============================================================================= 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 -20.490 4.315 -3.848 -99.200 -91.000 TYR 7 0.840 -16.477 4.007 1.224 -99.200 -91.000 TYR 25 0.840 -4.789 3.754 -2.487 -99.200 -91.000 TRP 29 1.040 -10.639 -7.504 -0.948 -99.200 -91.000 TRP6 29 1.020 -10.411 -6.138 0.968 -99.200 -91.000 TRP 37 1.040 -5.400 -0.487 3.380 -99.200 -91.000 TRP6 37 1.020 -6.104 -0.384 5.631 -99.200 -91.000 HIS 42 0.900 -1.681 -5.364 -6.950 -99.200 -91.000 TYR 51 0.840 -14.366 6.857 -4.897 -99.200 -91.000 TYR 57 0.840 -9.373 13.833 6.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA18 GLY 1 HA2 0.01 -0.01 0.13 -0.51 4.01 3.63 1x3qA18 GLY 1 HA3 0.01 -0.04 0.21 -0.51 4.01 3.68 1x3qA18 SER 2 H 0.02 0.23 0.01 -0.55 8.46 8.17 1x3qA18 SER 2 HA 0.03 0.05 0.39 -0.75 4.49 4.21 1x3qA18 SER 2 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 1x3qA18 SER 2 HB3 0.02 0.23 0.04 -0.04 3.93 4.18 1x3qA18 GLN 3 H 0.04 0.12 0.11 -0.55 8.47 8.19 1x3qA18 GLN 3 HA 0.14 0.03 0.51 -0.75 4.36 4.29 1x3qA18 GLN 3 HB2 0.07 0.02 0.07 -0.04 2.15 2.26 1x3qA18 GLN 3 HB3 0.19 0.08 -0.04 -0.04 2.02 2.20 1x3qA18 GLN 3 HG2 0.05 -0.05 0.06 -0.04 2.40 2.42 1x3qA18 GLN 3 HG3 0.07 0.02 0.02 -0.04 2.39 2.46 1x3qA18 GLN 3 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1x3qA18 GLN 3 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1x3qA18 VAL 4 H 0.10 0.06 0.08 -0.55 8.24 7.93 1x3qA18 VAL 4 HA -0.01 0.17 0.63 -0.75 4.13 4.17 1x3qA18 VAL 4 HB -0.10 -0.19 0.20 -0.04 2.12 1.98 1x3qA18 VAL 4 HG13 -0.06 -0.01 -0.02 -0.04 0.97 0.84 1x3qA18 VAL 4 HG23 -0.01 0.05 -0.01 -0.04 0.95 0.95 1x3qA18 PHE 5 H -0.25 0.05 0.13 -0.55 8.34 7.72 1x3qA18 PHE 5 HA -0.18 0.08 0.43 -0.75 4.62 4.20 1x3qA18 PHE 5 HB2 -0.34 0.07 0.17 -0.04 3.15 3.00 1x3qA18 PHE 5 HB3 -0.86 -0.01 0.07 -0.04 3.06 2.22 1x3qA18 PHE 5 HD2 -0.06 0.04 0.05 -0.04 7.28 7.26 1x3qA18 PHE 5 HE2 0.01 0.03 -0.01 -0.04 7.38 7.38 1x3qA18 PHE 5 HZ 0.01 0.05 0.00 -0.04 7.32 7.34 1x3qA18 GLU 6 H -0.88 0.12 0.17 -0.55 8.60 7.46 1x3qA18 GLU 6 HA -0.17 0.17 0.30 -0.75 4.29 3.84 1x3qA18 GLU 6 HB2 -0.20 0.06 0.06 -0.04 2.09 1.98 1x3qA18 GLU 6 HB3 -0.38 0.03 0.15 -0.04 1.99 1.75 1x3qA18 GLU 6 HG2 -1.29 -0.09 0.06 -0.04 2.34 0.99 1x3qA18 GLU 6 HG3 -0.34 -0.15 -0.23 -0.04 2.34 1.58 1x3qA18 TYR 7 H -0.53 -0.07 -0.54 -0.55 8.29 6.59 1x3qA18 TYR 7 HA 0.22 -0.05 0.20 -0.75 4.56 4.18 1x3qA18 TYR 7 HB2 0.03 0.32 -0.31 -0.04 3.06 3.06 1x3qA18 TYR 7 HB3 0.07 -0.06 0.29 -0.04 2.98 3.24 1x3qA18 TYR 7 HD2 0.14 -0.03 0.01 -0.04 7.15 7.23 1x3qA18 TYR 7 HE2 0.13 -0.03 0.14 -0.04 6.85 7.05 1x3qA18 ALA 8 H -0.01 0.07 -0.22 -0.55 8.40 7.69 1x3qA18 ALA 8 HA 0.11 0.26 0.85 -0.75 4.34 4.80 1x3qA18 ALA 8 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1x3qA18 GLU 9 H 0.20 0.17 -0.36 -0.55 8.60 8.06 1x3qA18 GLU 9 HA 0.15 0.24 0.56 -0.75 4.29 4.50 1x3qA18 GLU 9 HB2 0.09 -0.48 -0.16 -0.04 2.09 1.51 1x3qA18 GLU 9 HB3 0.15 0.16 0.03 -0.04 1.99 2.29 1x3qA18 GLU 9 HG2 0.34 -0.13 -0.18 -0.04 2.34 2.33 1x3qA18 GLU 9 HG3 0.19 -0.22 -0.41 -0.04 2.34 1.86 1x3qA18 VAL 10 H 0.16 0.07 -0.22 -0.55 8.24 7.70 1x3qA18 VAL 10 HA 0.24 0.21 -0.61 -0.75 4.13 3.22 1x3qA18 VAL 10 HB 0.12 0.03 -0.23 -0.04 2.12 2.00 1x3qA18 VAL 10 HG13 0.09 0.04 -0.15 -0.04 0.97 0.91 1x3qA18 VAL 10 HG23 0.14 0.06 0.12 -0.04 0.95 1.23 1x3qA18 ASP 11 H 0.10 -0.18 -0.35 -0.55 8.40 7.42 1x3qA18 ASP 11 HA 0.04 -0.05 0.31 -0.75 4.63 4.18 1x3qA18 ASP 11 HB2 0.12 0.30 0.50 -0.04 2.71 3.59 1x3qA18 ASP 11 HB3 0.06 0.10 -0.24 -0.04 2.70 2.58 1x3qA18 GLU 12 H 0.03 0.05 -0.32 -0.55 8.60 7.81 1x3qA18 GLU 12 HA -0.08 0.26 0.79 -0.75 4.29 4.51 1x3qA18 GLU 12 HB2 -0.02 0.08 -0.02 -0.04 2.09 2.09 1x3qA18 GLU 12 HB3 0.02 -0.08 0.12 -0.04 1.99 2.01 1x3qA18 GLU 12 HG2 -0.13 0.05 0.16 -0.04 2.34 2.38 1x3qA18 GLU 12 HG3 -0.12 0.03 0.03 -0.04 2.34 2.23 1x3qA18 ILE 13 H -0.17 0.23 -0.36 -0.55 8.25 7.41 1x3qA18 ILE 13 HA -0.19 -0.42 0.33 -0.75 4.18 3.14 1x3qA18 ILE 13 HB 0.01 0.06 -0.12 -0.04 1.89 1.80 1x3qA18 ILE 13 HG12 -0.08 0.04 -0.10 -0.04 1.49 1.32 1x3qA18 ILE 13 HG13 -0.10 0.05 -0.68 -0.04 1.21 0.44 1x3qA18 ILE 13 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.71 1x3qA18 ILE 13 HD13 0.02 0.02 -0.04 -0.04 0.88 0.84 1x3qA18 VAL 14 H -0.11 -0.55 0.05 -0.55 8.24 7.09 1x3qA18 VAL 14 HA 0.25 0.26 0.79 -0.75 4.13 4.67 1x3qA18 VAL 14 HB -0.02 -0.30 -0.73 -0.04 2.12 1.03 1x3qA18 VAL 14 HG13 -0.47 0.03 -0.07 -0.04 0.97 0.42 1x3qA18 VAL 14 