============================================================================= 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 -22.201 6.950 -4.186 -99.200 -91.000 TYR 7 0.840 -15.773 4.200 1.141 -99.200 -91.000 TYR 25 0.840 -4.340 3.427 -2.588 -99.200 -91.000 TRP 29 1.040 -11.000 -8.510 -1.123 -99.200 -91.000 TRP6 29 1.020 -10.208 -6.822 0.296 -99.200 -91.000 TRP 37 1.040 -5.995 -1.047 3.059 -99.200 -91.000 TRP6 37 1.020 -6.449 -0.758 5.351 -99.200 -91.000 HIS 42 0.900 -0.706 -5.198 -5.450 -99.200 -91.000 TYR 51 0.840 -14.391 4.949 -3.891 -99.200 -91.000 TYR 57 0.840 -10.787 16.754 3.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA8 GLY 1 HA2 0.02 -0.01 0.18 -0.51 4.01 3.70 1x3qA8 GLY 1 HA3 0.04 0.00 0.13 -0.51 4.01 3.67 1x3qA8 SER 2 H 0.05 0.16 0.07 -0.55 8.46 8.19 1x3qA8 SER 2 HA 0.07 -0.02 0.30 -0.75 4.49 4.09 1x3qA8 SER 2 HB2 0.04 -0.04 -0.06 -0.04 3.95 3.85 1x3qA8 SER 2 HB3 0.03 0.24 0.03 -0.04 3.93 4.20 1x3qA8 GLN 3 H 0.11 0.13 -0.17 -0.55 8.47 8.00 1x3qA8 GLN 3 HA 0.40 -0.03 0.52 -0.75 4.36 4.50 1x3qA8 GLN 3 HB2 0.16 0.01 -0.16 -0.04 2.15 2.12 1x3qA8 GLN 3 HB3 0.42 -0.02 -0.19 -0.04 2.02 2.19 1x3qA8 GLN 3 HG2 0.12 -0.02 0.09 -0.04 2.40 2.56 1x3qA8 GLN 3 HG3 0.08 0.20 -0.75 -0.04 2.39 1.88 1x3qA8 GLN 3 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 1x3qA8 GLN 3 HE22 0.07 -0.03 -0.10 -0.04 7.69 7.58 1x3qA8 VAL 4 H 0.15 0.04 -0.01 -0.55 8.24 7.87 1x3qA8 VAL 4 HA 0.08 0.13 0.57 -0.75 4.13 4.15 1x3qA8 VAL 4 HB 0.01 -0.19 0.10 -0.04 2.12 2.00 1x3qA8 VAL 4 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 1x3qA8 VAL 4 HG23 0.07 0.02 -0.27 -0.04 0.95 0.74 1x3qA8 PHE 5 H 0.07 -0.03 0.02 -0.55 8.34 7.85 1x3qA8 PHE 5 HA -0.03 0.16 0.43 -0.75 4.62 4.42 1x3qA8 PHE 5 HB2 -0.18 0.05 0.14 -0.04 3.15 3.12 1x3qA8 PHE 5 HB3 -0.11 -0.13 0.12 -0.04 3.06 2.89 1x3qA8 PHE 5 HD2 -0.03 -0.03 0.06 -0.04 7.28 7.24 1x3qA8 PHE 5 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 1x3qA8 PHE 5 HZ -0.02 0.02 0.02 -0.04 7.32 7.30 1x3qA8 GLU 6 H -0.26 0.05 0.11 -0.55 8.60 7.95 1x3qA8 GLU 6 HA -0.06 0.21 0.42 -0.75 4.29 4.11 1x3qA8 GLU 6 HB2 0.03 -0.14 0.16 -0.04 2.09 2.10 1x3qA8 GLU 6 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 