -0.00 0.18 -0.05 -0.55 8.40 7.98 2r9iA1 ASP 32 HA -0.00 0.00 0.49 -0.75 4.63 4.37 2r9iA1 ASP 32 HB2 -0.00 0.27 0.16 -0.04 2.71 3.10 2r9iA1 ASP 32 HB3 -0.00 0.01 0.03 -0.04 2.70 2.69 2r9iA1 ALA 33 H -0.00 0.63 -0.12 -0.55 8.40 8.36 2r9iA1 ALA 33 HA -0.00 0.05 0.42 -0.75 4.34 4.06 2r9iA1 ALA 33 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 2r9iA1 ALA 34 H -0.00 0.62 -0.11 -0.55 8.40 8.36 2r9iA1 ALA 34 HA -0.00 0.01 0.48 -0.75 4.34 4.07 2r9iA1 ALA 34 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 2r9iA1 GLN 35 H -0.00 0.48 -0.13 -0.55 8.47 8.27 2r9iA1 GLN 35 HA -0.00 0.00 0.46 -0.75 4.36 4.07 2r9iA1 GLN 35 HB2 -0.00 0.03 0.15 -0.04 2.15 2.28 2r9iA1 GLN 35 HB3 -0.00 0.10 0.20 -0.04 2.02 2.28 2r9iA1 GLN 35 HG2 -0.00 -0.00 -0.00 -0.04 2.40 2.35 2r9iA1 GLN 35 HG3 -0.00 -0.03 -0.16 -0.04 2.39 2.16 2r9iA1 GLN 35 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 2r9iA1 GLN 35 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2r9iA1 ALA 36 H -0.00 0.82 -0.01 -0.55 8.40 8.66 2r9iA1 ALA 36 HA -0.00 -0.05 0.37 -0.75 4.34 3.90 2r9iA1 ALA 36 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2r9iA1 VAL 37 H -0.00 0.52 -0.28 -0.55 8.24 7.92 2r9iA1 VAL 37 HA -0.00 0.00 0.48 -0.75 4.13 3.86 2r9iA1 VAL 37 HB -0.00 0.16 0.16 -0.04 2.12 2.39 2r9iA1 VAL 37 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.82 2r9iA1 VAL 37 HG23 -0.00 0.04 0.05 -0.04 0.95 1.00 2r9iA1 GLU 38 H -0.00 0.47 -0.17 -0.55 8.60 8.35 2r9iA1 GLU 38 HA -0.00 -0.02 0.52 -0.75 4.29 4.04 2r9iA1 GLU 38 HB2 -0.00 0.15 0.27 -0.04 2.09 2.47 2r9iA1 GLU 38 HB3 -0.00 0.02 0.14 -0.04 1.99 2.11 2r9iA1 GLU 38 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2r9iA1 GLU 38 HG3 0.00 -0.05 0.02 -0.04 2.34 2.28 2r9iA1 ASN 39 H -0.00 0.54 -0.07 -0.55 8.53 8.45 2r9iA1 ASN 39 HA -0.00 -0.02 0.41 -0.75 4.76 4.40 2r9iA1 ASN 39 HB2 -0.00 0.22 0.17 -0.04 2.88 3.22 2r9iA1 ASN 39 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 2r9iA1 ASN 39 HD21 -0.00 -0.05 -0.07 -0.04 7.03 6.86 2r9iA1 ASN 39 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 2r9iA1 VAL 40 H -0.00 0.53 -0.10 -0.55 8.24 8.12 2r9iA1 VAL 40 HA -0.01 0.00 0.58 -0.75 4.13 3.95 2r9iA1 VAL 40 HB -0.00 0.09 0.17 -0.04 2.12 2.33 2r9iA1 VAL 40 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 2r9iA1 VAL 40 HG23 -0.00 0.07 0.01 -0.04 0.95 0.98 2r9iA1 LYS 41 H -0.00 0.63 -0.06 -0.55 8.42 8.44 2r9iA1 LYS 41 HA -0.00 -0.02 0.47 -0.75 4.32 4.01 2r9iA1 LYS 41 HB2 -0.00 0.19 0.22 -0.04 