============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 17 0.900 64.717 170.995 101.176 -99.200 -91.000 HIS 30 0.900 48.300 186.659 110.533 -99.200 -91.000 HIS 34 0.900 44.749 186.940 112.241 -99.200 -91.000 PHE 35 1.000 43.890 192.465 107.094 -99.200 -91.000 TRP 53 1.040 61.472 183.592 98.603 -99.200 -91.000 TRP6 53 1.020 62.295 181.576 97.692 -99.200 -91.000 PHE 71 1.000 41.194 197.765 97.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otjX1 GLU 7 HA 0.21 0.28 0.54 -0.75 4.29 4.56 2otjX1 GLU 7 HB2 0.11 -0.10 0.10 -0.04 2.09 2.16 2otjX1 GLU 7 HB3 0.08 -0.04 0.05 -0.04 1.99 2.04 2otjX1 GLU 7 HG2 0.07 -0.02 -0.24 -0.04 2.34 2.11 2otjX1 GLU 7 HG3 0.10 0.05 -0.13 -0.04 2.34 2.31 2otjX1 ARG 8 H 0.19 0.44 0.32 -0.55 8.46 8.86 2otjX1 ARG 8 HA 0.08 0.02 0.44 -0.75 4.34 4.12 2otjX1 ARG 8 HB2 0.04 -0.05 0.19 -0.04 1.90 2.04 2otjX1 ARG 8 HB3 0.07 0.17 -0.32 -0.04 1.80 1.68 2otjX1 ARG 8 HG2 0.27 -0.03 -0.21 -0.04 1.67 1.66 2otjX1 ARG 8 HG3 0.11 0.02 -0.46 -0.04 1.67 1.29 2otjX1 ARG 8 HD2 -0.10 -0.04 -0.13 -0.04 3.22 2.91 2otjX1 ARG 8 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 2otjX1 VAL 9 H 0.06 0.18 0.19 -0.55 8.24 8.12 2otjX1 VAL 9 HA 0.07 0.23 1.00 -0.75 4.13 4.67 2otjX1 VAL 9 HB 0.03 -0.02 0.13 -0.04 2.12 2.23 2otjX1 VAL 9 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 2otjX1 VAL 9 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 2otjX1 VAL 10 H 0.06 0.78 0.40 -0.55 8.24 8.93 2otjX1 VAL 10 HA 0.03 0.17 0.98 -0.75 4.13 4.55 2otjX1 VAL 10 HB 0.13 0.02 0.02 -0.04 2.12 2.24 2otjX1 VAL 10 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 2otjX1 VAL 10 HG23 0.17 0.01 -0.27 -0.04 0.95 0.82 2otjX1 THR 11 H -0.02 0.22 0.12 -0.55 8.28 8.05 2otjX1 THR 11 HA -0.05 0.13 0.83 -0.75 4.39 4.55 2otjX1 THR 11 HB -0.03 0.02 0.16 -0.04 4.32 4.43 2otjX1 THR 11 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.94 2otjX1 ILE 12 H -0.12 0.65 0.20 -0.55 8.25 8.43 2otjX1 ILE 12 HA -0.46 0.19 0.69 -0.75 4.18 3.86 2otjX1 ILE 12 HB -0.14 -0.05 0.03 -0.04 1.89 1.69 2otjX1 ILE 12 HG12 -0.15 0.12 -0.00 -0.04 1.49 1.42 2otjX1 ILE 12 HG13 -0.13 -0.04 -0.08 -0.04 1.21 0.92 2otjX1 ILE 12 HG23 -0.33 0.01 -0.20 -0.04 0.93 0.37 2otjX1 ILE 12 HD13 -0.43 0.00 -0.18 -0.04 0.88 0.23 2otjX1 PRO 13 HA -0.04 0.18 0.81 -0.51 4.44 4.88 2otjX1 PRO 13 HB2 -0.00 -0.08 0.11 -0.04 2.28 2.26 2otjX1 PRO 13 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2otjX1 PRO 13 HG2 0.04 -0.02 0.20 -0.04 2.03 2.21 2otjX1 PRO 13 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 2otjX1 PRO 13 HD2 -0.15 0.07 0.27 -0.04 3.68 3.83 2otjX1 PRO 13 HD3 -0.06 0.32 0.24 -0.04 3.65 4.10 2otjX1 LEU 14 H -0.04 0.72 0.12 -0.55 8.37 8.62 2otjX1 LEU 14 HA -0.03 0.13 0.79 -0.75 4.35 4.48 2otjX1 LEU 14 HB2 -0.04 0.18 -0.03 -0.04 1.64 1.71 2otjX1 LEU 14 HB3 -0.05 -0.09 0.08 -0.04 1.64 1.55 2otjX1 LEU 14 HG -0.05 0.06 -0.41 -0.04 1.64 1.19 2otjX1 LEU 14 HD13 -0.05 0.06 -0.17 -0.04 0.93 0.73 2otjX1 LEU 14 HD23 -0.04 0.00 -0.23 -0.04 0.89 0.58 2otjX1 ARG 15 H -0.01 0.18 -0.26 -0.55 8.46 7.81 2otjX1 ARG 15 HA -0.02 0.16 0.58 -0.75 4.34 4.31 2otjX1 ARG 15 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 2otjX1 ARG 15 HB3 -0.01 0.05 0.10 -0.04 1.80 1.89 2otjX1 ARG 15 