1x3qA8 GLU 6 HG2 -0.18 0.01 0.02 -0.04 2.34 2.15 1x3qA8 GLU 6 HG3 -0.15 0.08 0.01 -0.04 2.34 2.23 1x3qA8 TYR 7 H 0.29 -0.03 -0.02 -0.55 8.29 7.98 1x3qA8 TYR 7 HA 0.24 -0.03 0.26 -0.75 4.56 4.28 1x3qA8 TYR 7 HB2 0.13 0.10 -0.64 -0.04 3.06 2.62 1x3qA8 TYR 7 HB3 0.09 0.11 0.25 -0.04 2.98 3.39 1x3qA8 TYR 7 HD2 0.15 -0.08 0.05 -0.04 7.15 7.24 1x3qA8 TYR 7 HE2 0.10 -0.01 0.15 -0.04 6.85 7.05 1x3qA8 ALA 8 H 0.22 0.05 -0.21 -0.55 8.40 7.91 1x3qA8 ALA 8 HA 0.09 0.25 0.79 -0.75 4.34 4.73 1x3qA8 ALA 8 HB3 0.07 0.04 -0.02 -0.04 1.41 1.46 1x3qA8 GLU 9 H 0.17 0.23 -0.38 -0.55 8.60 8.07 1x3qA8 GLU 9 HA 0.11 0.16 0.31 -0.75 4.29 4.12 1x3qA8 GLU 9 HB2 0.07 -0.50 -0.24 -0.04 2.09 1.38 1x3qA8 GLU 9 HB3 0.02 0.25 0.07 -0.04 1.99 2.29 1x3qA8 GLU 9 HG2 0.11 -0.06 -0.26 -0.04 2.34 2.08 1x3qA8 GLU 9 HG3 -0.02 0.31 -1.02 -0.04 2.34 1.56 1x3qA8 VAL 10 H 0.10 0.10 -0.29 -0.55 8.24 7.59 1x3qA8 VAL 10 HA 0.12 0.04 -0.06 -0.75 4.13 3.48 1x3qA8 VAL 10 HB 0.05 0.02 -0.28 -0.04 2.12 1.88 1x3qA8 VAL 10 HG13 0.06 0.05 -0.16 -0.04 0.97 0.89 1x3qA8 VAL 10 HG23 0.04 0.04 0.06 -0.04 0.95 1.05 1x3qA8 ASP 11 H 0.13 -0.31 -0.47 -0.55 8.40 7.21 1x3qA8 ASP 11 HA 0.10 -0.01 0.32 -0.75 4.63 4.28 1x3qA8 ASP 11 HB2 0.06 0.21 -0.32 -0.04 2.71 2.62 1x3qA8 ASP 11 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.64 1x3qA8 GLU 12 H 0.04 -0.05 -0.24 -0.55 8.60 7.80 1x3qA8 GLU 12 HA -0.06 0.26 0.90 -0.75 4.29 4.64 1x3qA8 GLU 12 HB2 0.02 0.08 -0.01 -0.04 2.09 2.14 1x3qA8 GLU 12 HB3 -0.02 0.01 0.23 -0.04 1.99 2.18 1x3qA8 GLU 12 HG2 -0.03 0.01 0.00 -0.04 2.34 2.28 1x3qA8 GLU 12 HG3 -0.01 0.06 0.00 -0.04 2.34 2.35 1x3qA8 ILE 13 H -0.11 0.22 -0.13 -0.55 8.25 7.67 1x3qA8 ILE 13 HA -0.07 -0.38 0.35 -0.75 4.18 3.33 1x3qA8 ILE 13 HB 0.06 -0.00 -0.17 -0.04 1.89 1.74 1x3qA8 ILE 13 HG12 -0.27 0.19 -0.09 -0.04 1.49 1.27 1x3qA8 ILE 13 HG13 -0.00 0.01 -0.07 -0.04 1.21 1.10 1x3qA8 ILE 13 HG23 0.01 0.00 -0.27 -0.04 0.93 0.63 1x3qA8 ILE 13 HD13 -0.08 0.04 -0.22 -0.04 0.88 0.58 1x3qA8 VAL 14 H -0.04 -0.41 0.08 -0.55 8.24 7.32 1x3qA8 VAL 14 HA 0.13 0.29 0.81 -0.75 4.13 4.61 1x3qA8 VAL 14 HB -0.03 -0.29 -0.33 -0.04 2.12 1.43 1x3qA8 VAL 14 HG13 -0.28 -0.00 -0.17 -0.04 0.97 0.47 1x3qA8 VAL 14 HG23 -0.15 0.04 -0.01 -0.04 0.95 0.79 1x3qA8 GLU 15 H -0.07 -0.27 0.09 -0.55 8.60 7.80 1x3qA8 GLU 15 HA 0.11 0.31 0.87 -0.75 4.29 4.83 1x3qA8 GLU 15 HB2 -0.15 0.18 -0.17 -0.04 2.09 1.91 1x3qA8 GLU 15 HB3 -0.22 -0.14 0.02 -0.04 1.99 1.62 1x3qA8 GLU 15 HG2 0.54 -0.08 -0.11 -0.04 2.34 2.65 1x3qA8 GLU 15 HG3 0.16 0.13 0.11 -0.04 2.34 2.70 1x3qA8 LYS 16 H 0.21 0.37 0.16 -0.55 8.42 8.62 1x3qA8 LYS 16 HA 0.09 0.16 0.65 -0.75 4.32 4.47 1x3qA8 LYS 16 HB2 -0.29 0.04 -0.20 -0.04 1.87 1.38 1x3qA8 LYS 16 HB3 -0.58 0.01 0.13 -0.04 1.79 1.31 1x3qA8 LYS 16 HG2 0.45 0.00 -0.31 -0.04 1.46 1.56 1x3qA8 LYS 16 HG3 0.21 -0.08 -1.01 -0.04 1.46 0.55 1x3qA8 LYS 16 HD2 0.24 -0.05 -0.09 -0.04 1.69 1.76 1x3qA8 LYS 16 HD3 0.29 0.10 -0.13 -0.04 1.68 1.89 1x3qA8 LYS 16 HE2 0.20 -0.03 -0.62 -0.04 2.99 2.50 1x3qA8 LYS 16 HE3 0.43 -0.05 -0.10 -0.04 2.99 3.22 1x3qA8 ARG 17 H -0.39 0.03 0.15 -0.55 8.46 7.70 1x3qA8 ARG 17 HA -0.04 0.06 0.41 -0.75 4.34 4.02 1x3qA8 ARG 17 HB2 -0.01 0.10 0.08 -0.04 1.90 2.02 1x3qA8 ARG 17 HB3 0.03 0.27 0.22 -0.04 1.80 2.27 1x3qA8 ARG 17 HG2 -0.04 -0.20 -0.27 -0.04 1.67 1.12 1x3qA8 ARG 17 HG3 -0.12 0.08 -0.00 -0.04 1.67 1.58 1x3qA8 ARG 17 HD2 0.00 0.07 -0.03 -0.04 3.22 3.22 1x3qA8 ARG 17 HD3 0.05 0.06 -0.05 -0.04 3.22 3.24 1x3qA8 GLY 18 H -0.29 0.01 0.19 -0.55 8.43 7.78 1x3qA8 GLY 18 HA2 -0.28 0.01 0.43 -0.51 4.01 3.67 1x3qA8 GLY 18 HA3 -0.21 -0.07 0.64 -0.51 4.01 3.86 1x3qA8 LYS 19 H -0.10 0.83 0.35 -0.55 8.42 8.94 1x3qA8 LYS 19 HA -0.05 0.27 0.82 -0.75 4.32 4.61 1x3qA8 LYS 19 HB2 -0.05 -0.12 0.17 -0.04 1.87 1.82 1x3qA8 LYS 19 HB3 -0.04 -0.08 0.23 -0.04 1.79 1.86 1x3qA8 LYS 19 HG2 -0.07 0.09 -0.06 -0.04 1.46 1.39 1x3qA8 LYS 19 HG3 -0.10 -0.00 0.00 -0.04 1.46 1.32 1x3qA8 LYS 19 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.59 1x3qA8 LYS 19 HD3 -0.04 0.01 0.03 -0.04 1.68 1.63 1x3qA8 LYS 19 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1x3qA8 LYS 19 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 1x3qA8 GLY 20 H -0.02 0.15 0.16 -0.55 8.43 8.17 1x3qA8 GLY 20 HA2 -0.00 0.20 0.53 -0.51 4.01 4.23 1x3qA8 GLY 20 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 