1.87 2.24 2r9iA1 LYS 41 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.74 2r9iA1 LYS 41 HG2 -0.00 -0.07 0.08 -0.04 1.46 1.42 2r9iA1 LYS 41 HG3 -0.00 0.12 0.12 -0.04 1.46 1.65 2r9iA1 LYS 41 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 2r9iA1 LYS 41 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2r9iA1 LYS 41 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.93 2r9iA1 LYS 41 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2r9iA1 SER 42 H -0.00 0.40 -0.40 -0.55 8.46 7.92 2r9iA1 SER 42 HA 0.00 0.03 0.56 -0.75 4.49 4.33 2r9iA1 SER 42 HB2 -0.00 0.15 0.18 -0.04 3.95 4.24 2r9iA1 SER 42 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 2r9iA1 ILE 43 H -0.00 0.56 0.09 -0.55 8.25 8.34 2r9iA1 ILE 43 HA -0.01 0.03 0.64 -0.75 4.18 4.08 2r9iA1 ILE 43 HB -0.01 0.09 0.27 -0.04 1.89 2.19 2r9iA1 ILE 43 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.44 2r9iA1 ILE 43 HG13 -0.01 0.16 0.13 -0.04 1.21 1.45 2r9iA1 ILE 43 HG23 -0.03 -0.03 -0.00 -0.04 0.93 0.82 2r9iA1 ILE 43 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.72 2r9iA1 ILE 44 H -0.01 0.79 0.01 -0.55 8.25 8.50 2r9iA1 ILE 44 HA -0.01 -0.01 0.37 -0.75 4.18 3.78 2r9iA1 ILE 44 HB -0.01 -0.06 0.10 -0.04 1.89 1.88 2r9iA1 ILE 44 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 2r9iA1 ILE 44 HG13 -0.00 0.21 0.06 -0.04 1.21 1.43 2r9iA1 ILE 44 HG23 -0.01 0.12 0.04 -0.04 0.93 1.05 2r9iA1 ILE 44 HD13 -0.00 -0.04 -0.23 -0.04 0.88 0.57 2r9iA1 SER 45 H -0.00 0.47 -0.30 -0.55 8.46 8.08 2r9iA1 SER 45 HA 0.00 -0.03 0.48 -0.75 4.49 4.19 2r9iA1 SER 45 HB2 0.00 0.17 0.22 -0.04 3.95 4.30 2r9iA1 SER 45 HB3 0.00 0.16 0.14 -0.04 3.93 4.19 2r9iA1 GLU 46 H 0.00 0.44 -0.35 -0.55 8.60 8.15 2r9iA1 GLU 46 HA 0.02 0.02 0.60 -0.75 4.29 4.17 2r9iA1 GLU 46 HB2 -0.00 0.17 0.23 -0.04 2.09 2.44 2r9iA1 GLU 46 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 2r9iA1 GLU 46 HG2 0.01 0.21 0.10 -0.04 2.34 2.63 2r9iA1 GLU 46 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2r9iA1 ILE 47 H -0.01 0.55 0.06 -0.55 8.25 8.31 2r9iA1 ILE 47 HA -0.02 0.03 0.58 -0.75 4.18 4.01 2r9iA1 ILE 47 HB -0.01 0.12 0.23 -0.04 1.89 2.19 2r9iA1 ILE 47 HG12 -0.04 0.05 0.10 -0.04 1.49 1.56 2r9iA1 ILE 47 HG13 -0.04 0.03 0.11 -0.04 1.21 1.26 2r9iA1 ILE 47 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2r9iA1 ILE 47 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.78 2r9iA1 GLU 48 H 0.00 0.66 -0.07 -0.55 8.60 8.64 2r9iA1 GLU 48 HA 0.00 -0.00 0.33 -0.75 4.29 3.87 2r9iA1 