============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 9 1.040 78.403 47.906 -2.377 -99.200 -91.000 TRP6 9 1.020 77.436 47.338 -0.297 -99.200 -91.000 TRP 39 1.040 106.817 78.864 9.615 -99.200 -91.000 TRP6 39 1.020 107.464 77.188 8.075 -99.200 -91.000 TYR 50 0.840 97.925 83.130 -2.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a92A1 GLY 12 HA2 -0.00 0.06 0.21 -0.51 4.01 3.76 1a92A1 GLY 12 HA3 0.00 -0.02 0.21 -0.51 4.01 3.69 1a92A1 ARG 13 H -0.01 0.20 0.13 -0.55 8.46 8.23 1a92A1 ARG 13 HA -0.02 0.09 0.43 -0.75 4.34 4.09 1a92A1 ARG 13 HB2 -0.02 -0.01 0.13 -0.04 1.90 1.97 1a92A1 ARG 13 HB3 -0.03 0.04 0.02 -0.04 1.80 1.79 1a92A1 ARG 13 HG2 -0.03 0.03 0.06 -0.04 1.67 1.69 1a92A1 ARG 13 HG3 -0.02 -0.00 0.09 -0.04 1.67 1.70 1a92A1 ARG 13 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 1a92A1 ARG 13 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 1a92A1 GLU 14 H 0.00 0.11 -0.17 -0.55 8.60 7.99 1a92A1 GLU 14 HA 0.01 0.10 0.45 -0.75 4.29 4.09 1a92A1 GLU 14 HB2 0.01 0.03 0.08 -0.04 2.09 2.16 1a92A1 GLU 14 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1a92A1 GLU 14 HG2 0.01 0.03 -0.13 -0.04 2.34 2.21 1a92A1 GLU 14 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 1a92A1 ASP 15 H 0.01 0.19 -0.36 -0.55 8.40 7.69 1a92A1 ASP 15 HA 0.02 0.04 0.48 -0.75 4.63 4.42 1a92A1 ASP 15 HB2 0.01 -0.03 0.11 -0.04 2.71 2.75 1a92A1 ASP 15 HB3 0.01 0.35 0.21 -0.04 2.70 3.24 1a92A1 ILE 16 H 0.02 0.60 0.04 -0.55 8.25 8.36 1a92A1 ILE 16 HA 0.05 0.03 0.40 -0.75 4.18 3.89 1a92A1 ILE 16 HB -0.01 0.06 0.13 -0.04 1.89 2.03 1a92A1 ILE 16 HG12 0.00 0.22 0.02 -0.04 1.49 1.69 1a92A1 ILE 16 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 1a92A1 ILE 16 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1a92A1 ILE 16 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 1a92A1 LEU 17 H 0.03 0.52 -0.31 -0.55 8.37 8.07 1a92A1 LEU 17 HA 0.13 0.02 0.49 -0.75 4.35 4.23 1a92A1 LEU 17 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1a92A1 LEU 17 HB3 0.05 0.10 0.16 -0.04 1.64 1.91 1a92A1 LEU 17 HG 0.14 -0.02 -0.17 -0.04 1.64 1.55 1a92A1 LEU 17 HD13 0.19 -0.02 0.06 -0.04 0.93 1.13 1a92A1 LEU 17 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 1a92A1 GLU 18 H 0.07 0.47 -0.20 -0.55 8.60 8.39 1a92A1 GLU 18 HA 0.07 -0.00 0.46 -0.75 4.29 4.07 1a92A1 GLU 18 HB2 0.04 0.18 0.21 -0.04 2.09 2.48 1a92A1 GLU 18 HB3 0.04 -0.06 0.04 -0.04 1.99 1.97 1a92A1 GLU 18 HG2 0.04 -0.07 0.07 -0.04 2.34 2.33 1a92A1 GLU 18 HG3 0.04 0.34 0.19 -0.04 2.34 2.87 1a92A1 GLN 19 H 0.08 0.51 -0.10 -0.55 8.47 8.42 1a92A1 GLN 19 HA 0.05 0.02 0.42 -0.75 4.36 4.09 1a92A1 GLN 19 HB2 0.10 0.14 0.19 -0.04 2.15 2.54 1a92A1 GLN 19 HB3 0.08 -0.03 0.00 -0.04 2.02 2.03 1a92A1 GLN 19 HG2 0.04 -0.03 0.03 -0.04 2.40 2.40 1a92A1 GLN 19 HG3 0.05 0.06 0.04 -0.04 2.39 2.50 1a92A1 GLN 19 