HG23 0.24 0.03 -0.03 -0.04 0.95 1.15 1x3qA18 GLU 15 H -0.20 -0.42 0.12 -0.55 8.60 7.54 1x3qA18 GLU 15 HA -0.26 0.38 0.98 -0.75 4.29 4.64 1x3qA18 GLU 15 HB2 -0.36 -0.04 0.02 -0.04 2.09 1.66 1x3qA18 GLU 15 HB3 -0.77 0.00 0.13 -0.04 1.99 1.31 1x3qA18 GLU 15 HG2 -0.40 0.03 0.19 -0.04 2.34 2.12 1x3qA18 GLU 15 HG3 -0.34 0.12 0.08 -0.04 2.34 2.16 1x3qA18 LYS 16 H -0.65 0.36 0.22 -0.55 8.42 7.80 1x3qA18 LYS 16 HA -0.86 0.26 0.50 -0.75 4.32 3.47 1x3qA18 LYS 16 HB2 -0.70 -0.21 0.17 -0.04 1.87 1.08 1x3qA18 LYS 16 HB3 -0.18 0.20 0.29 -0.04 1.79 2.06 1x3qA18 LYS 16 HG2 0.15 -0.03 -0.20 -0.04 1.46 1.33 1x3qA18 LYS 16 HG3 -0.08 -0.07 -0.69 -0.04 1.46 0.58 1x3qA18 LYS 16 HD2 -0.13 0.04 -0.45 -0.04 1.69 1.10 1x3qA18 LYS 16 HD3 0.02 -0.05 -0.12 -0.04 1.68 1.49 1x3qA18 LYS 16 HE2 -0.30 -0.10 -0.01 -0.04 2.99 2.54 1x3qA18 LYS 16 HE3 -0.13 0.05 -0.19 -0.04 2.99 2.68 1x3qA18 ARG 17 H -0.60 0.02 0.13 -0.55 8.46 7.46 1x3qA18 ARG 17 HA -0.08 -0.08 0.43 -0.75 4.34 3.86 1x3qA18 ARG 17 HB2 -0.09 -0.08 -0.24 -0.04 1.90 1.45 1x3qA18 ARG 17 HB3 -0.14 0.25 0.34 -0.04 1.80 2.21 1x3qA18 ARG 17 HG2 0.01 -0.07 0.07 -0.04 1.67 1.63 1x3qA18 ARG 17 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 1x3qA18 ARG 17 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.07 1x3qA18 ARG 17 HD3 0.02 0.09 -0.31 -0.04 3.22 2.98 1x3qA18 GLY 18 H 0.04 0.13 0.11 -0.55 8.43 8.16 1x3qA18 GLY 18 HA2 0.18 0.16 0.54 -0.51 4.01 4.39 1x3qA18 GLY 18 HA3 0.19 -0.02 0.41 -0.51 4.01 4.08 1x3qA18 LYS 19 H 0.08 0.11 0.18 -0.55 8.42 8.23 1x3qA18 LYS 19 HA 0.04 0.04 0.37 -0.75 4.32 4.03 1x3qA18 LYS 19 HB2 0.03 0.04 0.13 -0.04 1.87 2.03 1x3qA18 LYS 19 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 1x3qA18 LYS 19 HG2 0.02 -0.25 -0.02 -0.04 1.46 1.17 1x3qA18 LYS 19 HG3 0.02 0.05 0.09 -0.04 1.46 1.58 1x3qA18 LYS 19 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1x3qA18 LYS 19 HD3 0.01 0.03 -0.11 -0.04 1.68 1.57 1x3qA18 LYS 19 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1x3qA18 LYS 19 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1x3qA18 GLY 20 H 0.03 0.14 0.17 -0.55 8.43 8.21 1x3qA18 GLY 20 HA2 0.03 0.12 0.40 -0.51 4.01 4.05 1x3qA18 GLY 20 HA3 0.03 0.04 0.35 -0.51 4.01 3.91 1x3qA18 LYS 21 H 0.03 0.04 -0.36 -0.55 8.42 7.57 1x3qA18 LYS 21 HA 0.03 0.23 0.84 -0.75 4.32 4.68 1x3qA18 LYS 21 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.79 1x3qA18 LYS 21 HB3 0.02 -0.00 0.15 -0.04 1.79 1.92 1x3qA18 LYS 21 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 1x3qA18 LYS 21 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 1x3qA18 LYS 21 HD2 0.03 -0.02 0.12 -0.04 1.69 1.77 1x3qA18 LYS 21 HD3 0.03 0.00 -0.08 -0.04 1.68 1.60 1x3qA18 LYS 21 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1x3qA18 LYS 21 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1x3qA18 ASP 22 H 0.05 0.54 -0.49 -0.55 8.40 7.96 1x3qA18 ASP 22 HA 0.06 -0.06 0.40 -0.75 4.63 4.27 1x3qA18 ASP 22 HB2 0.03 0.30 0.08 -0.04 2.71 3.08 1x3qA18 ASP 22 HB3 0.03 -0.11 -0.06 -0.04 2.70 2.53 1x3qA18 VAL 23 H 0.10 0.09 0.10 -0.55 8.24 7.98 1x3qA18 VAL 23 HA 0.08 0.18 0.68 -0.75 4.13 4.32 1x3qA18 VAL 23 HB 0.28 -0.09 -0.12 -0.04 2.12 2.15 1x3qA18 VAL 23 HG13 -0.09 0.02 0.06 -0.04 0.97 0.92 1x3qA18 VAL 23 HG23 0.11 0.05 -0.11 -0.04 0.95 0.96 1x3qA18 GLU 24 H -0.19 0.23 -0.00 -0.55 8.60 8.10 1x3qA18 GLU 24 HA 0.27 -0.02 -0.37 -0.75 4.29 3.42 1x3qA18 GLU 24 HB2 0.34 0.07 -0.73 -0.04 2.09 1.73 1x3qA18 GLU 24 HB3 0.15 -0.18 -0.52 -0.04 1.99 1.39 1x3qA18 GLU 24 HG2 0.12 -0.07 -1.03 -0.04 2.34 1.32 1x3qA18 GLU 24 HG3 0.50 0.05 -0.40 -0.04 2.34 2.45 1x3qA18 TYR 25 H 0.29 0.66 0.13 -0.55 8.29 8.82 1x3qA18 TYR 25 HA -0.09 0.12 0.84 -0.75 4.56 4.68 1x3qA18 TYR 25 HB2 -0.07 0.28 0.25 -0.04 3.06 3.48 1x3qA18 TYR 25 HB3 -0.09 0.03 0.10 -0.04 2.98 2.98 1x3qA18 TYR 25 HD2 -0.01 0.05 -0.14 -0.04 7.15 7.00 1x3qA18 TYR 25 HE2 0.01 -0.13 -0.08 -0.04 6.85 6.61 1x3qA18 LEU 26 H -0.10 0.17 -0.11 -0.55 8.37 7.78 1x3qA18 LEU 26 HA -0.42 -0.19 0.45 -0.75 4.35 3.45 1x3qA18 LEU 26 HB2 -1.26 -0.11 0.17 -0.04 1.64 0.40 1x3qA18 LEU 26 HB3 -0.37 0.40 0.62 -0.04 1.64 2.25 1x3qA18 LEU 26 HG 0.01 -0.25 -0.04 -0.04 1.64 1.32 1x3qA18 LEU 26 HD13 -0.11 0.08 0.12 -0.04 0.93 0.98 1x3qA18 LEU 26 HD23 -0.04 0.06 0.14 -0.04 0.89 1.01 1x3qA18 VAL 27 H -0.26 -0.22 0.16 -0.55 8.24 7.37 1x3qA18 VAL 27 HA 0.48 0.21 0.85 -0.75 4.13 4.90 1x3qA18 VAL 27 HB -0.16 -0.12 0.15 -0.04 2.12 1.95 1x3qA18 VAL 27 HG13 0.10 0.06 0.11 -0.04 0.97 1.20 1x3qA18 