GLU 48 HB2 0.00 0.16 0.18 -0.04 2.09 2.39 2r9iA1 GLU 48 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 2r9iA1 GLU 48 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 2r9iA1 GLU 48 HG3 -0.00 0.09 0.07 -0.04 2.34 2.46 2r9iA1 SER 49 H 0.01 0.45 -0.23 -0.55 8.46 8.15 2r9iA1 SER 49 HA 0.01 -0.01 0.50 -0.75 4.49 4.24 2r9iA1 SER 49 HB2 0.01 -0.02 0.14 -0.04 3.95 4.05 2r9iA1 SER 49 HB3 0.02 0.18 0.26 -0.04 3.93 4.35 2r9iA1 THR 50 H 0.03 0.54 -0.19 -0.55 8.28 8.11 2r9iA1 THR 50 HA 0.05 -0.01 0.64 -0.75 4.39 4.32 2r9iA1 THR 50 HB 0.04 0.14 0.22 -0.04 4.32 4.68 2r9iA1 THR 50 HG23 0.11 -0.04 -0.02 -0.04 1.22 1.22 2r9iA1 ASP 51 H 0.02 0.68 -0.02 -0.55 8.40 8.53 2r9iA1 ASP 51 HA 0.01 -0.01 0.54 -0.75 4.63 4.42 2r9iA1 ASP 51 HB2 0.01 0.24 0.23 -0.04 2.71 3.15 2r9iA1 ASP 51 HB3 0.01 -0.07 0.01 -0.04 2.70 2.61 2r9iA1 GLU 52 H 0.01 0.44 -0.24 -0.55 8.60 8.27 2r9iA1 GLU 52 HA 0.01 0.01 0.52 -0.75 4.29 4.08 2r9iA1 GLU 52 HB2 0.01 0.20 0.17 -0.04 2.09 2.43 2r9iA1 GLU 52 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 2r9iA1 GLU 52 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 2r9iA1 GLU 52 HG3 0.01 0.17 0.08 -0.04 2.34 2.56 2r9iA1 ALA 53 H 0.02 0.43 -0.12 -0.55 8.40 8.17 2r9iA1 ALA 53 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 2r9iA1 ALA 53 HB3 0.01 0.05 0.16 -0.04 1.41 1.59 2r9iA1 ILE 54 H 0.02 0.58 -0.25 -0.55 8.25 8.05 2r9iA1 ILE 54 HA 0.01 -0.03 0.41 -0.75 4.18 3.82 2r9iA1 ILE 54 HB 0.01 0.17 0.19 -0.04 1.89 2.23 2r9iA1 ILE 54 HG12 0.02 -0.10 -0.05 -0.04 1.49 1.32 2r9iA1 ILE 54 HG13 0.03 0.10 0.01 -0.04 1.21 1.30 2r9iA1 ILE 54 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 2r9iA1 ILE 54 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 2r9iA1 ALA 55 H 0.01 0.58 -0.06 -0.55 8.40 8.37 2r9iA1 ALA 55 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 2r9iA1 ALA 55 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2r9iA1 ALA 56 H 0.01 0.75 -0.05 -0.55 8.40 8.55 2r9iA1 ALA 56 HA 0.00 -0.02 0.45 -0.75 4.34 4.02 2r9iA1 ALA 56 HB3 0.00 0.03 0.12 -0.04 1.41 1.51 2r9iA1 ARG 57 H 0.00 0.62 -0.10 -0.55 8.46 8.43 2r9iA1 ARG 57 HA 0.00 -0.00 0.41 -0.75 4.34 4.00 2r9iA1 ARG 57 HB2 0.00 0.09 0.17 -0.04 1.90 2.11 2r9iA1 ARG 57 HB3 0.00 -0.10 0.04 -0.04 1.80 1.70 2r9iA1 ARG 57 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 2r9iA1 ARG 57 HG3 0.00 0.22 0.10 -0.04 1.67 1.95 2r9iA1 ARG 57 HD2 0.00 0.00 -0.07 -0.04 3.22 3.11 2r9iA1 ARG 57 HD3 -0.00 -0.13 -0.03 -0.04 3.22 3.02 2r9iA1 