============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 -21.863 6.596 -4.825 -99.200 -91.000 TYR 7 0.840 -15.571 4.223 0.334 -99.200 -91.000 TYR 25 0.840 -5.512 3.823 -2.332 -99.200 -91.000 TRP 29 1.040 -10.898 -7.781 -0.998 -99.200 -91.000 TRP6 29 1.020 -10.513 -6.482 0.932 -99.200 -91.000 TRP 37 1.040 -6.255 -0.693 3.230 -99.200 -91.000 TRP6 37 1.020 -6.745 -0.526 5.526 -99.200 -91.000 HIS 42 0.900 -1.909 -5.354 -7.431 -99.200 -91.000 TYR 51 0.840 -13.827 5.010 -4.431 -99.200 -91.000 TYR 57 0.840 -9.749 15.094 5.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA4 GLY 1 HA2 0.02 -0.06 0.14 -0.51 4.01 3.60 1x3qA4 GLY 1 HA3 0.02 -0.05 0.24 -0.51 4.01 3.71 1x3qA4 SER 2 H 0.04 0.22 0.12 -0.55 8.46 8.29 1x3qA4 SER 2 HA 0.04 0.10 0.38 -0.75 4.49 4.26 1x3qA4 SER 2 HB2 0.03 0.23 -0.06 -0.04 3.95 4.11 1x3qA4 SER 2 HB3 0.04 -0.03 -0.08 -0.04 3.93 3.82 1x3qA4 GLN 3 H 0.09 0.04 0.07 -0.55 8.47 8.13 1x3qA4 GLN 3 HA 0.24 -0.13 0.38 -0.75 4.36 4.10 1x3qA4 GLN 3 HB2 0.14 0.33 -0.05 -0.04 2.15 2.53 1x3qA4 GLN 3 HB3 0.36 -0.08 -0.14 -0.04 2.02 2.13 1x3qA4 GLN 3 HG2 0.14 -0.05 0.01 -0.04 2.40 2.45 1x3qA4 GLN 3 HG3 0.08 -0.09 -0.23 -0.04 2.39 2.11 1x3qA4 GLN 3 HE21 0.03 -0.06 -0.09 -0.04 6.97 6.80 1x3qA4 GLN 3 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 1x3qA4 VAL 4 H 0.20 -0.06 0.02 -0.55 8.24 7.86 1x3qA4 VAL 4 HA 0.09 0.18 0.53 -0.75 4.13 4.17 1x3qA4 VAL 4 HB 0.05 -0.21 0.18 -0.04 2.12 2.10 1x3qA4 VAL 4 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 1x3qA4 VAL 4 HG23 0.09 -0.00 -0.22 -0.04 0.95 0.78 1x3qA4 PHE 5 H 0.10 -0.04 0.05 -0.55 8.34 7.89 1x3qA4 PHE 5 HA -0.04 0.17 0.43 -0.75 4.62 4.42 1x3qA4 PHE 5 HB2 -0.18 0.05 0.17 -0.04 3.15 3.15 1x3qA4 PHE 5 HB3 -0.18 -0.13 0.17 -0.04 3.06 2.88 1x3qA4 PHE 5 HD2 -0.06 -0.00 0.07 -0.04 7.28 7.25 1x3qA4 PHE 5 HE2 -0.03 0.03 0.02 -0.04 7.38 7.36 1x3qA4 PHE 5 HZ -0.03 0.03 0.02 -0.04 7.32 7.30 1x3qA4 GLU 6 H -0.46 0.01 0.14 -0.55 8.60 7.74 1x3qA4 GLU 6 HA -0.11 0.28 0.59 -0.75 4.29 4.30 1x3qA4 GLU 6 HB2 -0.29 -0.14 0.16 -0.04 2.09 1.77 1x3qA4 GLU 6 HB3 -0.11 0.04 -0.03 -0.04 1.99 1.86 1x3qA4 GLU 6 HG2 -0.25 0.10 0.00 -0.04 2.34 2.15 1x3qA4 GLU 6 HG3 -0.78 -0.03 -0.00 -0.04 2.34 1.49 1x3qA4 TYR 7 H 0.12 -0.03 0.07 -0.55 8.29 7.89 1x3qA4 TYR 7 HA 0.17 -0.02 0.32 -0.75 4.56 4.27 1x3qA4 TYR 7 HB2 0.09 0.13 -0.53 -0.04 3.06 2.72 1x3qA4 TYR 7 HB3 0.06 0.06 0.28 -0.04 2.98 3.34 1x3qA4 TYR 7 HD2 0.10 -0.06 0.04 -0.04 7.15 7.19 1x3qA4 TYR 7 HE2 -0.01 -0.06 0.08 -0.04 6.85 6.82 1x3qA4 ALA 8 H 0.13 0.04 -0.19 -0.55 8.40 7.83 1x3qA4 ALA 8 HA 0.09 0.28 0.85 -0.75 4.34 4.80 1x3qA4 ALA 8 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 1x3qA4 GLU 9 H 0.14 0.15 -0.33 -0.55 8.60 8.01 1x3qA4 GLU 9 HA 0.08 0.19 0.38 -0.75 4.29 4.18 1x3qA4 GLU 9 HB2 0.01 -0.30 -0.07 -0.04 2.09 1.69 1x3qA4 GLU 9 HB3 0.09 0.13 0.04 -0.04 1.99 2.20 1x3qA4 GLU 9 HG2 0.03 -0.23 -0.32 -0.04 2.34 1.77 1x3qA4 GLU 9 HG3 -0.07 0.31 -0.76 -0.04 2.34 1.79 1x3qA4 VAL 10 H 0.07 0.08 -0.39 -0.55 8.24 7.46 1x3qA4 VAL 10 HA 0.16 0.10 -0.64 -0.75 4.13 2.99 1x3qA4 VAL 10 HB 0.08 0.07 -0.17 -0.04 2.12 2.06 1x3qA4 VAL 10 HG13 0.06 0.05 -0.17 -0.04 0.97 0.87 1x3qA4 VAL 10 HG23 0.10 0.07 0.14 -0.04 0.95 1.23 1x3qA4 ASP 11 H -0.01 -0.23 -0.31 -0.55 8.40 7.31 1x3qA4 ASP 11 HA -0.02 -0.06 0.29 -0.75 4.63 4.09 1x3qA4 ASP 11 HB2 0.05 0.25 -0.22 -0.04 2.71 2.75 1x3qA4 ASP 11 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 1x3qA4 GLU 12 H -0.05 -0.03 -0.29 -0.55 8.60 7.68 1x3qA4 GLU 12 HA -0.10 0.28 0.87 -0.75 4.29 4.58 1x3qA4 GLU 12 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 1x3qA4 GLU 12 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 1x3qA4 GLU 12 HG2 -0.00 0.08 -0.23 -0.04 2.34 2.15 1x3qA4 GLU 12 HG3 0.01 0.04 -0.18 -0.04 2.34 2.17 1x3qA4 ILE 13 H -0.28 0.08 -0.34 -0.55 8.25 7.16 1x3qA4 ILE 13 HA -0.35 -0.35 0.32 -0.75 4.18 3.04 1x3qA4 ILE 13 HB -0.05 -0.04 -0.12 -0.04 1.89 1.64 1x3qA4 ILE 13 HG12 -0.49 0.20 0.19 -0.04 1.49 1.35 1x3qA4 ILE 13 HG13 -0.14 -0.05 -0.08 -0.04 1.21 0.90 1x3qA4 ILE 13 HG23 -0.10 0.04 -0.25 -0.04 0.93 0.57 1x3qA4 ILE 13 HD13 -0.14 -0.00 -0.28 -0.04 0.88 0.42 1x3qA4 VAL 14 H -0.31 -0.44 0.08 -0.55 8.24 7.02 1x3qA4 VAL 14 HA 0.05 0.26 0.86 -0.75 4.13 4.54 1x3qA4 VAL 14 HB -0.19 -0.28 -0.70 -0.04 2.12 0.91 1x3qA4 VAL 14 HG13 -0.40 0.00 -0.09 -0.04 0.97 0.44 1x3qA4 VAL 14 