============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 5 0.840 74.682 9.392 4.270 -99.200 -91.000 HIS 29 0.900 64.967 20.221 11.599 -99.200 -91.000 PHE 43 1.000 94.124 11.644 16.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r92L1 ALA 25 HA 0.00 -0.11 0.18 -0.75 4.34 3.66 2r92L1 ALA 25 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 2r92L1 THR 26 H 0.00 0.02 0.03 -0.55 8.28 7.79 2r92L1 THR 26 HA 0.00 -0.09 0.39 -0.75 4.39 3.94 2r92L1 THR 26 HB -0.00 0.24 -0.02 -0.04 4.32 4.50 2r92L1 THR 26 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 2r92L1 LEU 27 H 0.01 0.12 0.11 -0.55 8.37 8.06 2r92L1 LEU 27 HA -0.01 0.24 0.58 -0.75 4.35 4.40 2r92L1 LEU 27 HB2 0.02 -0.21 0.07 -0.04 1.64 1.48 2r92L1 LEU 27 HB3 0.01 0.12 -0.18 -0.04 1.64 1.55 2r92L1 LEU 27 HG 0.03 0.12 -0.18 -0.04 1.64 1.57 2r92L1 LEU 27 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 2r92L1 LEU 27 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2r92L1 LYS 28 H 0.03 0.11 -0.07 -0.55 8.42 7.93 2r92L1 LYS 28 HA 0.08 0.18 0.56 -0.75 4.32 4.38 2r92L1 LYS 28 HB2 -0.21 -0.13 0.06 -0.04 1.87 1.55 2r92L1 LYS 28 HB3 -0.46 0.00 0.12 -0.04 1.79 1.42 2r92L1 LYS 28 HG2 -0.05 0.50 0.05 -0.04 1.46 1.92 2r92L1 LYS 28 HG3 -0.17 -0.04 -0.03 -0.04 1.46 1.18 2r92L1 LYS 28 HD2 -0.18 -0.06 0.05 -0.04 1.69 1.46 2r92L1 LYS 28 HD3 0.03 0.04 0.12 -0.04 1.68 1.83 2r92L1 LYS 28 HE2 -0.03 0.02 0.06 -0.04 2.99 3.00 2r92L1 LYS 28 HE3 -0.09 0.03 0.06 -0.04 2.99 2.95 2r92L1 TYR 29 H -0.00 -0.05 0.19 -0.55 8.29 7.88 2r92L1 TYR 29 HA 0.01 0.38 0.86 -0.75 4.56 5.05 2r92L1 TYR 29 HB2 0.01 -0.20 0.09 -0.04 3.06 2.92 2r92L1 TYR 29 HB3 0.01 0.14 0.13 -0.04 2.98 3.22 2r92L1 TYR 29 HD2 0.01 0.04 -0.52 -0.04 7.15 6.63 2r92L1 TYR 29 HE2 0.01 0.04 -0.06 -0.04 6.85 6.79 2r92L1 ILE 30 H 0.10 0.44 0.20 -0.55 8.25 8.44 2r92L1 ILE 30 HA 0.06 0.21 0.74 -0.75 4.18 4.45 2r92L1 ILE 30 HB 0.03 -0.11 -0.08 -0.04 1.89 1.69 2r92L1 ILE 30 HG12 0.05 0.08 -0.29 -0.04 1.49 1.28 2r92L1 ILE 30 HG13 0.07 -0.00 -0.74 -0.04 1.21 0.50 2r92L1 ILE 30 HG23 0.02 0.08 -0.05 -0.04 0.93 0.94 2r92L1 ILE 30 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 2r92L1 CYS 31 H 0.04 -0.05 0.16 -0.55 8.50 8.09 2r92L1 CYS 31 HA 0.04 0.17 0.63 -0.75 4.58 4.67 2r92L1 CYS 31 HB2 0.04 0.21 0.02 -0.04 2.97 3.20 2r92L1 CYS 31 HB3 0.03 -0.01 -0.34 -0.04 2.97 2.61 2r92L1 ALA 32 H 0.01 0.16 0.21 -0.55 8.40 8.24 2r92L1 ALA 32 HA -0.01 0.18 0.53 -0.75 4.34 4.29 2r92L1 ALA 32 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 