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 1a92A1 GLN 19 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.69 1a92A1 TRP 20 H 0.28 0.55 -0.15 -0.55 7.97 8.11 1a92A1 TRP 20 HA -0.00 0.02 0.48 -0.75 4.62 4.37 1a92A1 TRP 20 HB2 -0.00 0.07 0.15 -0.04 3.23 3.40 1a92A1 TRP 20 HB3 -0.00 0.07 0.20 -0.04 3.23 3.46 1a92A1 TRP 20 HD1 -0.00 0.00 0.03 -0.04 7.22 7.21 1a92A1 TRP 20 HE1 -0.00 0.00 -0.00 -0.04 10.20 10.16 1a92A1 TRP 20 HE3 -0.00 0.06 -0.04 -0.04 7.59 7.57 1a92A1 TRP 20 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 1a92A1 TRP 20 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.07 1a92A1 TRP 20 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 1a92A1 VAL 21 H 0.24 0.77 0.02 -0.55 8.24 8.71 1a92A1 VAL 21 HA -0.29 0.02 0.47 -0.75 4.13 3.57 1a92A1 VAL 21 HB 0.07 0.07 0.16 -0.04 2.12 2.38 1a92A1 VAL 21 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.86 1a92A1 VAL 21 HG23 0.29 0.04 0.08 -0.04 0.95 1.31 1a92A1 SER 22 H 0.01 0.69 -0.13 -0.55 8.46 8.48 1a92A1 SER 22 HA -0.04 0.00 0.50 -0.75 4.49 4.19 1a92A1 SER 22 HB2 0.00 0.14 0.19 -0.04 3.95 4.25 1a92A1 SER 22 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.84 1a92A1 GLY 23 H -0.06 0.55 -0.19 -0.55 8.43 8.18 1a92A1 GLY 23 HA2 -0.06 0.00 0.49 -0.51 4.01 3.92 1a92A1 GLY 23 HA3 -0.09 0.11 0.35 -0.51 4.01 3.88 1a92A1 ARG 24 H -0.35 0.59 -0.09 -0.55 8.46 8.06 1a92A1 ARG 24 HA -0.26 0.01 0.43 -0.75 4.34 3.77 1a92A1 ARG 24 HB2 -0.45 0.09 0.15 -0.04 1.90 1.65 1a92A1 ARG 24 HB3 -0.39 -0.06 0.04 -0.04 1.80 1.36 1a92A1 ARG 24 HG2 -0.87 -0.03 0.10 -0.04 1.67 0.82 1a92A1 ARG 24 HG3 -1.61 0.04 0.01 -0.04 1.67 0.07 1a92A1 ARG 24 HD2 -0.45 -0.03 0.03 -0.04 3.22 2.72 1a92A1 ARG 24 HD3 -1.16 -0.02 0.00 -0.04 3.22 2.00 1a92A1 LYS 25 H -0.16 0.56 -0.17 -0.55 8.42 8.09 1a92A1 LYS 25 HA -0.09 0.00 0.45 -0.75 4.32 3.93 1a92A1 LYS 25 HB2 -0.08 0.13 0.19 -0.04 1.87 2.07 1a92A1 LYS 25 HB3 -0.06 0.09 0.19 -0.04 1.79 1.97 1a92A1 LYS 25 HG2 -0.04 -0.04 -0.09 -0.04 1.46 1.25 1a92A1 LYS 25 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.40 1a92A1 LYS 25 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 1a92A1 LYS 25 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1a92A1 LYS 25 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1a92A1 LYS 25 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1a92A1 LYS 26 H -0.07 0.65 -0.08 -0.55 8.42 8.36 1a92A1 LYS 26 HA -0.04 -0.02 0.42 -0.75 4.32 3.93 1a92A1 LYS 26 HB2 -0.04 0.06 0.17 -0.04 1.87 2.02 1a92A1 LYS 26 HB3 -0.05 0.13 0.20 -0.04 1.79 2.03 1a92A1 LYS 26 HG2 -0.02 0.00 0.01 -0.04 1.46 1.41 1a92A1 LYS 26 HG3 -0.03 -0.04 -0.11 -0.04 1.46 1.24 1a92A1 LYS 26 HD2 -0.03 -0.08 0.10 -0.04 1.69 1.65 1a92A1 LYS 26 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 1a92A1 LYS 26 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1a92A1 