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 2otjX1 ARG 15 HG3 0.00 0.02 -0.20 -0.04 1.67 1.45 2otjX1 ARG 15 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2otjX1 ARG 15 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 2otjX1 ASP 16 H -0.01 0.16 -0.24 -0.55 8.40 7.76 2otjX1 ASP 16 HA -0.01 0.16 0.58 -0.75 4.63 4.61 2otjX1 ASP 16 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 2otjX1 ASP 16 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 2otjX1 ALA 17 H -0.03 0.29 -0.58 -0.55 8.40 7.54 2otjX1 ALA 17 HA -0.04 0.08 0.47 -0.75 4.34 4.09 2otjX1 ALA 17 HB3 -0.06 0.05 -0.02 -0.04 1.41 1.34 2otjX1 ARG 18 H -0.03 0.27 -0.41 -0.55 8.46 7.73 2otjX1 ARG 18 HA -0.04 0.11 0.41 -0.75 4.34 4.07 2otjX1 ARG 18 HB2 -0.02 0.15 0.08 -0.04 1.90 2.07 2otjX1 ARG 18 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.79 2otjX1 ARG 18 HG2 -0.03 0.00 0.04 -0.04 1.67 1.64 2otjX1 ARG 18 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.66 2otjX1 ARG 18 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 2otjX1 ARG 18 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 2otjX1 ALA 19 H -0.02 0.18 -0.61 -0.55 8.40 7.39 2otjX1 ALA 19 HA -0.02 0.07 0.51 -0.75 4.34 4.15 2otjX1 ALA 19 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2otjX1 GLU 20 H -0.04 0.26 -0.34 -0.55 8.60 7.94 2otjX1 GLU 20 HA -0.04 0.08 0.59 -0.75 4.29 4.16 2otjX1 GLU 20 HB2 -0.05 -0.07 0.05 -0.04 2.09 1.98 2otjX1 GLU 20 HB3 -0.07 0.19 0.07 -0.04 1.99 2.13 2otjX1 GLU 20 HG2 -0.09 -0.06 -0.09 -0.04 2.34 2.05 2otjX1 GLU 20 HG3 -0.11 0.08 -0.15 -0.04 2.34 2.11 2otjX1 PRO 21 HA -0.02 0.03 0.40 -0.51 4.44 4.34 2otjX1 PRO 21 HB2 -0.12 -0.08 -0.02 -0.04 2.28 2.01 2otjX1 PRO 21 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2otjX1 PRO 21 HG2 -0.19 -0.02 0.04 -0.04 2.03 1.82 2otjX1 PRO 21 HG3 -0.03 0.06 0.06 -0.04 2.03 2.07 2otjX1 PRO 21 HD2 -0.06 0.07 0.21 -0.04 3.68 3.86 2otjX1 PRO 21 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 2otjX1 ASN 22 H -0.01 0.14 0.19 -0.55 8.53 8.31 2otjX1 ASN 22 HA -0.06 0.17 0.44 -0.75 4.76 4.56 2otjX1 ASN 22 HB2 0.03 -0.07 0.17 -0.04 2.88 2.96 2otjX1 ASN 22 HB3 -0.00 0.04 0.09 -0.04 2.79 2.88 2otjX1 ASN 22 HD21 -0.00 0.03 0.07 -0.04 7.03 7.09 2otjX1 ASN 22 HD22 0.01 -0.04 0.07 -0.04 7.74 7.74 2otjX1 HIS 23 H 0.13 0.09 -0.18 -0.55 8.41 7.91 2otjX1 HIS 23 HA -0.04 0.03 0.32 -0.75 4.63 4.19 2otjX1 HIS 23 HB2 -0.01 0.00 0.13 -0.04 3.26 3.35 2otjX1 HIS 23 HB3 -0.01 -0.01 0.08 -0.04 3.20 3.21 2otjX1 HIS 23 HD2 0.01 -0.01 -0.10 -0.04 6.97 6.82 2otjX1 HIS 23 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2otjX1 LYS 24 H -0.29 0.53 -0.63 -0.55 8.42 7.47 2otjX1 LYS 24 HA -0.20 0.15 0.92 -0.75 4.32 4.44 2otjX1 LYS 24 HB2 -0.28 0.14 -0.06 -0.04 1.87 1.63 2otjX1 LYS 24 HB3 -0.17 -0.10 0.13 -0.04 1.79 1.61 2otjX1 LYS 24 HG2 -0.17 0.02 -0.10 -0.04 1.46 1.17 2otjX1 LYS 24 HG3 -1.16 -0.13 -0.51 -0.04 1.46 -0.37 2otjX1 LYS 24 HD2 -0.15 -0.02 -0.07 -0.04 1.69 1.41 2otjX1 LYS 24 HD3 -0.31 0.03 -0.05 -0.04 1.68 1.31 2otjX1 LYS 24 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 2otjX1 LYS 24 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2otjX1 ARG 25 H -0.18 0.47 0.09 -0.55 8.46 8.29 2otjX1 ARG 25 HA -0.14 0.04 0.33 -0.75 4.34 3.80 2otjX1 ARG 25 HB2 -0.16 0.06 0.11 -0.04 1.90 1.87 2otjX1 ARG 25 HB3 -0.14 -0.09 -0.06 -0.04 1.80 1.47 2otjX1 ARG 25 HG2 -0.09 0.09 -0.06 -0.04 1.67 1.58 2otjX1 ARG 25 HG3 -0.10 0.06 0.19 -0.04 1.67 1.78 2otjX1 ARG 25 HD2 -0.06 -0.08 0.11 -0.04 3.22 3.15 2otjX1 ARG 25 HD3 -0.08 0.37 0.12 -0.04 3.22 3.58 2otjX1 ALA 26 H -0.41 0.72 -0.11 -0.55 8.40 8.06 2otjX1 ALA 26 HA -0.48 0.03 0.21 -0.75 4.34 3.35 2otjX1 ALA 26 HB3 -1.62 0.02 0.01 -0.04 1.41 -0.22 2otjX1 ASP 27 H -0.32 0.33 -0.26 -0.55 8.40 7.60 2otjX1 ASP 27 HA 0.05 0.01 0.36 -0.75 4.63 4.30 2otjX1 ASP 27 HB2 -0.06 0.15 0.15 -0.04 2.71 2.90 2otjX1 ASP 27 HB3 0.03 -0.04 0.03 -0.04 2.70 2.68 2otjX1 LYS 28 H -0.11 0.41 -0.03 -0.55 8.42 8.14 2otjX1 LYS 28 HA -0.03 -0.01 0.35 -0.75 4.32 3.88 2otjX1 LYS 28 HB2 -0.07 0.02 0.10 -0.04 1.87 1.88 2otjX1 LYS 28 HB3 -0.07 0.10 0.11 -0.04 1.79 1.88 2otjX1 LYS 28 HG2 -0.04 0.04 0.02 -0.04 1.46 1.45 2otjX1 LYS 28 HG3 -0.03 -0.07 -0.07 -0.04 1.46 1.24 2otjX1 LYS 28 HD2 -0.02 -0.07 0.07 -0.04 1.69 1.64 2otjX1 LYS 28 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 2otjX1 LYS 28 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 2otjX1 LYS 28 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2otjX1 ALA 29 H -0.12 0.67 -0.25 -0.55 8.40 8.16 2otjX1 ALA 29 HA -0.05 -0.04 0.34 -0.75 4.34 3.83 2otjX1 ALA 29 HB3 -0.11 0.06 0.04 -0.04 1.41 1.36 2otjX1 MET 30 H -0.03 0.57 -0.09 -0.55 8.47 8.38 2otjX1 MET 30 HA 0.04 -0.04 0.24 -0.75 4.52 4.00 2otjX1 MET 30 HB2 0.12 0.16 0.15 -0.04 2.15 2.55 2otjX1 MET 30 HB3 0.09 0.05 0.01 -0.04 2.03 2.14 2otjX1 MET 30 HG2 0.17 -0.01 0.00 -0.04 2.63 2.75 2otjX1 MET 30 HG3 0.08 -0.04 0.02 -0.04 2.56 2.58 2otjX1 MET 30 HE3 0.31 0.05 0.04 -0.04 2.10 2.46 2otjX1 ILE 31 H 0.01 0.35 -0.50 -0.55 8.25 7.56 2otjX1 ILE 31 HA 0.03 0.04 0.56 -0.75 4.18 4.05 2otjX1 ILE 31 HB 0.01 0.13 0.17 -0.04 1.89 2.15 2otjX1 ILE 31 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 2otjX1 ILE 31 HG13 0.02 0.27 0.03 -0.04 1.21 1.49 2otjX1 ILE 31 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.79 2otjX1 ILE 31 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 2otjX1 LEU 32 H 0.00 0.75 0.10 -0.55 8.37 8.68 2otjX1 LEU 32 HA 0.04 -0.04 0.31 -0.75 4.35 3.91 2otjX1 LEU 32 HB2 -0.00 0.17 0.16 -0.04 1.64 1.92 2otjX1 LEU 32 HB3 0.02 -0.02 0.00 -0.04 1.64 1.61 2otjX1 LEU 32 HG -0.00 0.19 0.00 -0.04 1.64 1.78 2otjX1 LEU 32 HD13 -0.01 -0.02 -0.22 -0.04 0.93 0.64 2otjX1 LEU 32 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2otjX1 ILE 33 H 0.02 0.50 -0.43 -0.55 8.25 7.79 2otjX1 ILE 33 HA 0.02 0.01 0.31 -0.75 4.18 3.77 2otjX1 ILE 33 HB 0.02 0.16 0.01 -0.04 1.89 2.04 2otjX1 ILE 33 HG12 -0.04 -0.04 -0.11 -0.04 1.49 1.25 2otjX1 ILE 33 HG13 -0.01 0.17 -0.10 -0.04 1.21 1.23 2otjX1 ILE 33 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.64 2otjX1 ILE 33 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.65 2otjX1 ARG 34 H 0.03 0.43 -0.10 -0.55 8.46 8.27 2otjX1 ARG 34 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 2otjX1 ARG 34 HB2 0.02 0.03 0.16 -0.04 1.90 2.06 2otjX1 ARG 34 HB3 0.03 0.12 0.21 -0.04 1.80 2.12 2otjX1 ARG 34 HG2 0.02 -0.12 -0.16 -0.04 1.67 1.37 2otjX1 ARG 34 HG3 0.00 0.05 0.11 -0.04 1.67 1.79 2otjX1 ARG 34 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2otjX1 