2r92L1 GLU 33 H -0.01 -0.12 -0.21 -0.55 8.60 7.71 2r92L1 GLU 33 HA -0.03 0.29 0.90 -0.75 4.29 4.70 2r92L1 GLU 33 HB2 -0.04 -0.08 0.05 -0.04 2.09 1.98 2r92L1 GLU 33 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.97 2r92L1 GLU 33 HG2 -0.11 0.11 -0.09 -0.04 2.34 2.21 2r92L1 GLU 33 HG3 -0.14 -0.16 -0.53 -0.04 2.34 1.47 2r92L1 CYS 34 H 0.02 0.01 0.00 -0.55 8.50 7.99 2r92L1 CYS 34 HA 0.01 0.23 0.62 -0.75 4.58 4.69 2r92L1 CYS 34 HB2 0.03 0.10 0.13 -0.04 2.97 3.19 2r92L1 CYS 34 HB3 0.04 -0.05 0.08 -0.04 2.97 3.00 2r92L1 SER 35 H 0.01 0.17 -1.00 -0.55 8.46 7.10 2r92L1 SER 35 HA 0.02 -0.08 0.32 -0.75 4.49 3.99 2r92L1 SER 35 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.88 2r92L1 SER 35 HB3 0.01 0.07 -0.01 -0.04 3.93 3.95 2r92L1 SER 36 H 0.03 -0.21 0.19 -0.55 8.46 7.92 2r92L1 SER 36 HA 0.02 0.10 0.77 -0.75 4.49 4.62 2r92L1 SER 36 HB2 0.01 0.05 -0.02 -0.04 3.95 3.95 2r92L1 SER 36 HB3 0.02 0.16 -0.03 -0.04 3.93 4.04 2r92L1 LYS 37 H 0.02 0.16 0.11 -0.55 8.42 8.15 2r92L1 LYS 37 HA 0.03 0.08 0.42 -0.75 4.32 4.09 2r92L1 LYS 37 HB2 0.01 0.05 0.20 -0.04 1.87 2.08 2r92L1 LYS 37 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 2r92L1 LYS 37 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.40 2r92L1 LYS 37 HG3 0.01 -0.07 0.10 -0.04 1.46 1.46 2r92L1 LYS 37 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2r92L1 LYS 37 HD3 0.01 0.11 -0.10 -0.04 1.68 1.66 2r92L1 LYS 37 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.84 2r92L1 LYS 37 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2r92L1 LEU 38 H 0.04 0.27 0.28 -0.55 8.37 8.41 2r92L1 LEU 38 HA -0.00 0.17 0.80 -0.75 4.35 4.56 2r92L1 LEU 38 HB2 0.04 -0.00 0.07 -0.04 1.64 1.70 2r92L1 LEU 38 HB3 0.06 -0.19 0.12 -0.04 1.64 1.58 2r92L1 LEU 38 HG -0.02 0.15 -0.17 -0.04 1.64 1.56 2r92L1 LEU 38 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 2r92L1 LEU 38 HD23 0.06 -0.05 -0.02 -0.04 0.89 0.84 2r92L1 SER 39 H -0.09 -0.05 0.12 -0.55 8.46 7.90 2r92L1 SER 39 HA -0.51 -0.11 0.40 -0.75 4.49 3.52 2r92L1 SER 39 HB2 -0.13 -0.14 -0.24 -0.04 3.95 3.41 2r92L1 SER 39 HB3 -0.09 0.47 0.26 -0.04 3.93 4.52 2r92L1 LEU 40 H -0.39 0.20 0.13 -0.55 8.37 7.76 2r92L1 LEU 40 HA -0.10 0.11 0.34 -0.75 4.35 3.95 2r92L1 LEU 40 HB2 -0.11 -0.05 -0.23 -0.04 1.64 1.20 2r92L1 LEU 40 HB3 -0.04 -0.40 0.22 -0.04 1.64 1.38 2r92L1 LEU 40 HG -0.05 0.31 0.05 -0.04 1.64 1.91 2r92L1 LEU 40 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2r92L1 LEU 40 HD23 -0.03 -0.04 0.06 -0.04 0.89 