LYS 26 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1a92A1 LEU 27 H -0.09 0.69 -0.16 -0.55 8.37 8.27 1a92A1 LEU 27 HA -0.05 -0.03 0.40 -0.75 4.35 3.92 1a92A1 LEU 27 HB2 -0.09 0.13 0.16 -0.04 1.64 1.80 1a92A1 LEU 27 HB3 -0.10 0.12 0.18 -0.04 1.64 1.80 1a92A1 LEU 27 HG -0.05 -0.07 -0.03 -0.04 1.64 1.45 1a92A1 LEU 27 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.87 1a92A1 LEU 27 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 1a92A1 GLU 28 H -0.08 0.64 -0.12 -0.55 8.60 8.49 1a92A1 GLU 28 HA -0.05 -0.01 0.47 -0.75 4.29 3.96 1a92A1 GLU 28 HB2 -0.06 0.13 0.16 -0.04 2.09 2.29 1a92A1 GLU 28 HB3 -0.04 -0.07 0.08 -0.04 1.99 1.91 1a92A1 GLU 28 HG2 -0.07 -0.08 0.05 -0.04 2.34 2.21 1a92A1 GLU 28 HG3 -0.10 0.40 0.16 -0.04 2.34 2.76 1a92A1 GLU 29 H -0.04 0.48 -0.19 -0.55 8.60 8.31 1a92A1 GLU 29 HA -0.03 0.02 0.55 -0.75 4.29 4.08 1a92A1 GLU 29 HB2 -0.03 0.14 0.22 -0.04 2.09 2.39 1a92A1 GLU 29 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1a92A1 GLU 29 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 1a92A1 GLU 29 HG3 -0.03 0.07 0.06 -0.04 2.34 2.39 1a92A1 LEU 30 H -0.03 0.70 0.03 -0.55 8.37 8.53 1a92A1 LEU 30 HA -0.02 -0.01 0.43 -0.75 4.35 4.00 1a92A1 LEU 30 HB2 -0.03 0.14 0.20 -0.04 1.64 1.91 1a92A1 LEU 30 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1a92A1 LEU 30 HG -0.02 0.11 0.06 -0.04 1.64 1.74 1a92A1 LEU 30 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1a92A1 LEU 30 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 1a92A1 GLU 31 H -0.03 0.58 -0.20 -0.55 8.60 8.41 1a92A1 GLU 31 HA -0.02 0.01 0.45 -0.75 4.29 3.97 1a92A1 GLU 31 HB2 -0.03 0.11 0.19 -0.04 2.09 2.32 1a92A1 GLU 31 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1a92A1 GLU 31 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 1a92A1 GLU 31 HG3 -0.03 0.07 0.07 -0.04 2.34 2.41 1a92A1 ARG 32 H -0.02 0.52 -0.15 -0.55 8.46 8.26 1a92A1 ARG 32 HA -0.02 0.02 0.49 -0.75 4.34 4.08 1a92A1 ARG 32 HB2 -0.02 0.04 0.17 -0.04 1.90 2.05 1a92A1 ARG 32 HB3 -0.02 0.09 0.25 -0.04 1.80 2.09 1a92A1 ARG 32 HG2 -0.01 -0.03 -0.21 -0.04 1.67 1.37 1a92A1 ARG 32 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.62 1a92A1 ARG 32 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1a92A1 ARG 32 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1a92A1 ASP 33 H -0.02 0.74 -0.03 -0.55 8.40 8.55 1a92A1 ASP 33 HA -0.01 -0.02 0.42 -0.75 4.63 4.26 1a92A1 ASP 33 HB2 -0.01 0.12 0.22 -0.04 2.71 2.99 1a92A1 ASP 33 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.60 1a92A1 LEU 34 H -0.01 0.70 -0.11 -0.55 8.37 8.40 1a92A1 LEU 34 HA -0.01 -0.03 0.41 -0.75 4.35 3.96 1a92A1 LEU 34 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 1a92A1 LEU 34 HB3 -0.01 0.08 0.16 -0.04 1.64 1.83 1a92A1 LEU 34 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 1a92A1 LEU 