1x3qA8 LYS 21 H -0.02 0.02 -0.10 -0.55 8.42 7.76 1x3qA8 LYS 21 HA -0.00 0.22 0.69 -0.75 4.32 4.48 1x3qA8 LYS 21 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.84 1x3qA8 LYS 21 HB3 -0.01 0.01 0.19 -0.04 1.79 1.94 1x3qA8 LYS 21 HG2 -0.00 0.11 -0.04 -0.04 1.46 1.49 1x3qA8 LYS 21 HG3 -0.01 -0.09 -0.44 -0.04 1.46 0.88 1x3qA8 LYS 21 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1x3qA8 LYS 21 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1x3qA8 LYS 21 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1x3qA8 LYS 21 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1x3qA8 ASP 22 H -0.03 0.20 -0.35 -0.55 8.40 7.67 1x3qA8 ASP 22 HA -0.04 0.07 0.57 -0.75 4.63 4.48 1x3qA8 ASP 22 HB2 -0.07 -0.08 0.09 -0.04 2.71 2.61 1x3qA8 ASP 22 HB3 -0.07 0.05 0.06 -0.04 2.70 2.69 1x3qA8 VAL 23 H -0.03 0.22 0.15 -0.55 8.24 8.02 1x3qA8 VAL 23 HA -0.22 0.13 0.77 -0.75 4.13 4.06 1x3qA8 VAL 23 HB 0.13 -0.09 -0.20 -0.04 2.12 1.93 1x3qA8 VAL 23 HG13 -0.34 0.12 -0.31 -0.04 0.97 0.40 1x3qA8 VAL 23 HG23 0.01 0.06 -0.41 -0.04 0.95 0.58 1x3qA8 GLU 24 H -0.44 0.27 0.13 -0.55 8.60 8.01 1x3qA8 GLU 24 HA 0.28 -0.02 0.19 -0.75 4.29 3.99 1x3qA8 GLU 24 HB2 0.19 -0.13 -0.26 -0.04 2.09 1.85 1x3qA8 GLU 24 HB3 0.00 0.17 -0.10 -0.04 1.99 2.02 1x3qA8 GLU 24 HG2 -0.47 -0.08 -0.34 -0.04 2.34 1.41 1x3qA8 GLU 24 HG3 -0.58 0.00 -0.22 -0.04 2.34 1.50 1x3qA8 TYR 25 H 0.49 0.26 -0.10 -0.55 8.29 8.39 1x3qA8 TYR 25 HA 0.34 0.29 0.99 -0.75 4.56 5.43 1x3qA8 TYR 25 HB2 0.06 0.19 0.17 -0.04 3.06 3.43 1x3qA8 TYR 25 HB3 0.07 0.03 0.02 -0.04 2.98 3.07 1x3qA8 TYR 25 HD2 0.09 -0.09 -0.22 -0.04 7.15 6.89 1x3qA8 TYR 25 HE2 0.05 -0.11 -0.12 -0.04 6.85 6.63 1x3qA8 LEU 26 H 0.19 0.45 0.06 -0.55 8.37 8.52 1x3qA8 LEU 26 HA -0.28 -0.09 0.44 -0.75 4.35 3.66 1x3qA8 LEU 26 HB2 0.02 -0.15 -0.49 -0.04 1.64 0.98 1x3qA8 LEU 26 HB3 -0.34 0.11 0.10 -0.04 1.64 1.47 1x3qA8 LEU 26 HG -0.42 0.15 0.30 -0.04 1.64 1.63 1x3qA8 LEU 26 HD13 -0.29 -0.01 0.04 -0.04 0.93 0.63 1x3qA8 LEU 26 HD23 -2.13 -0.02 -0.02 -0.04 0.89 -1.32 1x3qA8 VAL 27 H -0.03 -0.22 0.23 -0.55 8.24 7.67 1x3qA8 VAL 27 HA 0.01 0.21 0.77 -0.75 4.13 4.37 1x3qA8 VAL 27 HB -0.35 -0.17 0.12 -0.04 2.12 1.67 1x3qA8 VAL 27 