0.83 2r92L1 SER 41 H -0.03 0.27 0.09 -0.55 8.46 8.24 2r92L1 SER 41 HA -0.01 0.09 0.42 -0.75 4.49 4.24 2r92L1 SER 41 HB2 -0.01 -0.16 0.25 -0.04 3.95 3.98 2r92L1 SER 41 HB3 -0.03 0.20 0.02 -0.04 3.93 4.08 2r92L1 ARG 42 H 0.00 0.14 0.15 -0.55 8.46 8.21 2r92L1 ARG 42 HA 0.02 0.11 0.57 -0.75 4.34 4.29 2r92L1 ARG 42 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 2r92L1 ARG 42 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 2r92L1 ARG 42 HG2 0.02 0.04 0.04 -0.04 1.67 1.72 2r92L1 ARG 42 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2r92L1 ARG 42 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2r92L1 ARG 42 HD3 0.01 0.03 0.03 -0.04 3.22 3.24 2r92L1 THR 43 H 0.02 0.16 0.16 -0.55 8.28 8.07 2r92L1 THR 43 HA 0.01 0.01 0.40 -0.75 4.39 4.06 2r92L1 THR 43 HB 0.00 0.17 -0.07 -0.04 4.32 4.39 2r92L1 THR 43 HG23 0.00 -0.00 0.07 -0.04 1.22 1.26 2r92L1 ASP 44 H 0.01 0.27 -0.97 -0.55 8.40 7.16 2r92L1 ASP 44 HA 0.00 0.05 0.39 -0.75 4.63 4.32 2r92L1 ASP 44 HB2 -0.00 -0.04 -0.01 -0.04 2.71 2.62 2r92L1 ASP 44 HB3 -0.00 0.01 0.16 -0.04 2.70 2.82 2r92L1 ALA 45 H 0.01 0.24 -0.96 -0.55 8.40 7.15 2r92L1 ALA 45 HA 0.02 -0.01 0.21 -0.75 4.34 3.81 2r92L1 ALA 45 HB3 0.01 0.00 -0.01 -0.04 1.41 1.38 2r92L1 VAL 46 H 0.02 0.06 0.03 -0.55 8.24 7.81 2r92L1 VAL 46 HA 0.06 0.25 0.70 -0.75 4.13 4.39 2r92L1 VAL 46 HB 0.03 -0.05 0.11 -0.04 2.12 2.18 2r92L1 VAL 46 HG13 0.06 0.01 0.05 -0.04 0.97 1.05 2r92L1 VAL 46 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.63 2r92L1 ARG 47 H 0.03 0.12 -0.08 -0.55 8.46 7.98 2r92L1 ARG 47 HA 0.03 0.25 0.77 -0.75 4.34 4.64 2r92L1 ARG 47 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 2r92L1 ARG 47 HB3 0.01 -0.12 0.22 -0.04 1.80 1.87 2r92L1 ARG 47 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 2r92L1 ARG 47 HG3 0.01 -0.14 -0.09 -0.04 1.67 1.41 2r92L1 ARG 47 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 2r92L1 ARG 47 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2r92L1 CYS 48 H 0.02 0.19 0.09 -0.55 8.50 8.24 2r92L1 CYS 48 HA 0.03 0.13 0.50 -0.75 4.58 4.49 2r92L1 CYS 48 HB2 0.05 0.10 -0.36 -0.04 2.97 2.73 2r92L1 CYS 48 HB3 0.04 0.31 -0.18 -0.04 2.97 3.09 2r92L1 LYS 49 H 0.02 0.20 0.02 -0.55 8.42 8.10 2r92L1 LYS 49 HA 0.01 0.08 0.47 -0.75 4.32 4.12 2r92L1 LYS 49 HB2 0.01 -0.00 0.21 -0.04 1.87 2.05 2r92L1 LYS 49 HB3 0.01 0.02 0.09 -0.04 1.79 1.86 2r92L1 LYS 49 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 2r92L1 LYS 49 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 