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 1x3qA4 GLU 15 H -0.27 -0.34 0.16 -0.55 8.60 7.60 1x3qA4 GLU 15 HA -0.07 0.29 0.83 -0.75 4.29 4.59 1x3qA4 GLU 15 HB2 -0.25 0.15 -0.17 -0.04 2.09 1.78 1x3qA4 GLU 15 HB3 -0.36 -0.12 0.00 -0.04 1.99 1.47 1x3qA4 GLU 15 HG2 0.52 0.11 0.13 -0.04 2.34 3.06 1x3qA4 GLU 15 HG3 0.09 0.06 0.18 -0.04 2.34 2.64 1x3qA4 LYS 16 H 0.18 0.32 0.20 -0.55 8.42 8.57 1x3qA4 LYS 16 HA -0.04 0.39 0.75 -0.75 4.32 4.66 1x3qA4 LYS 16 HB2 -1.14 -0.18 0.08 -0.04 1.87 0.58 1x3qA4 LYS 16 HB3 -0.45 0.03 -0.31 -0.04 1.79 1.02 1x3qA4 LYS 16 HG2 0.28 -0.01 -0.09 -0.04 1.46 1.59 1x3qA4 LYS 16 HG3 0.10 0.02 -0.06 -0.04 1.46 1.47 1x3qA4 LYS 16 HD2 -0.05 0.04 -0.29 -0.04 1.69 1.35 1x3qA4 LYS 16 HD3 0.20 0.01 -0.00 -0.04 1.68 1.84 1x3qA4 LYS 16 HE2 0.11 0.05 -0.04 -0.04 2.99 3.07 1x3qA4 LYS 16 HE3 0.17 -0.15 0.02 -0.04 2.99 2.98 1x3qA4 ARG 17 H -0.45 -0.04 0.12 -0.55 8.46 7.54 1x3qA4 ARG 17 HA -0.14 -0.08 0.43 -0.75 4.34 3.80 1x3qA4 ARG 17 HB2 -0.02 -0.07 -0.19 -0.04 1.90 1.59 1x3qA4 ARG 17 HB3 -0.07 0.24 0.46 -0.04 1.80 2.39 1x3qA4 ARG 17 HG2 -0.07 0.06 -0.11 -0.04 1.67 1.50 1x3qA4 ARG 17 HG3 -0.03 -0.06 0.05 -0.04 1.67 1.59 1x3qA4 ARG 17 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1x3qA4 ARG 17 HD3 0.01 0.04 0.00 -0.04 3.22 3.24 1x3qA4 GLY 18 H -0.16 0.11 0.07 -0.55 8.43 7.91 1x3qA4 GLY 18 HA2 -0.29 0.21 0.59 -0.51 4.01 4.00 1x3qA4 GLY 18 HA3 -0.31 0.10 0.33 -0.51 4.01 3.62 1x3qA4 LYS 19 H -0.15 0.23 0.06 -0.55 8.42 8.01 1x3qA4 LYS 19 HA -0.07 0.12 0.37 -0.75 4.32 3.99 1x3qA4 LYS 19 HB2 -0.07 0.03 0.00 -0.04 1.87 1.80 1x3qA4 LYS 19 HB3 -0.04 -0.07 0.01 -0.04 1.79 1.65 1x3qA4 LYS 19 HG2 -0.05 0.05 0.01 -0.04 1.46 1.44 1x3qA4 LYS 19 HG3 -0.05 0.03 0.04 -0.04 1.46 1.44 1x3qA4 LYS 19 HD2 -0.12 -0.09 0.00 -0.04 1.69 1.45 1x3qA4 LYS 19 HD3 -0.11 0.05 0.07 -0.04 1.68 1.66 1x3qA4 LYS 19 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 1x3qA4 LYS 19 HE3 -0.09 0.03 -0.00 -0.04 2.99 2.88 1x3qA4 GLY 20 H -0.03 0.17 0.14 -0.55 8.43 8.16 1x3qA4 GLY 20 HA2 -0.02 0.10 0.36 -0.51 4.01 3.95 1x3qA4 GLY 20 HA3 -0.02 0.06 0.33 -0.51 4.01 3.88 1x3qA4 LYS 21 H -0.02 0.04 -0.49 -0.55 8.42 7.39 1x3qA4 LYS 21 HA -0.01 0.21 0.87 -0.75 