34 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1a92A1 LEU 34 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1a92A1 ARG 35 H -0.01 0.61 -0.16 -0.55 8.46 8.35 1a92A1 ARG 35 HA -0.01 -0.03 0.40 -0.75 4.34 3.95 1a92A1 ARG 35 HB2 -0.01 0.26 0.26 -0.04 1.90 2.36 1a92A1 ARG 35 HB3 -0.01 0.07 0.16 -0.04 1.80 1.98 1a92A1 ARG 35 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.56 1a92A1 ARG 35 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 1a92A1 ARG 35 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1a92A1 ARG 35 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1a92A1 LYS 36 H -0.01 0.64 -0.11 -0.55 8.42 8.39 1a92A1 LYS 36 HA -0.01 0.00 0.49 -0.75 4.32 4.04 1a92A1 LYS 36 HB2 -0.01 0.14 0.23 -0.04 1.87 2.18 1a92A1 LYS 36 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1a92A1 LYS 36 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 1a92A1 LYS 36 HG3 -0.01 0.14 0.07 -0.04 1.46 1.61 1a92A1 LYS 36 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1a92A1 LYS 36 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 1a92A1 LYS 36 HE2 -0.01 -0.01 -0.21 -0.04 2.99 2.71 1a92A1 LYS 36 HE3 -0.01 0.04 0.03 -0.04 2.99 3.00 1a92A1 LEU 37 H -0.01 0.75 0.07 -0.55 8.37 8.63 1a92A1 LEU 37 HA -0.01 -0.03 0.45 -0.75 4.35 4.01 1a92A1 LEU 37 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 1a92A1 LEU 37 HB3 -0.01 0.09 0.14 -0.04 1.64 1.82 1a92A1 LEU 37 HG -0.01 -0.02 -0.09 -0.04 1.64 1.47 1a92A1 LEU 37 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 1a92A1 LEU 37 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1a92A1 LYS 38 H -0.01 0.71 -0.14 -0.55 8.42 8.43 1a92A1 LYS 38 HA -0.02 -0.01 0.46 -0.75 4.32 4.00 1a92A1 LYS 38 HB2 -0.01 0.19 0.17 -0.04 1.87 2.17 1a92A1 LYS 38 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.68 1a92A1 LYS 38 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.39 1a92A1 LYS 38 HG3 -0.01 0.07 0.05 -0.04 1.46 1.52 1a92A1 LYS 38 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 1a92A1 LYS 38 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1a92A1 LYS 38 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1a92A1 LYS 38 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1a92A1 LYS 39 H -0.01 0.45 -0.22 -0.55 8.42 8.08 1a92A1 LYS 39 HA -0.02 0.02 0.52 -0.75 4.32 4.09 1a92A1 LYS 39 HB2 -0.01 0.21 0.24 -0.04 1.87 2.27 1a92A1 LYS 39 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1a92A1 LYS 39 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.40 1a92A1 LYS 39 HG3 -0.01 0.18 0.11 -0.04 1.46 1.69 1a92A1 LYS 39 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1a92A1 LYS 39 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1a92A1 LYS 39 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1a92A1 LYS 39 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1a92A1 