VAL 27 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 1x3qA18 ARG 28 H -0.31 -0.01 -0.18 -0.55 8.46 7.41 1x3qA18 ARG 28 HA 0.23 0.47 0.90 -0.75 4.34 5.18 1x3qA18 ARG 28 HB2 0.15 -0.20 -0.14 -0.04 1.90 1.67 1x3qA18 ARG 28 HB3 0.13 0.22 -0.21 -0.04 1.80 1.90 1x3qA18 ARG 28 HG2 -0.04 0.09 -0.63 -0.04 1.67 1.06 1x3qA18 ARG 28 HG3 -0.13 -0.43 -0.10 -0.04 1.67 0.96 1x3qA18 ARG 28 HD2 -0.76 -0.01 -0.01 -0.04 3.22 2.41 1x3qA18 ARG 28 HD3 -0.15 0.08 -0.06 -0.04 3.22 3.05 1x3qA18 TRP 29 H 0.49 -0.09 -0.08 -0.55 7.97 7.74 1x3qA18 TRP 29 HA 0.04 0.08 0.10 -0.75 4.62 4.09 1x3qA18 TRP 29 HB2 0.04 0.18 -0.07 -0.04 3.23 3.34 1x3qA18 TRP 29 HB3 0.05 -0.01 -0.20 -0.04 3.23 3.03 1x3qA18 TRP 29 HD1 0.04 0.11 0.01 -0.04 7.22 7.34 1x3qA18 TRP 29 HE1 0.06 0.10 0.01 -0.04 10.20 10.33 1x3qA18 TRP 29 HE3 0.06 -0.15 -0.61 -0.04 7.59 6.85 1x3qA18 TRP 29 HZ2 0.08 0.38 -0.26 -0.04 7.44 7.60 1x3qA18 TRP 29 HZ3 0.10 -0.02 -0.20 -0.04 7.13 6.97 1x3qA18 TRP 29 HH2 0.17 -0.31 -0.02 -0.04 7.19 6.99 1x3qA18 LYS 30 H -0.95 -0.05 -0.11 -0.55 8.42 6.75 1x3qA18 LYS 30 HA -0.17 0.24 0.65 -0.75 4.32 4.29 1x3qA18 LYS 30 HB2 -1.13 -0.15 0.16 -0.04 1.87 0.70 1x3qA18 LYS 30 HB3 -0.40 0.11 0.08 -0.04 1.79 1.53 1x3qA18 LYS 30 HG2 -0.35 -0.06 -0.08 -0.04 1.46 0.93 1x3qA18 LYS 30 HG3 -0.46 0.00 0.01 -0.04 1.46 0.97 1x3qA18 LYS 30 HD2 -0.13 0.00 -0.02 -0.04 1.69 1.50 1x3qA18 LYS 30 HD3 -0.18 0.00 0.00 -0.04 1.68 1.46 1x3qA18 LYS 30 HE2 -0.08 -0.00 -0.00 -0.04 2.99 2.87 1x3qA18 LYS 30 HE3 -0.14 0.06 0.04 -0.04 2.99 2.91 1x3qA18 ASP 31 H -0.84 -0.01 0.02 -0.55 8.40 7.03 1x3qA18 ASP 31 HA -0.15 0.31 0.35 -0.75 4.63 4.39 1x3qA18 ASP 31 HB2 0.18 -0.03 0.10 -0.04 2.71 2.92 1x3qA18 ASP 31 HB3 0.27 -0.19 -0.02 -0.04 2.70 2.72 1x3qA18 GLY 32 H 0.07 0.09 -0.01 -0.55 8.43 8.03 1x3qA18 GLY 32 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 1x3qA18 GLY 32 HA3 0.01 0.22 0.59 -0.51 4.01 4.31 1x3qA18 GLY 33 H -0.03 0.45 -0.57 -0.55 8.43 7.73 1x3qA18 GLY 33 HA2 -0.01 0.18 0.70 -0.51 4.01 4.37 1x3qA18 GLY 33 HA3 -0.03 0.00 0.25 -0.51 4.01 3.72 1x3qA18 ASP 34 H -0.04 0.08 -0.09 -0.55 8.40 7.81 1x3qA18 ASP 34 HA 0.01 0.22 0.72 -0.75 4.63 4.83 1x3qA18 ASP 34 HB2 -0.03 0.06 -0.13 -0.04 2.71 2.57 1x3qA18 ASP 34 HB3 -0.05 -0.04 -0.08 -0.04 2.70 2.49 1x3qA18 CYS 35 H 0.05 0.19 0.11 -0.55 8.50 8.30 1x3qA18 CYS 35 HA 0.26 0.03 0.66 -0.75 4.58 4.78 1x3qA18 CYS 35 HB2 0.09 0.05 0.11 -0.04 2.97 3.17 1x3qA18 CYS 35 HB3 0.53 -0.04 0.07 -0.04 2.97 3.48 1x3qA18 GLU 36 H 0.56 0.04 0.22 -0.55 8.60 8.87 1x3qA18 GLU 36 HA 0.03 0.25 0.70 -0.75 4.29 4.51 1x3qA18 GLU 36 HB2 0.28 -0.03 0.08 -0.04 2.09 2.38 1x3qA18 GLU 36 HB3 -0.02 0.08 0.05 -0.04 1.99 2.05 1x3qA18 GLU 36 HG2 -0.12 0.14 -0.58 -0.04 2.34 1.73 1x3qA18 GLU 36 HG3 -0.58 -0.09 0.00 -0.04 2.34 1.62 1x3qA18 TRP 37 H 0.67 -0.07 0.10 -0.55 7.97 8.12 1x3qA18 TRP 37 HA -0.03 0.13 0.53 -0.75 4.62 4.50 1x3qA18 TRP 37 HB2 -0.15 -0.21 -0.23 -0.04 3.23 2.60 1x3qA18 TRP 37 HB3 -0.04 -0.07 -0.28 -0.04 3.23 2.80 1x3qA18 TRP 37 HD1 -0.14 -0.20 -0.73 -0.04 7.22 6.11 1x3qA18 TRP 37 HE1 -0.12 -0.00 -0.26 -0.04 10.20 9.78 1x3qA18 TRP 37 HE3 0.08 -0.16 0.05 -0.04 7.59 7.53 1x3qA18 TRP 37 HZ2 -0.05 0.09 0.02 -0.04 7.44 7.46 1x3qA18 TRP 37 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.11 1x3qA18 TRP 37 HH2 -0.02 0.04 -0.00 -0.04 7.19 7.17 1x3qA18 VAL 38 H 0.14 0.21 0.24 -0.55 8.24 8.28 1x3qA18 VAL 38 HA -0.09 0.15 0.84 -0.75 4.13 4.28 1x3qA18 VAL 38 HB 0.05 -0.07 0.02 -0.04 2.12 2.08 1x3qA18 VAL 38 HG13 -0.01 0.06 -0.20 -0.04 0.97 0.78 1x3qA18 VAL 38 HG23 0.17 0.00 0.04 -0.04 0.95 1.12 1x3qA18 LYS 39 H 0.05 0.14 0.07 -0.55 8.42 8.13 1x3qA18 LYS 39 HA 0.12 0.02 0.47 -0.75 4.32 4.17 1x3qA18 LYS 39 HB2 0.29 0.26 -0.13 -0.04 1.87 2.25 1x3qA18 LYS 39 HB3 0.28 -0.21 0.05 -0.04 1.79 1.87 1x3qA18 LYS 39 HG2 0.12 -0.00 -0.15 -0.04 1.46 1.39 1x3qA18 LYS 39 HG3 0.18 0.06 -0.05 -0.04 1.46 1.62 1x3qA18 LYS 39 HD2 0.08 -0.00 0.12 -0.04 1.69 1.85 1x3qA18 LYS 39 HD3 0.05 0.08 0.03 -0.04 1.68 1.80 1x3qA18 LYS 39 HE2 0.14 -0.26 0.12 -0.04 2.99 2.95 1x3qA18 LYS 39 HE3 0.07 0.07 0.07 -0.04 2.99 3.15 1x3qA18 GLY 40 H 0.15 0.01 0.20 -0.55 8.43 8.25 1x3qA18 GLY 40 HA2 0.33 0.34 0.80 -0.51 4.01 4.97 1x3qA18 GLY 40 HA3 0.41 0.05 -0.06 -0.51 4.01 3.90 1x3qA18 VAL 41 H 0.12 0.16 0.16 -0.55 8.24 8.13 1x3qA18 VAL 41 HA 0.02 -0.03 0.41 -0.75 4.13 3.78 1x3qA18 VAL 41 HB 0.06 0.03 0.16 -0.04 2.12 2.33 1x3qA18 VAL 41 HG13 0.09 -0.02 0.06 -0.04 0.97 1.06 1x3qA18 VAL 41 HG23 0.04 0.04 