ARG 34 HD3 0.01 0.06 -0.04 -0.04 3.22 3.21 2otjX1 GLU 35 H 0.06 0.62 -0.22 -0.55 8.60 8.51 2otjX1 GLU 35 HA 0.04 -0.02 0.39 -0.75 4.29 3.96 2otjX1 GLU 35 HB2 0.07 0.12 0.05 -0.04 2.09 2.29 2otjX1 GLU 35 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 2otjX1 GLU 35 HG2 0.03 -0.07 -0.03 -0.04 2.34 2.23 2otjX1 GLU 35 HG3 0.03 0.23 -0.12 -0.04 2.34 2.44 2otjX1 HIS 36 H 0.18 0.49 -0.27 -0.55 8.41 8.26 2otjX1 HIS 36 HA 0.18 0.01 0.46 -0.75 4.63 4.52 2otjX1 HIS 36 HB2 0.06 0.13 0.13 -0.04 3.26 3.54 2otjX1 HIS 36 HB3 0.06 0.08 0.18 -0.04 3.20 3.47 2otjX1 HIS 36 HD2 0.06 0.01 0.04 -0.04 6.97 7.03 2otjX1 HIS 36 HE1 -0.39 -0.02 -0.12 -0.04 7.75 7.18 2otjX1 LEU 37 H 0.20 0.65 -0.00 -0.55 8.37 8.67 2otjX1 LEU 37 HA 0.40 0.01 0.24 -0.75 4.35 4.24 2otjX1 LEU 37 HB2 0.01 0.08 -0.01 -0.04 1.64 1.68 2otjX1 LEU 37 HB3 -0.16 -0.02 -0.13 -0.04 1.64 1.29 2otjX1 LEU 37 HG 0.11 0.08 -0.01 -0.04 1.64 1.78 2otjX1 LEU 37 HD13 -0.05 -0.02 -0.22 -0.04 0.93 0.60 2otjX1 LEU 37 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 2otjX1 ALA 38 H 0.09 0.46 -0.42 -0.55 8.40 7.98 2otjX1 ALA 38 HA 0.06 -0.02 0.11 -0.75 4.34 3.74 2otjX1 ALA 38 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 2otjX1 LYS 39 H 0.04 0.40 -0.23 -0.55 8.42 8.08 2otjX1 LYS 39 HA -0.05 0.03 0.47 -0.75 4.32 4.02 2otjX1 LYS 39 HB2 -0.07 -0.01 0.15 -0.04 1.87 1.90 2otjX1 LYS 39 HB3 -0.12 0.10 0.24 -0.04 1.79 1.97 2otjX1 LYS 39 HG2 -0.44 0.02 -0.31 -0.04 1.46 0.69 2otjX1 LYS 39 HG3 -0.17 -0.05 0.02 -0.04 1.46 1.22 2otjX1 LYS 39 HD2 -0.34 0.01 0.01 -0.04 1.69 1.33 2otjX1 LYS 39 HD3 -0.26 -0.04 -0.02 -0.04 1.68 1.31 2otjX1 LYS 39 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 2otjX1 LYS 39 HE3 -0.06 0.06 0.01 -0.04 2.99 2.96 2otjX1 HIS 40 H 0.08 0.69 0.05 -0.55 8.41 8.69 2otjX1 HIS 40 HA -0.10 0.05 0.42 -0.75 4.63 4.24 2otjX1 HIS 40 HB2 0.06 0.05 -0.01 -0.04 3.26 3.31 2otjX1 HIS 40 HB3 -0.14 -0.03 0.02 -0.04 3.20 3.00 2otjX1 HIS 40 HD2 -0.10 0.00 0.01 -0.04 6.97 6.83 2otjX1 HIS 40 HE1 -0.30 -0.03 0.01 -0.04 7.75 7.39 2otjX1 PHE 41 H 0.30 0.44 -0.48 -0.55 8.34 8.04 2otjX1 PHE 41 HA 0.03 0.17 0.83 -0.75 4.62 4.90 2otjX1 PHE 41 HB2 0.02 0.22 -0.07 -0.04 3.15 3.28 2otjX1 PHE 41 HB3 0.01 -0.06 -0.04 -0.04 3.06 2.92 2otjX1 PHE 41 HD2 0.06 0.02 -0.15 -0.04 7.28 7.17 2otjX1 PHE 41 HE2 0.06 0.01 -0.17 -0.04 7.38 7.25 2otjX1 PHE 41 HZ 0.04 -0.02 -0.12 -0.04 7.32 7.19 2otjX1 SER 42 H 0.05 0.30 -0.36 -0.55 8.46 7.90 2otjX1 SER 42 HA 0.01 0.04 0.37 -0.75 4.49 4.15 2otjX1 SER 42 HB2 0.02 0.11 -0.03 -0.04 3.95 4.00 2otjX1 SER 42 HB3 0.00 -0.08 0.16 -0.04 3.93 3.96 2otjX1 VAL 43 H 0.05 0.64 0.10 -0.55 8.24 8.48 2otjX1 VAL 43 HA 0.01 0.16 0.62 -0.75 4.13 4.17 2otjX1 VAL 43 HB 0.02 -0.05 -0.26 -0.04 2.12 1.79 2otjX1 VAL 43 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 2otjX1 VAL 43 HG23 0.05 0.05 -0.51 -0.04 0.95 0.51 2otjX1 ASP 44 H -0.01 0.23 0.12 -0.55 8.40 8.19 2otjX1 ASP 44 HA 0.00 0.17 0.75 -0.75 4.63 4.79 2otjX1 ASP 44 HB2 -0.01 0.09 0.14 -0.04 2.71 2.89 2otjX1 ASP 44 HB3 -0.01 -0.18 0.04 -0.04 2.70 2.51 2otjX1 GLU 45 H 0.00 0.19 0.16 -0.55 8.60 8.40 2otjX1 GLU 45 HA 0.00 0.15 0.35 -0.75 4.29 4.04 2otjX1 GLU 45 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 2otjX1 GLU 45 HB3 0.01 0.04 0.01 -0.04 