LYS 40 H -0.02 0.50 -0.05 -0.55 8.42 8.29 1a92A1 LYS 40 HA -0.02 0.01 0.44 -0.75 4.32 4.01 1a92A1 LYS 40 HB2 -0.01 0.02 0.11 -0.04 1.87 1.94 1a92A1 LYS 40 HB3 -0.02 0.10 0.21 -0.04 1.79 2.05 1a92A1 LYS 40 HG2 -0.02 -0.01 -0.24 -0.04 1.46 1.15 1a92A1 LYS 40 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1a92A1 LYS 40 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1a92A1 LYS 40 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1a92A1 LYS 40 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1a92A1 LYS 40 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1a92A1 ILE 41 H -0.02 0.63 -0.11 -0.55 8.25 8.19 1a92A1 ILE 41 HA -0.04 0.02 0.47 -0.75 4.18 3.88 1a92A1 ILE 41 HB -0.03 0.11 0.15 -0.04 1.89 2.08 1a92A1 ILE 41 HG12 -0.02 0.29 0.11 -0.04 1.49 1.83 1a92A1 ILE 41 HG13 -0.02 -0.04 0.00 -0.04 1.21 1.12 1a92A1 ILE 41 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.75 1a92A1 ILE 41 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 1a92A1 LYS 42 H -0.03 0.54 -0.14 -0.55 8.42 8.23 1a92A1 LYS 42 HA -0.04 0.01 0.42 -0.75 4.32 3.95 1a92A1 LYS 42 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1a92A1 LYS 42 HB3 -0.02 0.11 0.24 -0.04 1.79 2.08 1a92A1 LYS 42 HG2 -0.02 -0.01 -0.24 -0.04 1.46 1.15 1a92A1 LYS 42 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.38 1a92A1 LYS 42 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1a92A1 LYS 42 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1a92A1 LYS 42 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1a92A1 LYS 42 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1a92A1 LYS 43 H -0.03 0.56 -0.22 -0.55 8.42 8.17 1a92A1 LYS 43 HA -0.03 0.01 0.44 -0.75 4.32 3.98 1a92A1 LYS 43 HB2 -0.02 0.12 0.15 -0.04 1.87 2.07 1a92A1 LYS 43 HB3 -0.03 0.11 0.13 -0.04 1.79 1.96 1a92A1 LYS 43 HG2 -0.02 -0.05 -0.06 -0.04 1.46 1.28 1a92A1 LYS 43 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1a92A1 LYS 43 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1a92A1 LYS 43 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1a92A1 LYS 43 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1a92A1 LYS 43 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1a92A1 LEU 44 H -0.05 0.53 -0.12 -0.55 8.37 8.18 1a92A1 LEU 44 HA -0.07 -0.01 0.40 -0.75 4.35 3.92 1a92A1 LEU 44 HB2 -0.06 0.17 0.28 -0.04 1.64 1.98 1a92A1 LEU 44 HB3 -0.12 0.01 0.01 -0.04 1.64 1.50 1a92A1 LEU 44 HG -0.09 -0.04 0.02 -0.04 1.64 1.49 1a92A1 LEU 44 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1a92A1 LEU 44 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1a92A1 GLU 45 H -0.09 0.54 -0.27 -0.55 8.60 8.24 1a92A1 GLU 45 HA -0.22 0.04 0.37 -0.75 4.29 3.73 1a92A1 GLU 45 HB2 -0.07 0.12 0.10 -0.04 2.09 2.19 1a92A1 GLU 45 HB3 -0.10 -0.08 -0.01 -0.04 1.99 1.76 1a92A1 GLU 45 HG2 -0.14 -0.09 -0.02 -0.04 2.34 2.05 