2r92L1 LYS 49 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2r92L1 LYS 49 HD3 0.00 -0.07 -0.17 -0.04 1.68 1.41 2r92L1 LYS 49 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.95 2r92L1 LYS 49 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2r92L1 ASP 50 H 0.00 0.45 0.16 -0.55 8.40 8.47 2r92L1 ASP 50 HA -0.00 0.01 0.32 -0.75 4.63 4.20 2r92L1 ASP 50 HB2 0.01 0.05 -0.00 -0.04 2.71 2.73 2r92L1 ASP 50 HB3 0.01 -0.05 0.47 -0.04 2.70 3.10 2r92L1 CYS 51 H 0.02 0.21 -0.12 -0.55 8.50 8.06 2r92L1 CYS 51 HA -0.02 -0.01 0.35 -0.75 4.58 4.14 2r92L1 CYS 51 HB2 0.13 -0.01 -0.06 -0.04 2.97 2.99 2r92L1 CYS 51 HB3 0.15 -0.00 0.02 -0.04 2.97 3.10 2r92L1 GLY 52 H -0.12 0.12 0.23 -0.55 8.43 8.12 2r92L1 GLY 52 HA2 -0.03 0.05 0.36 -0.51 4.01 3.87 2r92L1 GLY 52 HA3 -0.10 -0.02 0.38 -0.51 4.01 3.76 2r92L1 HIS 53 H -0.42 0.05 -0.03 -0.55 8.41 7.47 2r92L1 HIS 53 HA 0.01 0.00 0.32 -0.75 4.63 4.21 2r92L1 HIS 53 HB2 0.01 0.03 -0.08 -0.04 3.26 3.18 2r92L1 HIS 53 HB3 0.01 -0.04 0.08 -0.04 3.20 3.20 2r92L1 HIS 53 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.82 2r92L1 HIS 53 HE1 0.00 0.05 0.00 -0.04 7.75 7.76 2r92L1 ARG 54 H 0.05 0.02 -0.07 -0.55 8.46 7.91 2r92L1 ARG 54 HA 0.05 0.35 0.52 -0.75 4.34 4.50 2r92L1 ARG 54 HB2 0.03 -0.07 0.16 -0.04 1.90 1.97 2r92L1 ARG 54 HB3 0.03 0.12 0.20 -0.04 1.80 2.10 2r92L1 ARG 54 HG2 0.02 0.06 -0.08 -0.04 1.67 1.63 2r92L1 ARG 54 HG3 0.01 -0.15 -0.03 -0.04 1.67 1.46 2r92L1 ARG 54 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2r92L1 ARG 54 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 2r92L1 ILE 55 H 0.07 0.56 -0.24 -0.55 8.25 8.08 2r92L1 ILE 55 HA 0.01 0.15 0.71 -0.75 4.18 4.30 2r92L1 ILE 55 HB -0.00 -0.00 0.06 -0.04 1.89 1.90 2r92L1 ILE 55 HG12 0.07 0.50 0.14 -0.04 1.49 2.16 2r92L1 ILE 55 HG13 0.02 -0.41 0.26 -0.04 1.21 1.05 2r92L1 ILE 55 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 2r92L1 ILE 55 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.80 2r92L1 LEU 56 H 0.02 -0.17 0.18 -0.55 8.37 7.85 2r92L1 LEU 56 HA 0.03 0.39 0.67 -0.75 4.35 4.69 2r92L1 LEU 56 HB2 -0.02 0.25 0.26 -0.04 1.64 2.09 2r92L1 LEU 56 HB3 0.06 -0.08 0.04 -0.04 1.64 1.61 2r92L1 LEU 56 HG 0.05 -0.06 -0.54 -0.04 1.64 1.05 2r92L1 LEU 56 HD13 0.14 0.03 -0.15 -0.04 0.93 0.91 2r92L1 LEU 56 HD23 0.08 -0.03 -0.14 -0.04 0.89 0.76 2r92L1 LEU 57 H 0.00 0.27 0.20 -0.55 8.37 8.30 2r92L1 LEU 57 HA -0.06 0.22 0.65 -0.75 4.35 4.40 2r92L1 LEU 57 HB2 -0.00 -0.05 0.04 -0.04 1.64 1.59 2r92L1 LEU 57 HB3 -0.02 -0.06 0.16 -0.04 1.64 1.68 2r92L1 LEU 57 HG -0.01 -0.02 -0.11 -0.04 1.64 1.46 2r92L1 LEU 57 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2r92L1 LEU 57 HD23 -0.02 0.03 -0.22 -0.04 0.89 0.63 2r92L1 LYS 58 H -0.04 0.07 0.14 -0.55 8.42 8.03 2r92L1 LYS 58 HA -0.01 0.29 1.29 -0.75 4.32 5.14 2r92L1 LYS 58 HB2 -0.16 -0.02 -0.08 -0.04 1.87 1.57 2r92L1 LYS 58 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 2r92L1 LYS 58 HG2 0.06 0.18 0.25 -0.04 1.46 1.91 2r92L1 LYS 58 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2r92L1 LYS 58 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 2r92L1 LYS 58 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2r92L1 LYS 58 HE2 0.07 0.05 0.04 -0.04 2.99 3.10 2r92L1 LYS 58 HE3 0.17 -0.02 0.02 -0.04 2.99 3.12 2r92L1 ALA 59 H 0.02 -0.12 -0.02 -0.55 8.40 7.73 2r92L1 ALA 59 HA 0.02 -0.14 0.37 -0.75 4.34 3.85 2r92L1 ALA 59 HB3 0.05 0.07 -0.16 -0.04 1.41 1.33 2r92L1 ARG 60 H 0.02 -0.01 0.08 -0.55 8.46 8.00 2r92L1 ARG 60 HA 0.03 -0.01 0.27 -0.75 4.34 3.87 2r92L1 ARG 60 HB2 0.02 -0.08 0.12 -0.04 1.90 1.93 2r92L1 ARG 60 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 2r92L1 ARG 60 HG2 0.03 0.14 0.12 -0.04 1.67 1.93 2r92L1 ARG 60 HG3 0.04 -0.06 0.09 -0.04 1.67 1.70 2r92L1 ARG 60 HD2 0.02 -0.06 0.02 -0.04 3.22 3.15 2r92L1 ARG 60 HD3 0.03 0.09 -0.00 -0.04 3.22 3.29 2r92L1 THR 61 H 0.03 0.07 0.14 -0.55 8.28 7.96 2r92L1 THR 61 HA 0.03 0.21 0.77 -0.75 4.39 4.64 2r92L1 THR 61 HB 0.03 0.12 0.02 -0.04 4.32 4.45 2r92L1 THR 61 HG23 0.02 -0.08 0.08 -0.04 1.22 1.20 2r92L1 LYS 62 H 0.02 0.11 0.15 -0.55 8.42 8.14 2r92L1 LYS 62 HA 0.02 0.09 0.39 -0.75 4.32 4.06 2r92L1 LYS 62 HB2 0.02 -0.04 0.19 -0.04 1.87 1.99 2r92L1 LYS 62 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 2r92L1 LYS 62 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 2r92L1 LYS 62 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 2r92L1 LYS 62 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 2r92L1 LYS 62 HD3 0.02 0.02 0.06 -0.04 1.68 1.73 2r92L1 LYS 62 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2r92L1 LYS 62 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2r92L1 ARG 63 H 0.02 -0.02 -0.05 -0.55 8.46 7.86 2r92L1 ARG 63 HA 0.02 -0.01 0.37 -0.75 4.34 3.96 2r92L1 ARG 63 HB2 0.01 0.13 -0.06 -0.04 1.90 1.93 2r92L1 ARG 63 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2r92L1 ARG 63 HG2 0.01 -0.09 0.09 -0.04 1.67 1.64 2r92L1 ARG 63 HG3 0.02 -0.00 -0.03 -0.04 1.67 1.61 2r92L1 ARG 63 