4.32 4.63 1x3qA4 LYS 21 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.91 1x3qA4 LYS 21 HB3 -0.00 0.02 0.17 -0.04 1.79 1.93 1x3qA4 LYS 21 HG2 -0.00 0.09 -0.09 -0.04 1.46 1.41 1x3qA4 LYS 21 HG3 -0.01 -0.09 -0.27 -0.04 1.46 1.05 1x3qA4 LYS 21 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1x3qA4 LYS 21 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1x3qA4 LYS 21 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1x3qA4 LYS 21 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1x3qA4 ASP 22 H -0.03 0.50 -0.33 -0.55 8.40 8.00 1x3qA4 ASP 22 HA -0.02 0.06 0.40 -0.75 4.63 4.31 1x3qA4 ASP 22 HB2 -0.03 0.24 -0.13 -0.04 2.71 2.74 1x3qA4 ASP 22 HB3 -0.06 -0.14 0.05 -0.04 2.70 2.50 1x3qA4 VAL 23 H -0.02 0.11 0.07 -0.55 8.24 7.86 1x3qA4 VAL 23 HA -0.18 0.13 0.53 -0.75 4.13 3.86 1x3qA4 VAL 23 HB 0.08 -0.08 -0.03 -0.04 2.12 2.05 1x3qA4 VAL 23 HG13 -0.06 0.01 0.07 -0.04 0.97 0.95 1x3qA4 VAL 23 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 1x3qA4 GLU 24 H -0.33 0.21 0.09 -0.55 8.60 8.03 1x3qA4 GLU 24 HA 0.20 -0.10 0.36 -0.75 4.29 3.99 1x3qA4 GLU 24 HB2 0.17 -0.14 -0.29 -0.04 2.09 1.79 1x3qA4 GLU 24 HB3 0.05 0.11 -0.05 -0.04 1.99 2.06 1x3qA4 GLU 24 HG2 -0.33 -0.02 -0.57 -0.04 2.34 1.38 1x3qA4 GLU 24 HG3 -0.32 -0.01 -0.33 -0.04 2.34 1.64 1x3qA4 TYR 25 H 0.36 0.19 -0.10 -0.55 8.29 8.19 1x3qA4 TYR 25 HA 0.22 0.41 1.06 -0.75 4.56 5.49 1x3qA4 TYR 25 HB2 -0.03 0.20 0.15 -0.04 3.06 3.34 1x3qA4 TYR 25 HB3 -0.05 0.02 0.00 -0.04 2.98 2.91 1x3qA4 TYR 25 HD2 0.04 -0.06 -0.20 -0.04 7.15 6.89 1x3qA4 TYR 25 HE2 0.05 0.02 -0.43 -0.04 6.85 6.45 1x3qA4 LEU 26 H -0.11 0.37 0.02 -0.55 8.37 8.11 1x3qA4 LEU 26 HA -0.64 -0.18 0.43 -0.75 4.35 3.20 1x3qA4 LEU 26 HB2 -1.04 0.02 0.09 -0.04 1.64 0.66 1x3qA4 LEU 26 HB3 -0.36 0.32 0.52 -0.04 1.64 2.07 1x3qA4 LEU 26 HG 0.10 -0.23 -0.21 -0.04 1.64 1.26 1x3qA4 LEU 26 HD13 0.23 0.11 -0.10 -0.04 0.93 1.13 1x3qA4 LEU 26 HD23 0.09 -0.04 -0.04 -0.04 0.89 0.86 1x3qA4 VAL 27 H -0.61 -0.22 0.16 -0.55 8.24 7.02 1x3qA4 VAL 27 HA -0.14 0.19 0.66 -0.75 4.13 4.08 1x3qA4 VAL 27 HB -0.53 -0.09 0.07 -0.04 2.12 1.52 1x3qA4 VAL 27 HG13 -0.45 0.07 0.04 -0.04 0.97 0.59 1x3qA4 VAL 27 HG23 -2.06 0.11 -0.25 -0.04 