1a92A1 GLU 45 HG3 -0.09 0.36 0.08 -0.04 2.34 2.65 1a92A1 GLU 46 H -0.07 0.46 -0.15 -0.55 8.60 8.30 1a92A1 GLU 46 HA -0.05 0.01 0.45 -0.75 4.29 3.95 1a92A1 GLU 46 HB2 -0.03 0.06 0.20 -0.04 2.09 2.28 1a92A1 GLU 46 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 1a92A1 GLU 46 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.24 1a92A1 GLU 46 HG3 -0.04 0.17 0.08 -0.04 2.34 2.51 1a92A1 ASP 47 H -0.06 0.65 -0.08 -0.55 8.40 8.36 1a92A1 ASP 47 HA -0.01 0.04 0.51 -0.75 4.63 4.41 1a92A1 ASP 47 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 1a92A1 ASP 47 HB3 0.00 -0.08 0.08 -0.04 2.70 2.66 1a92A1 ASN 48 H -0.16 0.37 -0.44 -0.55 8.53 7.75 1a92A1 ASN 48 HA -0.05 0.13 0.86 -0.75 4.76 4.94 1a92A1 ASN 48 HB2 -0.62 0.09 0.22 -0.04 2.88 2.54 1a92A1 ASN 48 HB3 -1.09 -0.14 0.13 -0.04 2.79 1.64 1a92A1 ASN 48 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 1a92A1 ASN 48 HD22 -0.15 0.46 0.16 -0.04 7.74 8.17 1a92A1 PRO 49 HA -0.10 0.19 0.45 -0.51 4.44 4.46 1a92A1 PRO 49 HB2 0.06 -0.04 0.02 -0.04 2.28 2.28 1a92A1 PRO 49 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1a92A1 PRO 49 HG2 0.04 -0.00 0.06 -0.04 2.03 2.08 1a92A1 PRO 49 HG3 -0.01 0.22 0.07 -0.04 2.03 2.27 1a92A1 PRO 49 HD2 0.11 0.03 0.10 -0.04 3.68 3.87 1a92A1 PRO 49 HD3 -0.01 0.30 -0.55 -0.04 3.65 3.35 1a92A1 TRP 50 H 0.04 0.17 -0.37 -0.55 7.97 7.27 1a92A1 TRP 50 HA -0.00 0.06 0.47 -0.75 4.62 4.40 1a92A1 TRP 50 HB2 -0.01 -0.02 0.09 -0.04 3.23 3.26 1a92A1 TRP 50 HB3 -0.00 0.04 0.09 -0.04 3.23 3.31 1a92A1 TRP 50 HD1 -0.00 0.02 0.01 -0.04 7.22 7.21 1a92A1 TRP 50 HE1 -0.00 0.06 0.03 -0.04 10.20 10.25 1a92A1 TRP 50 HE3 -0.01 -0.09 -0.25 -0.04 7.59 7.20 1a92A1 TRP 50 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 1a92A1 TRP 50 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.02 1a92A1 TRP 50 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 1a92A1 LEU 51 H -0.61 0.71 -0.27 -0.55 8.37 7.65 1a92A1 LEU 51 HA -0.25 -0.00 0.49 -0.75 4.35 3.83 1a92A1 LEU 51 HB2 -0.39 0.20 0.11 -0.04 1.64 1.53 1a92A1 LEU 51 HB3 -0.27 -0.06 0.05 -0.04 1.64 1.32 1a92A1 LEU 51 HG -1.55 0.02 0.07 -0.04 1.64 0.15 1a92A1 LEU 51 HD13 -0.40 0.03 -0.14 -0.04 0.93 0.38 1a92A1 LEU 51 HD23 -0.49 -0.03 0.01 -0.04 0.89 0.35 1a92A1 GLY 52 H -0.06 0.60 -0.29 -0.55 8.43 8.13 1a92A1 GLY 52 HA2 -0.01 0.06 0.48 -0.51 4.01 4.04 1a92A1 GLY 52 HA3 0.01 0.14 0.32 -0.51 4.01 3.96 1a92A1 ASN 53 H 0.07 0.28 -0.18 -0.55 8.53 8.15 1a92A1 ASN 53 HA -0.01 0.06 0.47 -0.75 4.76 4.52 1a92A1 ASN 53 HB2 0.14 0.23 0.18 -0.04 2.88 3.39 1a92A1 ASN 53 HB3 0.05 -0.02 0.02 -0.04 2.79 2.80 1a92A1 ASN 53 HD21 0.09 0.00 0.03 -0.04 7.03 7.12 1a92A1 ASN 53 HD22 0.17 0.02 0.12 -0.04 7.74 8.01 1a92A1 ILE 54 H 0.08 0.31 -0.17 -0.55 8.25 7.92 1a92A1 ILE 54 HA 0.04 0.04 0.43 -0.75 4.18 3.93 1a92A1 ILE 54 HB 0.01 0.16 0.15 -0.04 1.89 2.16 