ARG 58 H 0.00 0.64 -0.08 -0.55 8.46 8.47 2r9iA1 ARG 58 HA 0.00 -0.00 0.47 -0.75 4.34 4.06 2r9iA1 ARG 58 HB2 0.00 0.16 0.23 -0.04 1.90 2.25 2r9iA1 ARG 58 HB3 0.00 -0.03 0.00 -0.04 1.80 1.73 2r9iA1 ARG 58 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 2r9iA1 ARG 58 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 2r9iA1 ARG 58 HD2 0.00 0.06 -0.04 -0.04 3.22 3.21 2r9iA1 ARG 58 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2r9iA1 GLY 59 H 0.00 0.77 0.04 -0.55 8.43 8.70 2r9iA1 GLY 59 HA2 0.00 -0.02 0.40 -0.51 4.01 3.88 2r9iA1 GLY 59 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 2r9iA1 VAL 60 H 0.00 0.66 -0.12 -0.55 8.24 8.22 2r9iA1 VAL 60 HA 0.00 -0.01 0.37 -0.75 4.13 3.73 2r9iA1 VAL 60 HB 0.00 0.17 0.18 -0.04 2.12 2.43 2r9iA1 VAL 60 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 2r9iA1 VAL 60 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 2r9iA1 SER 61 H 0.00 0.43 -0.14 -0.55 8.46 8.20 2r9iA1 SER 61 HA 0.00 0.05 0.74 -0.75 4.49 4.53 2r9iA1 SER 61 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 2r9iA1 SER 61 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2r9iA1 ASP 62 H 0.00 0.49 -0.10 -0.55 8.40 8.25 2r9iA1 ASP 62 HA 0.00 0.02 0.48 -0.75 4.63 4.38 2r9iA1 ASP 62 HB2 0.00 0.13 0.21 -0.04 2.71 3.01 2r9iA1 ASP 62 HB3 0.00 -0.05 -0.03 -0.04 2.70 2.58 2r9iA1 VAL 63 H 0.00 0.61 -0.11 -0.55 8.24 8.19 2r9iA1 VAL 63 HA 0.00 0.04 0.44 -0.75 4.13 3.86 2r9iA1 VAL 63 HB 0.00 0.17 0.20 -0.04 2.12 2.45 2r9iA1 VAL 63 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2r9iA1 VAL 63 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2r9iA1 THR 64 H 0.00 0.62 0.04 -0.55 8.28 8.40 2r9iA1 THR 64 HA 0.00 -0.01 0.40 -0.75 4.39 4.03 2r9iA1 THR 64 HB 0.00 0.08 0.20 -0.04 4.32 4.56 2r9iA1 THR 64 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 2r9iA1 GLN 65 H 0.00 0.40 -0.51 -0.55 8.47 7.81 2r9iA1 GLN 65 HA 0.00 0.01 0.29 -0.75 4.36 3.90 2r9iA1 GLN 65 HB2 0.00 0.31 0.17 -0.04 2.15 2.59 2r9iA1 GLN 65 HB3 0.00 0.08 -0.01 -0.04 2.02 2.05 2r9iA1 GLN 65 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2r9iA1 GLN 65 HG3 0.00 -0.02 0.11 -0.04 2.39 2.44 2r9iA1 GLN 65 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2r9iA1 GLN 65 HE22 0.00 0.00 0.05 -0.04 7.69 7.70 2r9iA1 LYS 66 H 0.00 0.42 -0.63 -0.55 8.42 7.65 2r9iA1 LYS 66 HA 0.00 0.15 0.76 -0.75 4.32 4.48 2r9iA1 LYS 66 HB2 0.00 0.20 0.20 -0.04 1.87 2.23 2r9iA1 LYS 66 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.66 