1.99 2.00 2otjX1 GLU 45 HG2 0.02 0.10 -0.02 -0.04 2.34 2.40 2otjX1 GLU 45 HG3 0.01 -0.03 0.12 -0.04 2.34 2.40 2otjX1 ASP 46 H -0.01 0.03 -0.22 -0.55 8.40 7.66 2otjX1 ASP 46 HA -0.01 0.10 0.36 -0.75 4.63 4.33 2otjX1 ASP 46 HB2 -0.01 0.03 -0.06 -0.04 2.71 2.63 2otjX1 ASP 46 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 2otjX1 ALA 47 H -0.02 0.25 -0.52 -0.55 8.40 7.56 2otjX1 ALA 47 HA -0.04 0.11 0.62 -0.75 4.34 4.28 2otjX1 ALA 47 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.47 2otjX1 VAL 48 H -0.03 0.35 -0.31 -0.55 8.24 7.70 2otjX1 VAL 48 HA -0.09 0.13 0.85 -0.75 4.13 4.27 2otjX1 VAL 48 HB -0.02 0.07 0.16 -0.04 2.12 2.28 2otjX1 VAL 48 HG13 -0.06 -0.03 -0.22 -0.04 0.97 0.62 2otjX1 VAL 48 HG23 -0.03 0.04 -0.19 -0.04 0.95 0.72 2otjX1 ARG 49 H -0.08 0.79 0.40 -0.55 8.46 9.02 2otjX1 ARG 49 HA -0.03 0.16 0.94 -0.75 4.34 4.66 2otjX1 ARG 49 HB2 -0.04 0.05 -0.00 -0.04 1.90 1.87 2otjX1 ARG 49 HB3 -0.04 -0.02 0.25 -0.04 1.80 1.94 2otjX1 ARG 49 HG2 -0.01 -0.01 -0.47 -0.04 1.67 1.13 2otjX1 ARG 49 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.60 2otjX1 ARG 49 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2otjX1 ARG 49 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2otjX1 LEU 50 H -0.01 0.23 0.10 -0.55 8.37 8.14 2otjX1 LEU 50 HA -0.02 0.14 0.81 -0.75 4.35 4.52 2otjX1 LEU 50 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2otjX1 LEU 50 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 2otjX1 LEU 50 HG -0.01 0.07 -0.12 -0.04 1.64 1.54 2otjX1 LEU 50 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2otjX1 LEU 50 HD23 -0.02 0.00 -0.25 -0.04 0.89 0.58 2otjX1 ASP 51 H -0.01 0.82 0.43 -0.55 8.40 9.09 2otjX1 ASP 51 HA -0.00 0.13 0.53 -0.75 4.63 4.53 2otjX1 ASP 51 HB2 0.00 0.10 0.18 -0.04 2.71 2.95 2otjX1 ASP 51 HB3 0.00 -0.06 0.37 -0.04 2.70 2.97 2otjX1 PRO 52 HA -0.00 0.06 0.40 -0.51 4.44 4.38 2otjX1 PRO 52 HB2 -0.01 0.01 0.06 -0.04 2.28 2.31 2otjX1 PRO 52 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 2otjX1 PRO 52 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 2otjX1 PRO 52 HG3 -0.02 0.09 0.14 -0.04 2.03 2.20 2otjX1 PRO 52 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 2otjX1 PRO 52 HD3 -0.01 0.24 0.29 -0.04 3.65 4.13 2otjX1 SER 53 H 0.01 0.09 -0.50 -0.55 8.46 7.51 2otjX1 SER 53 HA 0.01 0.09 0.37 -0.75 4.49 4.21 2otjX1 SER 53 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 2otjX1 SER 53 HB3 0.01 0.07 0.10 -0.04 3.93 4.06 2otjX1 ILE 54 H 0.02 0.56 -0.04 -0.55 8.25 8.24 2otjX1 ILE 54 HA 0.03 0.03 0.35 -0.75 4.18 3.84 2otjX1 ILE 54 HB 0.02 0.10 -0.01 -0.04 1.89 1.95 2otjX1 ILE 54 HG12 0.00 0.02 -0.18 -0.04 1.49 1.30 2otjX1 ILE 54 HG13 0.01 -0.15 0.05 -0.04 1.21 1.07 2otjX1 ILE 54 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 2otjX1 ILE 54 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.58 2otjX1 ASN 55 H 0.04 0.19 -0.26 -0.55 8.53 7.95 2otjX1 ASN 55 HA 0.19 0.04 0.34 -0.75 4.76 4.58 2otjX1 ASN 55 HB2 0.04 0.01 0.06 -0.04 2.88 2.95 2otjX1 ASN 55 HB3 0.01 0.13 0.18 -0.04 2.79 3.06 2otjX1 ASN 55 HD21 -0.30 -0.01 -0.05 -0.04 7.03 6.64 2otjX1 ASN 55 HD22 -0.11 -0.01 -0.00 -0.04 7.74 7.58 2otjX1 GLU 56 H 0.05 0.63 -0.09 -0.55 8.60 8.64 2otjX1 GLU 56 HA 0.09 0.02 0.30 -0.75 4.29 3.95 2otjX1 GLU 56 