0.95 -1.30 1x3qA4 ARG 28 H -0.74 -0.05 -0.08 -0.55 8.46 7.03 1x3qA4 ARG 28 HA 0.04 0.46 0.85 -0.75 4.34 4.93 1x3qA4 ARG 28 HB2 0.01 -0.17 -0.13 -0.04 1.90 1.57 1x3qA4 ARG 28 HB3 -0.05 0.22 -0.25 -0.04 1.80 1.68 1x3qA4 ARG 28 HG2 -0.21 0.12 -0.40 -0.04 1.67 1.14 1x3qA4 ARG 28 HG3 -0.37 -0.43 -0.04 -0.04 1.67 0.79 1x3qA4 ARG 28 HD2 -1.20 0.06 0.05 -0.04 3.22 2.08 1x3qA4 ARG 28 HD3 -0.37 0.09 -0.01 -0.04 3.22 2.90 1x3qA4 TRP 29 H 0.23 -0.15 -0.04 -0.55 7.97 7.47 1x3qA4 TRP 29 HA -0.03 0.08 0.14 -0.75 4.62 4.06 1x3qA4 TRP 29 HB2 -0.02 0.17 -0.07 -0.04 3.23 3.28 1x3qA4 TRP 29 HB3 -0.02 -0.01 -0.22 -0.04 3.23 2.94 1x3qA4 TRP 29 HD1 -0.00 0.11 -0.00 -0.04 7.22 7.28 1x3qA4 TRP 29 HE1 0.00 0.10 -0.02 -0.04 10.20 10.25 1x3qA4 TRP 29 HE3 -0.11 -0.02 -0.73 -0.04 7.59 6.69 1x3qA4 TRP 29 HZ2 -0.03 0.46 -0.08 -0.04 7.44 7.75 1x3qA4 TRP 29 HZ3 -0.25 0.04 -0.34 -0.04 7.13 6.53 1x3qA4 TRP 29 HH2 -0.23 -0.22 -0.17 -0.04 7.19 6.53 1x3qA4 LYS 30 H -0.91 -0.08 -0.12 -0.55 8.42 6.75 1x3qA4 LYS 30 HA -0.21 0.24 0.60 -0.75 4.32 4.19 1x3qA4 LYS 30 HB2 -1.18 -0.08 0.14 -0.04 1.87 0.70 1x3qA4 LYS 30 HB3 -0.44 0.04 0.10 -0.04 1.79 1.45 1x3qA4 LYS 30 HG2 -0.28 0.09 -0.03 -0.04 1.46 1.20 1x3qA4 LYS 30 HG3 -0.61 -0.09 -0.03 -0.04 1.46 0.69 1x3qA4 LYS 30 HD2 -0.59 -0.02 0.02 -0.04 1.69 1.06 1x3qA4 LYS 30 HD3 -0.31 0.02 0.01 -0.04 1.68 1.35 1x3qA4 LYS 30 HE2 -0.15 0.03 -0.02 -0.04 2.99 2.82 1x3qA4 LYS 30 HE3 -0.19 -0.02 -0.01 -0.04 2.99 2.73 1x3qA4 ASP 31 H -0.60 0.02 0.01 -0.55 8.40 7.28 1x3qA4 ASP 31 HA -0.23 0.04 0.37 -0.75 4.63 4.06 1x3qA4 ASP 31 HB2 -0.08 -0.25 -0.19 -0.04 2.71 2.14 1x3qA4 ASP 31 HB3 0.02 0.29 -0.36 -0.04 2.70 2.61 1x3qA4 GLY 32 H -0.10 0.08 0.03 -0.55 8.43 7.90 1x3qA4 GLY 32 HA2 -0.05 0.25 0.62 -0.51 4.01 4.32 1x3qA4 GLY 32 HA3 -0.06 -0.00 0.27 -0.51 4.01 3.70 1x3qA4 GLY 33 H -0.06 0.05 0.17 -0.55 8.43 8.05 1x3qA4 GLY 33 HA2 -0.02 0.21 0.67 -0.51 4.01 4.35 1x3qA4 GLY 33 HA3 -0.03 0.01 0.34 -0.51 4.01 3.82 1x3qA4 ASP 34 H -0.05 -0.04 0.12 -0.55 8.40 7.89 1x3qA4 ASP 34 HA 0.00 0.23 0.80 -0.75 4.63 4.91 1x3qA4 ASP 34 HB2 0.01 0.01 -0.11 -0.04 2.71 2.57 1x3qA4 ASP 34 HB3 -0.00 0.01 -0.02 -0.04 2.70 2.65 1x3qA4 CYS 35 H 0.04 0.16 