HG13 -0.44 0.07 0.06 -0.04 0.97 0.62 1x3qA8 VAL 27 HG23 -1.94 0.05 -0.13 -0.04 0.95 -1.10 1x3qA8 ARG 28 H 0.62 -0.06 -0.03 -0.55 8.46 8.44 1x3qA8 ARG 28 HA 0.05 0.48 0.82 -0.75 4.34 4.94 1x3qA8 ARG 28 HB2 0.18 -0.18 0.07 -0.04 1.90 1.92 1x3qA8 ARG 28 HB3 0.09 0.21 -0.12 -0.04 1.80 1.93 1x3qA8 ARG 28 HG2 0.03 0.18 -0.82 -0.04 1.67 1.02 1x3qA8 ARG 28 HG3 0.06 -0.51 0.02 -0.04 1.67 1.21 1x3qA8 ARG 28 HD2 0.51 0.15 0.01 -0.04 3.22 3.84 1x3qA8 ARG 28 HD3 0.09 -0.08 -0.20 -0.04 3.22 2.99 1x3qA8 TRP 29 H 0.52 -0.14 -0.05 -0.55 7.97 7.75 1x3qA8 TRP 29 HA -0.03 0.13 -0.01 -0.75 4.62 3.96 1x3qA8 TRP 29 HB2 -0.03 0.19 -0.12 -0.04 3.23 3.23 1x3qA8 TRP 29 HB3 -0.03 -0.12 -0.09 -0.04 3.23 2.94 1x3qA8 TRP 29 HD1 -0.02 0.09 -0.09 -0.04 7.22 7.15 1x3qA8 TRP 29 HE1 -0.01 0.09 -0.04 -0.04 10.20 10.19 1x3qA8 TRP 29 HE3 -0.10 -0.39 -0.31 -0.04 7.59 6.75 1x3qA8 TRP 29 HZ2 -0.02 0.33 0.02 -0.04 7.44 7.73 1x3qA8 TRP 29 HZ3 -0.24 -0.27 -0.75 -0.04 7.13 5.82 1x3qA8 TRP 29 HH2 -0.17 0.12 -0.53 -0.04 7.19 6.58 1x3qA8 LYS 30 H -1.97 -0.20 -0.34 -0.55 8.42 5.34 1x3qA8 LYS 30 HA -0.49 0.23 0.90 -0.75 4.32 4.21 1x3qA8 LYS 30 HB2 -1.08 -0.01 -0.05 -0.04 1.87 0.70 1x3qA8 LYS 30 HB3 -1.75 -0.11 0.03 -0.04 1.79 -0.08 1x3qA8 LYS 30 HG2 -0.36 -0.01 -0.06 -0.04 1.46 0.99 1x3qA8 LYS 30 HG3 -0.45 -0.02 -0.28 -0.04 1.46 0.67 1x3qA8 LYS 30 HD2 -0.28 0.08 0.09 -0.04 1.69 1.54 1x3qA8 LYS 30 HD3 -0.23 -0.01 -0.00 -0.04 1.68 1.40 1x3qA8 LYS 30 HE2 -0.12 0.01 -0.01 -0.04 2.99 2.84 1x3qA8 LYS 30 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1x3qA8 ASP 31 H -1.47 -0.23 -0.10 -0.55 8.40 6.06 1x3qA8 ASP 31 HA -0.40 0.03 0.34 -0.75 4.63 3.85 1x3qA8 ASP 31 HB2 -0.48 -0.19 0.04 -0.04 2.71 2.03 1x3qA8 ASP 31 HB3 -0.32 0.05 -0.39 -0.04 2.70 2.00 1x3qA8 GLY 32 H -0.21 0.01 0.12 -0.55 8.43 7.81 1x3qA8 GLY 32 HA2 -0.13 0.12 0.47 -0.51 4.01 3.97 1x3qA8 GLY 32 HA3 -0.13 0.10 0.36 -0.51 4.01 3.83 1x3qA8 GLY 33 H -0.13 0.07 0.20 -0.55 8.43 8.04 1x3qA8 GLY 33 HA2 -0.06 0.23 0.79 -0.51 4.01 4.46 1x3qA8 GLY 33 HA3 -0.07 0.02 0.34 -0.51 4.01 3.78 1x3qA8 ASP 34 H -0.11 -0.01 0.17 -0.55 8.40 7.90 1x3qA8 ASP 34 HA -0.05 0.23 0.82 -0.75 4.63 4.88 1x3qA8 ASP 34 HB2 -0.04 0.02 -0.11 -0.04 2.71 2.55 1x3qA8 ASP 34 HB3 -0.05 0.02 -0.03 -0.04 2.70 2.60 1x3qA8 CYS 35 H -0.00 0.15 0.13 -0.55 8.50 8.23 1x3qA8 CYS 35 HA -0.27 0.05 0.53 -0.75 4.58 4.13 1x3qA8 CYS 35 HB2 0.24 0.04 0.10 -0.04 2.97 3.31 1x3qA8 CYS 35 HB3 -0.04 -0.10 0.07 -0.04 2.97 2.86 1x3qA8 GLU 36 H -0.19 0.09 0.20 -0.55 8.60 8.16 1x3qA8 GLU 36 HA 0.16 0.23 0.75 -0.75 4.29 4.67 1x3qA8 GLU 36 HB2 0.03 -0.11 0.10 -0.04 2.09 2.07 1x3qA8 GLU 36 HB3 0.10 0.06 0.13 -0.04 1.99 2.24 1x3qA8 GLU 36 HG2 -0.35 -0.03 -0.16 -0.04 2.34 1.77 1x3qA8 GLU 36 HG3 -0.47 -0.05 -0.14 -0.04 2.34 1.64 1x3qA8 TRP 37 H 0.40 -0.03 0.03 -0.55 7.97 7.82 1x3qA8 TRP 37 HA 0.14 0.14 0.40 -0.75 4.62 4.55 1x3qA8 TRP 37 HB2 0.06 0.06 -0.13 -0.04 3.23 3.18 1x3qA8 TRP 37 HB3 0.04 -0.25 -0.13 -0.04 3.23 2.85 1x3qA8 TRP 37 HD1 -0.01 -0.28 -0.64 -0.04 7.22 6.25 1x3qA8 TRP 37 HE1 -0.08 0.31 -0.21 -0.04 10.20 10.17 1x3qA8 TRP 37 HE3 0.04 0.01 -0.06 -0.04 7.59 7.55 1x3qA8 TRP 37 HZ2 -0.03 -0.01 -0.16 -0.04 7.44 7.20 1x3qA8 TRP 37 HZ3 0.01 0.04 -0.02 -0.04 7.13 7.12 1x3qA8 TRP 37 HH2 -0.01 0.09 -0.04 -0.04 7.19 7.19 1x3qA8 VAL 38 H 0.33 -0.08 -0.06 -0.55 8.24 7.89 1x3qA8 VAL 38 HA 0.18 0.28 0.85 -0.75 4.13 4.69 1x3qA8 VAL 38 HB 0.23 -0.13 0.17 -0.04 2.12 2.36 1x3qA8 VAL 38 HG13 0.21 0.01 -0.08 -0.04 0.97 1.07 1x3qA8 VAL 38 HG23 0.11 0.06 -0.23 -0.04 0.95 0.85 1x3qA8 LYS 39 H 0.27 0.26 0.20 -0.55 8.42 8.59 1x3qA8 LYS 39 HA 0.01 0.21 0.68 -0.75 4.32 4.47 1x3qA8 LYS 39 HB2 -0.26 0.24 -0.15 -0.04 1.87 1.67 1x3qA8 LYS 39 HB3 -1.01 -0.03 0.01 -0.04 1.79 0.71 1x3qA8 LYS 39 HG2 -0.28 0.12 0.04 -0.04 1.46 1.29 1x3qA8 LYS 39 HG3 -0.12 -0.40 0.06 -0.04 1.46 0.96 1x3qA8 LYS 39 HD2 -0.05 0.04 0.29 -0.04 1.69 1.93 1x3qA8 LYS 39 HD3 -0.09 0.15 0.13 -0.04 1.68 1.83 1x3qA8 LYS 39 HE2 -0.07 0.08 0.07 -0.04 2.99 3.03 1x3qA8 LYS 39 HE3 -0.03 -0.18 0.14 -0.04 2.99 2.87 1x3qA8 GLY 40 H 0.08 0.62 0.39 -0.55 8.43 8.97 1x3qA8 GLY 40 HA2 0.39 0.13 0.62 -0.51 4.01 4.65 1x3qA8 GLY 40 HA3 0.39 0.09 0.04 -0.51 4.01 4.03 1x3qA8 VAL 41 H 0.04 0.16 0.07 -0.55 8.24 7.96 1x3qA8 VAL 41 HA 0.02 0.06 0.39 -0.75 4.13 3.85 1x3qA8 VAL 41 HB -0.00 0.03 0.13 -0.04 2.12 2.23 1x3qA8 VAL 41 HG13 -0.07 -0.03 0.00 -0.04 0.97 0.83 1x3qA8 VAL 41 HG23 0.00 0.03 0.03 -0.04 0.95 0.98 1x3qA8 HIS 42 H 0.11 0.01 -0.43 -0.55 8.41 7.56 1x3qA8 HIS 42 HA -0.02 0.26 0.87 -0.75 4.63 4.99 1x3qA8 HIS 42 HB2 -0.01 0.07 0.10 -0.04 3.26 3.38 1x3qA8 HIS 42 HB3 -0.00 -0.00 -0.01 -0.04 3.20 3.14 1x3qA8 HIS 42 HD2 -0.00 0.05 -0.02 -0.04 6.97 6.95 1x3qA8 HIS 42 HE1 0.01 -0.18 0.08 -0.04 7.75 7.61 1x3qA8 VAL 43 H 0.27 -0.00 -0.41 -0.55 8.24 7.55 1x3qA8 VAL 43 HA -0.09 0.24 0.85 -0.75 4.13 4.38 1x3qA8 VAL 43 HB 0.17 -0.08 0.33 -0.04 2.12 2.49 1x3qA8 VAL 43 HG13 -0.04 -0.02 0.22 -0.04 0.97 1.09 1x3qA8 VAL 43 HG23 -0.09 -0.01 0.04 -0.04 0.95 0.84 1x3qA8 ALA 44 H -0.03 0.18 -0.63 -0.55 8.40 7.37 1x3qA8 ALA 44 HA -0.09 0.04 0.30 -0.75 4.34 3.83 1x3qA8 ALA 44 HB3 -0.10 0.03 0.02 -0.04 1.41 1.32 1x3qA8 GLU 45 H -0.14 0.35 -0.00 -0.55 8.60 8.26 1x3qA8 GLU 45 HA -1.39 -0.01 0.26 -0.75 4.29 2.41 1x3qA8 GLU 45 HB2 0.18 -0.29 -0.32 -0.04 2.09 1.62 1x3qA8 GLU 45 HB3 -0.03 0.06 -0.13 -0.04 1.99 1.85 1x3qA8 GLU 45 HG2 0.03 0.06 -0.27 -0.04 2.34 2.12 1x3qA8 GLU 45 HG3 0.32 -0.01 -0.32 -0.04 2.34 2.28 1x3qA8 ASP 46 H -0.13 0.15 -0.12 -0.55 8.40 7.76 1x3qA8 ASP 46 HA -0.01 0.11 0.39 -0.75 4.63 4.37 1x3qA8 ASP 46 HB2 -0.01 0.07 0.10 -0.04 2.71 2.84 1x3qA8 ASP 46 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1x3qA8 VAL 47 H -0.24 0.21 -0.94 -0.55 8.24 6.72 1x3qA8 VAL 47 HA -0.03 0.19 0.73 -0.75 4.13 4.26 1x3qA8 VAL 47 HB -0.12 0.18 0.13 -0.04 2.12 2.27 1x3qA8 VAL 47 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 1x3qA8 VAL 47 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.72 1x3qA8 ALA 48 H -0.28 0.50 0.13 -0.55 8.40 8.21 1x3qA8 ALA 48 HA 0.12 0.13 0.52 -0.75 4.34 4.36 1x3qA8 ALA 48 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1x3qA8 LYS 49 H 0.17 0.32 -0.23 -0.55 8.42 8.13 1x3qA8 LYS 49 HA 0.38 0.02 0.25 -0.75 4.32 4.21 1x3qA8 LYS 49 HB2 0.21 0.05 -0.06 -0.04 1.87 2.03 1x3qA8 LYS 49 HB3 0.46 0.08 0.02 -0.04 1.79 2.31 1x3qA8 LYS 49 HG2 0.09 0.00 -0.23 -0.04 1.46 1.28 1x3qA8 LYS 49 HG3 0.11 0.06 -0.21 -0.04 1.46 1.39 1x3qA8 LYS 49 HD2 0.11 -0.08 -0.06 -0.04 1.69 1.62 1x3qA8 LYS 49 HD3 0.05 0.08 0.00 -0.04 1.68 1.77 1x3qA8 LYS 49 HE2 0.06 