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 2otjX1 GLU 56 HB3 0.03 -0.02 0.02 -0.04 1.99 1.99 2otjX1 GLU 56 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2otjX1 GLU 56 HG3 -0.01 0.05 0.05 -0.04 2.34 2.38 2otjX1 ALA 57 H 0.07 0.40 -0.31 -0.55 8.40 8.01 2otjX1 ALA 57 HA 0.05 -0.01 0.44 -0.75 4.34 4.06 2otjX1 ALA 57 HB3 0.03 0.03 0.17 -0.04 1.41 1.60 2otjX1 ALA 58 H 0.11 0.52 -0.05 -0.55 8.40 8.43 2otjX1 ALA 58 HA -0.01 0.04 0.39 -0.75 4.34 4.00 2otjX1 ALA 58 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2otjX1 TRP 59 H 0.38 0.40 -0.20 -0.55 7.97 8.00 2otjX1 TRP 59 HA -0.00 0.21 0.60 -0.75 4.62 4.67 2otjX1 TRP 59 HB2 -0.00 0.06 0.01 -0.04 3.23 3.26 2otjX1 TRP 59 HB3 -0.00 -0.10 0.03 -0.04 3.23 3.12 2otjX1 TRP 59 HD1 -0.01 0.37 0.07 -0.04 7.22 7.62 2otjX1 TRP 59 HE1 -0.01 -0.01 -0.09 -0.04 10.20 10.05 2otjX1 TRP 59 HE3 0.00 -0.03 -0.13 -0.04 7.59 7.39 2otjX1 TRP 59 HZ2 -0.00 -0.00 -0.09 -0.04 7.44 7.30 2otjX1 TRP 59 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.04 2otjX1 TRP 59 HH2 0.00 0.00 -0.02 -0.04 7.19 7.14 2otjX1 ALA 60 H 0.13 0.37 -0.40 -0.55 8.40 7.95 2otjX1 ALA 60 HA 0.09 -0.04 0.38 -0.75 4.34 4.02 2otjX1 ALA 60 HB3 0.05 0.00 0.15 -0.04 1.41 1.57 2otjX1 ARG 61 H 0.03 0.28 -0.18 -0.55 8.46 8.04 2otjX1 ARG 61 HA 0.03 0.12 0.83 -0.75 4.34 4.57 2otjX1 ARG 61 HB2 -0.01 0.37 0.21 -0.04 1.90 2.43 2otjX1 ARG 61 HB3 0.01 -0.11 0.22 -0.04 1.80 1.88 2otjX1 ARG 61 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.59 2otjX1 ARG 61 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 2otjX1 ARG 61 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 2otjX1 ARG 61 HD3 0.00 -0.06 0.00 -0.04 3.22 3.12 2otjX1 GLY 62 H 0.11 0.52 -0.34 -0.55 8.43 8.17 2otjX1 GLY 62 HA2 0.15 0.03 0.34 -0.51 4.01 4.02 2otjX1 GLY 62 HA3 0.05 0.04 0.68 -0.51 4.01 4.27 2otjX1 ARG 63 H 0.06 0.12 0.17 -0.55 8.46 8.25 2otjX1 ARG 63 HA -0.55 0.15 0.51 -0.75 4.34 3.70 2otjX1 ARG 63 HB2 0.15 -0.01 0.11 -0.04 1.90 2.11 2otjX1 ARG 63 HB3 0.00 0.06 0.09 -0.04 1.80 1.91 2otjX1 ARG 63 HG2 -0.25 -0.06 -0.08 -0.04 1.67 1.23 2otjX1 ARG 63 HG3 -0.73 -0.08 0.05 -0.04 1.67 0.88 2otjX1 ARG 63 HD2 0.26 -0.05 0.05 -0.04 3.22 3.45 2otjX1 ARG 63 HD3 0.09 0.19 0.14 -0.04 3.22 3.59 2otjX1 ALA 64 H -0.05 0.07 -0.09 -0.55 8.40 7.79 2otjX1 ALA 64 HA -0.11 0.28 0.98 -0.75 4.34 4.74 2otjX1 ALA 64 HB3 -0.01 -0.04 -0.03 -0.04 1.41 1.29 2otjX1 ASN 65 H -0.07 0.19 -0.38 -0.55 8.53 7.72 2otjX1 ASN 65 HA -0.05 0.18 0.93 -0.75 4.76 5.07 2otjX1 ASN 65 HB2 -0.02 0.21 0.19 -0.04 2.88 3.22 2otjX1 ASN 65 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.74 2otjX1 ASN 65 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.88 2otjX1 ASN 65 HD22 -0.00 0.44 0.13 -0.04 7.74 8.27 2otjX1 THR 66 H -0.09 0.16 -0.11 -0.55 8.28 7.69 2otjX1 THR 66 HA -0.08 0.31 0.75 -0.75 4.39 4.61 2otjX1 THR 66 HB -0.10 -0.06 -0.06 -0.04 4.32 4.06 2otjX1 THR 66 HG23 -0.09 0.05 -0.03 -0.04 1.22 1.11 2otjX1 PRO 67 HA -0.03 -0.00 0.54 -0.51 4.44 4.44 2otjX1 PRO 67 HB2 -0.02 0.06 0.10 -0.04 2.28 2.38 2otjX1 PRO 67 HB3 -0.02 0.00 0.14 -0.04 2.02 2.11 2otjX1 PRO 67 HG2 -0.03 0.04 0.13 -0.04 2.03 2.13 2otjX1 PRO 67 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 2otjX1 PRO 67 HD2 -0.05 0.12 0.30 -0.04 3.68 4.01 2otjX1 