2r9iA1 LYS 66 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 2r9iA1 LYS 66 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 2r9iA1 LYS 66 HD2 0.00 0.02 -0.03 -0.04 1.69 1.63 2r9iA1 LYS 66 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2r9iA1 LYS 66 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2r9iA1 LYS 66 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2r9iA1 LEU 67 H 0.00 0.64 0.19 -0.55 8.37 8.65 2r9iA1 LEU 67 HA 0.00 0.04 0.56 -0.75 4.35 4.20 2r9iA1 LEU 67 HB2 0.00 0.09 0.19 -0.04 1.64 1.88 2r9iA1 LEU 67 HB3 0.00 0.00 -0.02 -0.04 1.64 1.58 2r9iA1 LEU 67 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 2r9iA1 LEU 67 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 2r9iA1 LEU 67 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2r9iA1 LYS 68 H 0.00 0.60 -0.15 -0.55 8.42 8.32 2r9iA1 LYS 68 HA 0.00 -0.03 0.29 -0.75 4.32 3.83 2r9iA1 LYS 68 HB2 0.00 0.07 0.08 -0.04 1.87 1.97 2r9iA1 LYS 68 HB3 0.00 0.00 -0.10 -0.04 1.79 1.65 2r9iA1 LYS 68 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 2r9iA1 LYS 68 HG3 0.00 0.00 0.07 -0.04 1.46 1.49 2r9iA1 LYS 68 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2r9iA1 LYS 68 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 2r9iA1 LYS 68 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 2r9iA1 LYS 68 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2r9iA1 GLY 69 H 0.00 0.18 -0.58 -0.55 8.43 7.49 2r9iA1 GLY 69 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 2r9iA1 GLY 69 HA3 0.00 0.01 0.36 -0.51 4.01 3.86 2r9iA1 LEU 70 H 0.00 0.62 -0.60 -0.55 8.37 7.84 2r9iA1 LEU 70 HA 0.00 0.13 0.89 -0.75 4.35 4.62 2r9iA1 LEU 70 HB2 0.00 0.08 0.12 -0.04 1.64 1.80 2r9iA1 LEU 70 HB3 0.00 -0.11 0.14 -0.04 1.64 1.62 2r9iA1 LEU 70 HG 0.00 0.11 -0.15 -0.04 1.64 1.56 2r9iA1 LEU 70 HD13 0.00 -0.05 -0.06 -0.04 0.93 0.78 2r9iA1 LEU 70 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 2r9iA1 THR 71 H 0.00 0.38 -0.05 -0.55 8.28 8.07 2r9iA1 THR 71 HA 0.00 0.01 0.60 -0.75 4.39 4.25 2r9iA1 THR 71 HB 0.00 0.19 0.21 -0.04 4.32 4.68 2r9iA1 THR 71 HG23 0.00 -0.06 -0.13 -0.04 1.22 0.99 2r9iA1 ILE 72 H 0.00 0.05 0.11 -0.55 8.25 7.86 2r9iA1 ILE 72 HA 0.00 -0.00 0.16 -0.75 4.18 3.58 2r9iA1 ILE 72 HB 0.00 1.00 0.97 -0.04 1.89 3.81 2r9iA1 ILE 72 HG12 0.00 -0.06 0.03 -0.04 1.49 1.42 2r9iA1 ILE 72 HG13 0.00 -0.06 -0.12 -0.04 1.21 1.00 2r9iA1 ILE 72 HG23 0.00 -0.03 0.03 -0.04 0.93 0.90 2r9iA1 ILE 72 HD13 0.00 -0.00 0.01 -0.04 0.88 0.84