0.12 -0.55 8.50 8.26 1x3qA4 CYS 35 HA -0.17 0.08 0.49 -0.75 4.58 4.24 1x3qA4 CYS 35 HB2 0.11 0.04 0.07 -0.04 2.97 3.15 1x3qA4 CYS 35 HB3 -1.26 -0.10 0.07 -0.04 2.97 1.64 1x3qA4 GLU 36 H 0.10 0.09 0.13 -0.55 8.60 8.37 1x3qA4 GLU 36 HA 0.16 0.26 0.87 -0.75 4.29 4.83 1x3qA4 GLU 36 HB2 -0.05 -0.05 0.16 -0.04 2.09 2.11 1x3qA4 GLU 36 HB3 -0.04 0.07 0.15 -0.04 1.99 2.12 1x3qA4 GLU 36 HG2 -0.30 -0.06 -0.05 -0.04 2.34 1.89 1x3qA4 GLU 36 HG3 -0.78 -0.15 0.02 -0.04 2.34 1.40 1x3qA4 TRP 37 H 0.35 -0.01 -0.13 -0.55 7.97 7.63 1x3qA4 TRP 37 HA 0.05 0.15 0.30 -0.75 4.62 4.37 1x3qA4 TRP 37 HB2 0.03 0.08 -0.22 -0.04 3.23 3.08 1x3qA4 TRP 37 HB3 -0.00 -0.25 -0.19 -0.04 3.23 2.74 1x3qA4 TRP 37 HD1 -0.15 -0.24 -0.67 -0.04 7.22 6.12 1x3qA4 TRP 37 HE1 -0.21 0.02 -0.76 -0.04 10.20 9.21 1x3qA4 TRP 37 HE3 0.04 0.01 -0.15 -0.04 7.59 7.45 1x3qA4 TRP 37 HZ2 -0.08 0.06 -0.06 -0.04 7.44 7.32 1x3qA4 TRP 37 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.08 1x3qA4 TRP 37 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.17 1x3qA4 VAL 38 H 0.31 -0.09 -0.09 -0.55 8.24 7.82 1x3qA4 VAL 38 HA 0.18 0.24 0.70 -0.75 4.13 4.49 1x3qA4 VAL 38 HB 0.19 -0.11 0.06 -0.04 2.12 2.23 1x3qA4 VAL 38 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.93 1x3qA4 VAL 38 HG23 0.23 0.09 -0.20 -0.04 0.95 1.02 1x3qA4 LYS 39 H 0.18 0.20 0.12 -0.55 8.42 8.37 1x3qA4 LYS 39 HA 0.09 0.23 0.63 -0.75 4.32 4.52 1x3qA4 LYS 39 HB2 0.09 0.24 -0.19 -0.04 1.87 1.97 1x3qA4 LYS 39 HB3 0.18 -0.02 0.02 -0.04 1.79 1.93 1x3qA4 LYS 39 HG2 0.12 -0.39 -0.14 -0.04 1.46 1.01 1x3qA4 LYS 39 HG3 0.07 0.13 0.10 -0.04 1.46 1.72 1x3qA4 LYS 39 HD2 0.10 -0.02 -0.04 -0.04 1.69 1.68 1x3qA4 LYS 39 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 1x3qA4 LYS 39 HE2 0.01 0.04 -0.02 -0.04 2.99 2.99 1x3qA4 LYS 39 HE3 0.03 0.07 0.00 -0.04 2.99 3.06 1x3qA4 GLY 40 H 0.12 0.69 0.33 -0.55 8.43 9.02 1x3qA4 GLY 40 HA2 0.31 0.10 0.55 -0.51 4.01 4.46 1x3qA4 GLY 40 HA3 0.32 0.09 0.15 -0.51 4.01 4.06 1x3qA4 VAL 41 H 0.10 0.23 0.05 -0.55 8.24 8.07 1x3qA4 VAL 41 HA 0.03 -0.02 0.35 -0.75 4.13 3.73 1x3qA4 VAL 41 HB 0.05 0.03 0.12 -0.04 2.12 2.27 1x3qA4 VAL 41 HG13 0.08 0.02 -0.02 -0.04 0.97 1.01 1x3qA4 VAL 41 