PRO 67 HD3 -0.02 0.17 0.22 -0.04 3.65 3.97 2otjX1 SER 68 H -0.02 0.11 0.16 -0.55 8.46 8.16 2otjX1 SER 68 HA -0.03 0.14 0.29 -0.75 4.49 4.14 2otjX1 SER 68 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 2otjX1 SER 68 HB3 -0.02 0.06 0.11 -0.04 3.93 4.03 2otjX1 LYS 69 H -0.03 0.15 -0.43 -0.55 8.42 7.57 2otjX1 LYS 69 HA -0.04 0.28 0.79 -0.75 4.32 4.59 2otjX1 LYS 69 HB2 -0.02 -0.05 -0.15 -0.04 1.87 1.61 2otjX1 LYS 69 HB3 -0.03 -0.10 -0.01 -0.04 1.79 1.61 2otjX1 LYS 69 HG2 -0.03 0.04 -0.10 -0.04 1.46 1.34 2otjX1 LYS 69 HG3 -0.02 -0.08 -0.41 -0.04 1.46 0.90 2otjX1 LYS 69 HD2 -0.02 -0.02 -0.11 -0.04 1.69 1.50 2otjX1 LYS 69 HD3 -0.02 0.00 -0.12 -0.04 1.68 1.50 2otjX1 LYS 69 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2otjX1 LYS 69 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2otjX1 ILE 70 H -0.05 0.22 0.05 -0.55 8.25 7.92 2otjX1 ILE 70 HA -0.02 -0.00 0.46 -0.75 4.18 3.86 2otjX1 ILE 70 HB -0.03 0.23 -0.00 -0.04 1.89 2.05 2otjX1 ILE 70 HG12 -0.02 0.06 -0.41 -0.04 1.49 1.08 2otjX1 ILE 70 HG13 -0.01 -0.05 0.06 -0.04 1.21 1.18 2otjX1 ILE 70 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.68 2otjX1 ILE 70 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 2otjX1 ARG 71 H -0.02 0.12 0.15 -0.55 8.46 8.16 2otjX1 ARG 71 HA -0.02 0.23 0.79 -0.75 4.34 4.59 2otjX1 ARG 71 HB2 -0.00 -0.07 0.15 -0.04 1.90 1.94 2otjX1 ARG 71 HB3 -0.00 0.05 -0.05 -0.04 1.80 1.77 2otjX1 ARG 71 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.61 2otjX1 ARG 71 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.52 2otjX1 ARG 71 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2otjX1 ARG 71 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2otjX1 VAL 72 H -0.00 0.77 0.41 -0.55 8.24 8.87 2otjX1 VAL 72 HA 0.00 0.16 0.91 -0.75 4.13 4.44 2otjX1 VAL 72 HB -0.02 -0.02 -0.33 -0.04 2.12 1.71 2otjX1 VAL 72 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2otjX1 VAL 72 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.73 2otjX1 ARG 73 H 0.01 0.70 0.32 -0.55 8.46 8.94 2otjX1 ARG 73 HA 0.06 0.26 1.06 -0.75 4.34 4.96 2otjX1 ARG 73 HB2 0.03 -0.04 -0.01 -0.04 1.90 1.83 2otjX1 ARG 73 HB3 0.02 0.03 0.14 -0.04 1.80 1.95 2otjX1 ARG 73 HG2 0.04 -0.03 -0.27 -0.04 1.67 1.37 2otjX1 ARG 73 HG3 0.05 0.05 -0.10 -0.04 1.67 1.63 2otjX1 ARG 73 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2otjX1 ARG 73 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.12 2otjX1 ALA 74 H 0.09 0.61 0.37 -0.55 8.40 8.93 2otjX1 ALA 74 HA -0.07 0.29 1.22 -0.75 4.34 5.02 2otjX1 ALA 74 HB3 -0.46 -0.01 -0.13 -0.04 1.41 0.77 2otjX1 ALA 75 H -0.01 0.56 0.40 -0.55 8.40 8.80 2otjX1 ALA 75 HA 0.17 0.23 1.01 -0.75 4.34 5.00 2otjX1 ALA 75 HB3 0.23 -0.01 0.08 -0.04 1.41 1.67 2otjX1 ARG 76 H 0.24 0.32 0.24 -0.55 8.46 8.70 2otjX1 ARG 76 HA -0.04 0.33 1.15 -0.75 4.34 5.03 2otjX1 ARG 76 HB2 0.32 0.00 -0.06 -0.04 1.90 2.12 2otjX1 ARG 76 HB3 0.22 0.02 0.15 -0.04 1.80 2.14 2otjX1 ARG 76 HG2 0.11 -0.08 -0.19 -0.04 1.67 1.47 2otjX1 ARG 76 HG3 0.06 0.01 0.01 -0.04 1.67 1.71 2otjX1 ARG 76 HD2 0.21 0.14 -0.01 -0.04 3.22 3.51 2otjX1 ARG 76 HD3 0.14 -0.07 -0.01 -0.04 3.22 3.24 2otjX1 PHE 77 H -0.29 0.51 0.38 -0.55 8.34 8.39 2otjX1 PHE 77 HA 0.03 0.13 0.47 -0.75 4.62 4.50 2otjX1 PHE 77 HB2 0.02 -0.24 0.23 -0.04 