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 2r92L1 ARG 63 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2r92L1 LEU 64 H 0.02 0.03 0.17 -0.55 8.37 8.05 2r92L1 LEU 64 HA 0.04 0.13 0.50 -0.75 4.35 4.26 2r92L1 LEU 64 HB2 0.03 -0.06 0.03 -0.04 1.64 1.60 2r92L1 LEU 64 HB3 0.05 0.05 -0.00 -0.04 1.64 1.69 2r92L1 LEU 64 HG 0.02 -0.03 0.09 -0.04 1.64 1.68 2r92L1 LEU 64 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 2r92L1 LEU 64 HD23 0.02 0.04 0.02 -0.04 0.89 0.93 2r92L1 VAL 65 H 0.10 0.19 0.19 -0.55 8.24 8.17 2r92L1 VAL 65 HA 0.03 0.13 0.83 -0.75 4.13 4.37 2r92L1 VAL 65 HB 0.07 0.03 -0.01 -0.04 2.12 2.18 2r92L1 VAL 65 HG13 0.05 0.03 -0.07 -0.04 0.97 0.93 2r92L1 VAL 65 HG23 0.30 -0.00 0.08 -0.04 0.95 1.28 2r92L1 GLN 66 H -0.01 0.17 0.13 -0.55 8.47 8.22 2r92L1 GLN 66 HA 0.20 0.17 0.90 -0.75 4.36 4.87 2r92L1 GLN 66 HB2 0.05 0.01 -0.04 -0.04 2.15 2.13 2r92L1 GLN 66 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2r92L1 GLN 66 HG2 0.05 0.07 -0.32 -0.04 2.40 2.16 2r92L1 GLN 66 HG3 0.07 0.01 0.03 -0.04 2.39 2.45 2r92L1 GLN 66 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 2r92L1 GLN 66 HE22 0.01 -0.01 -0.18 -0.04 7.69 7.46 2r92L1 PHE 67 H 0.31 0.19 0.15 -0.55 8.34 8.44 2r92L1 PHE 67 HA 0.00 0.19 0.98 -0.75 4.62 5.04 2r92L1 PHE 67 HB2 0.00 -0.01 -0.01 -0.04 3.15 3.09 2r92L1 PHE 67 HB3 -0.00 0.11 0.05 -0.04 3.06 3.18 2r92L1 PHE 67 HD2 0.00 -0.04 -0.28 -0.04 7.28 6.92 2r92L1 PHE 67 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 2r92L1 PHE 67 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 2r92L1 GLU 68 H 0.11 0.14 0.16 -0.55 8.60 8.46 2r92L1 GLU 68 HA 0.05 0.07 0.54 -0.75 4.29 4.19 2r92L1 GLU 68 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 2r92L1 GLU 68 HB3 0.03 -0.01 0.10 -0.04 1.99 2.06 2r92L1 GLU 68 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 2r92L1 GLU 68 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2r92L1 ALA 69 H 0.04 0.12 0.14 -0.55 8.40 8.15 2r92L1 ALA 69 HA 0.04 0.24 0.67 -0.75 4.34 4.54 2r92L1 ALA 69 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 2r92L1 ARG 70 H 0.03 -0.06 -0.47 -0.55 8.46 7.42 2r92L1 ARG 70 HA 0.02 0.24 0.55 -0.75 4.34 4.39 2r92L1 ARG 70 HB2 0.02 -0.00 0.02 -0.04 1.90 1.90 2r92L1 ARG 70 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 2r92L1 ARG 70 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 2r92L1 ARG 70 HG3 0.01 0.03 -0.15 -0.04 1.67 1.52 2r92L1 ARG 70 HD2 0.02 -0.18 0.00 -0.04 3.22 3.02 2r92L1 ARG 70 HD3 0.01 0.04 0.00 -0.04 3.22 3.23