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 1x3qA4 HIS 42 H 0.16 -0.03 -0.67 -0.55 8.41 7.32 1x3qA4 HIS 42 HA 0.01 0.18 0.64 -0.75 4.63 4.70 1x3qA4 HIS 42 HB2 0.02 0.04 0.02 -0.04 3.26 3.31 1x3qA4 HIS 42 HB3 0.04 -0.08 -0.00 -0.04 3.20 3.12 1x3qA4 HIS 42 HD2 0.01 0.01 0.05 -0.04 6.97 7.00 1x3qA4 HIS 42 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 1x3qA4 VAL 43 H 0.03 0.03 -0.19 -0.55 8.24 7.55 1x3qA4 VAL 43 HA -0.30 0.17 0.71 -0.75 4.13 3.95 1x3qA4 VAL 43 HB 0.08 -0.22 0.38 -0.04 2.12 2.31 1x3qA4 VAL 43 HG13 -0.08 -0.03 0.21 -0.04 0.97 1.03 1x3qA4 VAL 43 HG23 -0.03 -0.04 0.11 -0.04 0.95 0.94 1x3qA4 ALA 44 H -0.11 0.30 -0.80 -0.55 8.40 7.24 1x3qA4 ALA 44 HA -0.10 0.06 0.26 -0.75 4.34 3.81 1x3qA4 ALA 44 HB3 -0.13 0.02 0.04 -0.04 1.41 1.29 1x3qA4 GLU 45 H -0.06 0.36 -0.40 -0.55 8.60 7.95 1x3qA4 GLU 45 HA -0.37 0.02 0.16 -0.75 4.29 3.35 1x3qA4 GLU 45 HB2 0.16 -0.27 -0.28 -0.04 2.09 1.65 1x3qA4 GLU 45 HB3 0.02 0.07 -0.23 -0.04 1.99 1.81 1x3qA4 GLU 45 HG2 0.04 0.08 -0.27 -0.04 2.34 2.15 1x3qA4 GLU 45 HG3 0.19 -0.00 -0.28 -0.04 2.34 2.21 1x3qA4 ASP 46 H -0.07 0.14 -0.19 -0.55 8.40 7.73 1x3qA4 ASP 46 HA -0.04 0.10 0.36 -0.75 4.63 4.30 1x3qA4 ASP 46 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.69 1x3qA4 ASP 46 HB3 -0.04 0.02 -0.03 -0.04 2.70 2.61 1x3qA4 VAL 47 H -0.22 0.27 -0.91 -0.55 8.24 6.83 1x3qA4 VAL 47 HA -0.07 0.20 0.78 -0.75 4.13 4.29 1x3qA4 VAL 47 HB -0.15 0.12 0.20 -0.04 2.12 2.25 1x3qA4 VAL 47 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 1x3qA4 VAL 47 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 1x3qA4 ALA 48 H -0.40 0.69 0.20 -0.55 8.40 8.35 1x3qA4 ALA 48 HA 0.08 0.11 0.46 -0.75 4.34 4.24 1x3qA4 ALA 48 HB3 -0.27 0.03 0.06 -0.04 1.41 1.19 1x3qA4 LYS 49 H -0.32 0.29 -0.54 -0.55 8.42 7.29 1x3qA4 LYS 49 HA 0.56 -0.05 0.32 -0.75 4.32 4.39 1x3qA4 LYS 49 HB2 0.16 -0.02 -0.03 -0.04 1.87 1.95 1x3qA4 LYS 49 HB3 0.13 0.19 0.08 -0.04 1.79 2.14 1x3qA4 LYS 49 HG2 -0.03 0.07 -0.33 -0.04 1.46 1.13 1x3qA4 LYS 49 HG3 0.04 0.04 -0.19 -0.04 1.46 1.31 1x3qA4 LYS 49 HD2 0.02 -0.11 -0.02 -0.04 1.69 1.54 1x3qA4 LYS 49 HD3 0.00 0.10 0.02 -0.04 1.68 1.76 1x3qA4 LYS 49 HE2 0.07 -0.05 -0.08 -0.04 2.99 