3.15 3.11 2otjX1 PHE 77 HB3 0.02 0.26 0.02 -0.04 3.06 3.32 2otjX1 PHE 77 HD2 0.01 -0.03 -0.34 -0.04 7.28 6.88 2otjX1 PHE 77 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.23 2otjX1 PHE 77 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 2otjX1 GLU 78 H 0.34 0.12 0.15 -0.55 8.60 8.66 2otjX1 GLU 78 HA 0.17 0.05 0.38 -0.75 4.29 4.14 2otjX1 GLU 78 HB2 0.11 0.04 -0.27 -0.04 2.09 1.93 2otjX1 GLU 78 HB3 -0.01 -0.06 0.20 -0.04 1.99 2.08 2otjX1 GLU 78 HG2 0.06 -0.23 0.18 -0.04 2.34 2.31 2otjX1 GLU 78 HG3 0.15 0.06 0.10 -0.04 2.34 2.61 2otjX1 GLU 79 H 0.06 0.12 0.15 -0.55 8.60 8.38 2otjX1 GLU 79 HA 0.03 0.16 0.47 -0.75 4.29 4.20 2otjX1 GLU 79 HB2 0.02 0.06 0.05 -0.04 2.09 2.17 2otjX1 GLU 79 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 2otjX1 GLU 79 HG2 0.02 0.03 0.04 -0.04 2.34 2.40 2otjX1 GLU 79 HG3 0.04 -0.08 0.14 -0.04 2.34 2.40 2otjX1 GLU 80 H 0.00 -0.06 -0.15 -0.55 8.60 7.84 2otjX1 GLU 80 HA 0.00 0.18 0.84 -0.75 4.29 4.56 2otjX1 GLU 80 HB2 -0.00 -0.05 0.00 -0.04 2.09 2.00 2otjX1 GLU 80 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.89 2otjX1 GLU 80 HG2 -0.01 0.10 0.03 -0.04 2.34 2.42 2otjX1 GLU 80 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.30 2otjX1 GLY 81 H -0.02 -0.14 -0.18 -0.55 8.43 7.54 2otjX1 GLY 81 HA2 -0.03 0.14 0.39 -0.51 4.01 4.00 2otjX1 GLY 81 HA3 -0.01 0.17 0.72 -0.51 4.01 4.38 2otjX1 GLU 82 H -0.18 0.47 0.38 -0.55 8.60 8.73 2otjX1 GLU 82 HA -0.10 0.10 0.56 -0.75 4.29 4.10 2otjX1 GLU 82 HB2 -0.16 0.27 0.21 -0.04 2.09 2.36 2otjX1 GLU 82 HB3 -0.11 0.00 -0.00 -0.04 1.99 1.84 2otjX1 GLU 82 HG2 -0.14 -0.08 -0.09 -0.04 2.34 1.99 2otjX1 GLU 82 HG3 -0.28 0.04 0.01 -0.04 2.34 2.08 2otjX1 ALA 83 H -0.16 0.49 0.22 -0.55 8.40 8.40 2otjX1 ALA 83 HA -0.27 0.38 1.16 -0.75 4.34 4.85 2otjX1 ALA 83 HB3 -0.26 -0.01 -0.13 -0.04 1.41 0.97 2otjX1 ILE 84 H -0.11 0.39 0.33 -0.55 8.25 8.31 2otjX1 ILE 84 HA -0.06 0.21 1.08 -0.75 4.18 4.65 2otjX1 ILE 84 HB 0.11 -0.03 0.18 -0.04 1.89 2.11 2otjX1 ILE 84 HG12 -0.03 0.06 -0.00 -0.04 1.49 1.47 2otjX1 ILE 84 HG13 -0.07 -0.02 -0.09 -0.04 1.21 0.99 2otjX1 ILE 84 HG23 0.03 -0.00 -0.02 -0.04 0.93 0.90 2otjX1 ILE 84 HD13 0.15 -0.01 -0.02 -0.04 0.88 0.96 2otjX1 VAL 85 H -0.05 0.66 0.42 -0.55 8.24 8.73 2otjX1 VAL 85 HA -0.05 0.37 1.25 -0.75 4.13 4.95 2otjX1 VAL 85 HB -0.06 -0.09 -0.04 -0.04 2.12 1.89 2otjX1 VAL 85 HG13 -0.07 0.00 -0.25 -0.04 0.97 0.62 2otjX1 VAL 85 HG23 -0.19 0.03 -0.37 -0.04 0.95 0.38 2otjX1 GLU 86 H -0.01 0.72 0.42 -0.55 8.60 9.18 2otjX1 GLU 86 HA -0.00 -0.00 0.81 -0.75 4.29 4.34 2otjX1 GLU 86 HB2 0.01 -0.13 0.19 -0.04 2.09 2.11 2otjX1 GLU 86 HB3 0.00 0.02 -0.07 -0.04 1.99 1.90 2otjX1 GLU 86 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2otjX1 GLU 86 HG3 0.01 0.13 -0.06 -0.04 2.34 2.38 2otjX1 ALA 87 H 0.01 -0.01 0.14 -0.55 8.40 7.99 2otjX1 ALA 87 HA 0.00 0.24 0.54 -0.75 4.34 4.37 2otjX1 ALA 87 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 2otjX1 GLU 88 H 0.01 0.16 0.09 -0.55 8.60 8.31 2otjX1 GLU 88 HA 0.01 0.22 0.60 -0.75 4.29 4.37 2otjX1 GLU 88 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 2otjX1 GLU 88 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 2otjX1 GLU 88 HG2 0.01 0.07 -0.14 -0.04 2.34 2.25 2otjX1 GLU 88 HG3 0.01 -0.02 -0.60 -0.04 2.34 1.69