1a92A1 ILE 54 HG12 0.30 0.14 0.11 -0.04 1.49 2.00 1a92A1 ILE 54 HG13 0.28 -0.00 0.03 -0.04 1.21 1.47 1a92A1 ILE 54 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.87 1a92A1 ILE 54 HD13 0.21 -0.01 -0.01 -0.04 0.88 1.04 1a92A1 LYS 55 H -0.03 0.53 -0.23 -0.55 8.42 8.15 1a92A1 LYS 55 HA -0.02 0.00 0.41 -0.75 4.32 3.96 1a92A1 LYS 55 HB2 0.02 0.16 0.20 -0.04 1.87 2.21 1a92A1 LYS 55 HB3 0.11 -0.04 0.01 -0.04 1.79 1.83 1a92A1 LYS 55 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1a92A1 LYS 55 HG3 -0.02 0.06 0.08 -0.04 1.46 1.54 1a92A1 LYS 55 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.52 1a92A1 LYS 55 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1a92A1 LYS 55 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.01 1a92A1 LYS 55 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1a92A1 GLY 56 H -0.19 0.46 -0.25 -0.55 8.43 7.90 1a92A1 GLY 56 HA2 -1.85 -0.00 0.39 -0.51 4.01 2.04 1a92A1 GLY 56 HA3 -0.53 0.07 0.30 -0.51 4.01 3.35 1a92A1 ILE 57 H -0.14 0.49 -0.19 -0.55 8.25 7.86 1a92A1 ILE 57 HA -0.10 0.01 0.48 -0.75 4.18 3.81 1a92A1 ILE 57 HB -0.04 0.10 0.21 -0.04 1.89 2.12 1a92A1 ILE 57 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.41 1a92A1 ILE 57 HG13 -0.06 0.00 0.03 -0.04 1.21 1.15 1a92A1 ILE 57 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1a92A1 ILE 57 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1a92A1 ILE 58 H -0.07 0.59 -0.03 -0.55 8.25 8.19 1a92A1 ILE 58 HA -0.01 0.01 0.40 -0.75 4.18 3.82 1a92A1 ILE 58 HB -0.01 0.08 0.15 -0.04 1.89 2.06 1a92A1 ILE 58 HG12 0.00 -0.05 0.04 -0.04 1.49 1.43 1a92A1 ILE 58 HG13 -0.01 0.22 0.10 -0.04 1.21 1.48 1a92A1 ILE 58 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.80 1a92A1 ILE 58 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.76 1a92A1 GLY 59 H -0.10 0.54 -0.20 -0.55 8.43 8.13 1a92A1 GLY 59 HA2 0.09 0.09 0.58 -0.51 4.01 4.25 1a92A1 GLY 59 HA3 0.23 -0.02 0.29 -0.51 4.01 3.99 1a92A1 LYS 60 H -0.06 0.28 -0.58 -0.55 8.42 7.51 1a92A1 LYS 60 HA -0.03 0.02 0.33 -0.75 4.32 3.88 1a92A1 LYS 60 HB2 0.06 0.12 0.03 -0.04 1.87 2.04 1a92A1 LYS 60 HB3 0.03 -0.08 0.18 -0.04 1.79 1.88 1a92A1 LYS 60 HG2 0.00 0.01 0.01 -0.04 1.46 1.45 1a92A1 LYS 60 HG3 0.02 0.09 -0.26 -0.04 1.46 1.26 1a92A1 LYS 60 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.62 1a92A1 LYS 60 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1a92A1 LYS 60 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1a92A1 LYS 60 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1a92A1 TYR 61 H -0.30 0.51 -0.07 -0.55 8.29 7.87 1a92A1 TYR 61 HA 0.01 0.19 0.61 -0.75 4.56 4.61 1a92A1 TYR 61 HB2 0.00 -0.05 0.04 -0.04 3.06 3.01 1a92A1 TYR 61 HB3 0.00 0.14 -0.20 -0.04 2.98 2.88 1a92A1 TYR 61 HD2 0.00 0.09 -0.11 -0.04 7.15 7.10 1a92A1 TYR 61 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.75