2.89 1x3qA4 LYS 49 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 1x3qA4 ASP 50 H 0.04 0.31 -0.39 -0.55 8.40 7.81 1x3qA4 ASP 50 HA 0.06 0.07 0.33 -0.75 4.63 4.33 1x3qA4 ASP 50 HB2 0.00 0.16 0.04 -0.04 2.71 2.87 1x3qA4 ASP 50 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 1x3qA4 TYR 51 H 0.20 0.09 -0.65 -0.55 8.29 7.38 1x3qA4 TYR 51 HA -0.00 0.05 0.35 -0.75 4.56 4.20 1x3qA4 TYR 51 HB2 0.03 -0.07 0.16 -0.04 3.06 3.14 1x3qA4 TYR 51 HB3 0.18 0.05 0.13 -0.04 2.98 3.30 1x3qA4 TYR 51 HD2 0.08 -0.02 -0.27 -0.04 7.15 6.89 1x3qA4 TYR 51 HE2 -0.44 -0.05 0.03 -0.04 6.85 6.35 1x3qA4 GLU 52 H 0.41 0.35 -0.14 -0.55 8.60 8.67 1x3qA4 GLU 52 HA 0.44 0.02 0.75 -0.75 4.29 4.74 1x3qA4 GLU 52 HB2 0.43 -0.00 -0.07 -0.04 2.09 2.40 1x3qA4 GLU 52 HB3 0.27 -0.05 0.02 -0.04 1.99 2.18 1x3qA4 GLU 52 HG2 0.26 0.14 -0.19 -0.04 2.34 2.51 1x3qA4 GLU 52 HG3 0.44 0.00 0.08 -0.04 2.34 2.83 1x3qA4 ASP 53 H 0.24 0.13 -0.00 -0.55 8.40 8.22 1x3qA4 ASP 53 HA 0.20 0.05 0.17 -0.75 4.63 4.31 1x3qA4 ASP 53 HB2 0.16 -0.08 0.14 -0.04 2.71 2.89 1x3qA4 ASP 53 HB3 0.11 0.06 -0.02 -0.04 2.70 2.80 1x3qA4 GLY 54 H 0.11 0.03 -1.01 -0.55 8.43 7.01 1x3qA4 GLY 54 HA2 -0.02 0.08 0.63 -0.51 4.01 4.20 1x3qA4 GLY 54 HA3 0.01 0.04 0.22 -0.51 4.01 3.76 1x3qA4 LEU 55 H 0.08 0.11 -0.18 -0.55 8.37 7.83 1x3qA4 LEU 55 HA 0.03 0.05 0.54 -0.75 4.35 4.21 1x3qA4 LEU 55 HB2 0.10 0.04 0.49 -0.04 1.64 2.23 1x3qA4 LEU 55 HB3 0.02 -0.21 0.21 -0.04 1.64 1.62 1x3qA4 LEU 55 HG -0.14 0.13 0.20 -0.04 1.64 1.78 1x3qA4 LEU 55 HD13 -0.44 -0.07 0.13 -0.04 0.93 0.51 1x3qA4 LEU 55 HD23 -0.12 -0.02 0.05 -0.04 0.89 0.75 1x3qA4 GLU 56 H 0.27 0.07 0.17 -0.55 8.60 8.57 1x3qA4 GLU 56 HA 0.17 0.11 0.52 -0.75 4.29 4.33 1x3qA4 GLU 56 HB2 0.38 -0.17 0.20 -0.04 2.09 2.46 1x3qA4 GLU 56 HB3 0.34 -0.00 0.20 -0.04 1.99 2.49 1x3qA4 GLU 56 HG2 0.12 0.02 0.11 -0.04 2.34 2.55 1x3qA4 GLU 56 HG3 0.11 0.04 0.15 -0.04 2.34 2.60 1x3qA4 TYR 57 H 0.23 0.71 -0.53 -0.55 8.29 8.14 1x3qA4 TYR 57 HA 0.07 0.04 0.04 -0.75 4.56 3.96 1x3qA4 TYR 57 HB2 0.05 0.27 -0.01 -0.04 3.06 3.33 1x3qA4 TYR 57 HB3 0.04 -0.02 0.04 -0.04 2.98 3.01 1x3qA4 TYR 57 HD2 0.04 0.01 0.04 -0.04 7.15 7.19 1x3qA4 TYR 57 HE2 0.02 -0.05 0.02 -0.04 6.85 6.80