0.01 -0.06 -0.04 2.99 2.97 1x3qA8 LYS 49 HE3 0.08 0.02 -0.12 -0.04 2.99 2.93 1x3qA8 ASP 50 H 0.12 0.21 -0.44 -0.55 8.40 7.74 1x3qA8 ASP 50 HA 0.07 0.05 0.23 -0.75 4.63 4.23 1x3qA8 ASP 50 HB2 0.04 0.02 0.02 -0.04 2.71 2.74 1x3qA8 ASP 50 HB3 0.05 0.13 -0.03 -0.04 2.70 2.81 1x3qA8 TYR 51 H 0.24 0.19 -0.67 -0.55 8.29 7.50 1x3qA8 TYR 51 HA -0.01 0.03 0.36 -0.75 4.56 4.18 1x3qA8 TYR 51 HB2 0.05 -0.04 0.13 -0.04 3.06 3.17 1x3qA8 TYR 51 HB3 0.14 0.11 0.16 -0.04 2.98 3.34 1x3qA8 TYR 51 HD2 0.04 0.00 -0.27 -0.04 7.15 6.87 1x3qA8 TYR 51 HE2 -0.39 -0.04 0.03 -0.04 6.85 6.40 1x3qA8 GLU 52 H 0.37 0.32 -0.09 -0.55 8.60 8.65 1x3qA8 GLU 52 HA 0.35 -0.00 0.61 -0.75 4.29 4.49 1x3qA8 GLU 52 HB2 0.45 -0.03 0.07 -0.04 2.09 2.54 1x3qA8 GLU 52 HB3 0.27 -0.00 0.24 -0.04 1.99 2.45 1x3qA8 GLU 52 HG2 0.25 0.16 -0.23 -0.04 2.34 2.48 1x3qA8 GLU 52 HG3 0.45 0.03 0.10 -0.04 2.34 2.88 1x3qA8 ASP 53 H 0.20 0.22 0.09 -0.55 8.40 8.36 1x3qA8 ASP 53 HA 0.19 0.10 0.17 -0.75 4.63 4.34 1x3qA8 ASP 53 HB2 0.14 -0.03 0.08 -0.04 2.71 2.85 1x3qA8 ASP 53 HB3 0.13 0.10 -0.09 -0.04 2.70 2.79 1x3qA8 GLY 54 H 0.08 0.12 -0.97 -0.55 8.43 7.13 1x3qA8 GLY 54 HA2 -0.04 -0.01 0.50 -0.51 4.01 3.95 1x3qA8 GLY 54 HA3 -0.03 0.10 0.27 -0.51 4.01 3.84 1x3qA8 LEU 55 H -0.02 0.35 -0.04 -0.55 8.37 8.11 1x3qA8 LEU 55 HA -0.05 0.01 0.57 -0.75 4.35 4.12 1x3qA8 LEU 55 HB2 -0.14 0.01 0.43 -0.04 1.64 1.90 1x3qA8 LEU 55 HB3 -0.14 -0.24 0.16 -0.04 1.64 1.39 1x3qA8 LEU 55 HG -0.36 0.23 0.25 -0.04 1.64 1.72 1x3qA8 LEU 55 HD13 -0.80 -0.07 0.09 -0.04 0.93 0.11 1x3qA8 LEU 55 HD23 -0.25 -0.02 0.05 -0.04 0.89 0.63 1x3qA8 GLU 56 H 0.12 0.16 0.15 -0.55 8.60 8.48 1x3qA8 GLU 56 HA 0.14 0.01 0.42 -0.75 4.29 4.10 1x3qA8 GLU 56 HB2 0.36 -0.14 0.07 -0.04 2.09 2.34 1x3qA8 GLU 56 HB3 0.29 -0.05 0.09 -0.04 1.99 2.28 1x3qA8 GLU 56 HG2 0.20 0.19 -0.05 -0.04 2.34 2.64 1x3qA8 GLU 56 HG3 0.14 0.07 0.05 -0.04 2.34 2.56 1x3qA8 TYR 57 H 0.20 0.64 -0.47 -0.55 8.29 8.11 1x3qA8 TYR 57 HA 0.05 0.16 0.15 -0.75 4.56 4.17 1x3qA8 TYR 57 HB2 0.02 0.26 0.04 -0.04 3.06 3.34 1x3qA8 TYR 57 HB3 0.03 -0.07 0.07 -0.04 2.98 2.97 1x3qA8 TYR 57 HD2 0.03 0.06 0.06 -0.04 7.15 7.25 1x3qA8 TYR 57 HE2 0.02 -0.05 0.01 -0.04 6.85 6.79