0.02 -0.04 0.95 1.01 1x3qA18 HIS 42 H 0.15 -0.07 -0.26 -0.55 8.41 7.69 1x3qA18 HIS 42 HA 0.01 0.18 0.55 -0.75 4.63 4.61 1x3qA18 HIS 42 HB2 0.02 0.07 0.05 -0.04 3.26 3.36 1x3qA18 HIS 42 HB3 0.03 -0.14 0.06 -0.04 3.20 3.11 1x3qA18 HIS 42 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 1x3qA18 HIS 42 HE1 0.04 0.03 -0.06 -0.04 7.75 7.72 1x3qA18 VAL 43 H -0.06 -0.26 -0.68 -0.55 8.24 6.68 1x3qA18 VAL 43 HA -0.33 0.21 0.75 -0.75 4.13 4.00 1x3qA18 VAL 43 HB 0.02 -0.05 0.18 -0.04 2.12 2.23 1x3qA18 VAL 43 HG13 -0.12 -0.03 0.26 -0.04 0.97 1.05 1x3qA18 VAL 43 HG23 -0.40 0.04 -0.05 -0.04 0.95 0.50 1x3qA18 ALA 44 H -0.11 0.22 -0.61 -0.55 8.40 7.35 1x3qA18 ALA 44 HA -0.13 0.00 0.30 -0.75 4.34 3.76 1x3qA18 ALA 44 HB3 -0.17 0.00 -0.01 -0.04 1.41 1.19 1x3qA18 GLU 45 H -0.12 0.20 -0.13 -0.55 8.60 8.01 1x3qA18 GLU 45 HA -0.51 0.06 0.18 -0.75 4.29 3.26 1x3qA18 GLU 45 HB2 0.06 -0.15 -0.56 -0.04 2.09 1.40 1x3qA18 GLU 45 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 1x3qA18 GLU 45 HG2 0.13 0.07 -0.32 -0.04 2.34 2.18 1x3qA18 GLU 45 HG3 0.35 -0.11 -0.15 -0.04 2.34 2.39 1x3qA18 ASP 46 H -0.12 0.17 -0.07 -0.55 8.40 7.83 1x3qA18 ASP 46 HA -0.07 0.11 0.55 -0.75 4.63 4.46 1x3qA18 ASP 46 HB2 -0.05 0.03 0.06 -0.04 2.71 2.71 1x3qA18 ASP 46 HB3 -0.03 0.07 0.17 -0.04 2.70 2.87 1x3qA18 VAL 47 H -0.32 0.16 -1.03 -0.55 8.24 6.49 1x3qA18 VAL 47 HA -0.09 0.25 0.87 -0.75 4.13 4.41 1x3qA18 VAL 47 HB -0.19 0.09 -0.00 -0.04 2.12 1.97 1x3qA18 VAL 47 HG13 -0.11 0.02 -0.07 -0.04 0.97 0.76 1x3qA18 VAL 47 HG23 -0.10 -0.01 -0.24 -0.04 0.95 0.55 1x3qA18 ALA 48 H -0.47 0.36 0.09 -0.55 8.40 7.83 1x3qA18 ALA 48 HA -0.04 0.19 0.66 -0.75 4.34 4.40 1x3qA18 ALA 48 HB3 -0.13 0.07 0.10 -0.04 1.41 1.41 1x3qA18 LYS 49 H -0.22 0.27 0.01 -0.55 8.42 7.92 1x3qA18 LYS 49 HA 0.33 0.03 0.37 -0.75 4.32 4.29 1x3qA18 LYS 49 HB2 0.45 0.03 0.13 -0.04 1.87 2.44 1x3qA18 LYS 49 HB3 0.09 -0.04 0.12 -0.04 1.79 1.92 1x3qA18 LYS 49 HG2 0.09 0.06 -0.37 -0.04 1.46 1.20 1x3qA18 LYS 49 HG3 0.13 -0.01 -0.06 -0.04 1.46 1.48 1x3qA18 LYS 49 HD2 0.08 0.00 -0.05 -0.04 1.69 1.68 1x3qA18 LYS 49 HD3 0.08 0.06 -0.07 -0.04 1.68 1.71 1x3qA18 LYS 49 HE2 0.24 0.00 -0.02 -0.04 2.99 3.17 1x3qA18 LYS 49 HE3 0.11 0.03 -0.04 -0.04 2.99 3.05 1x3qA18 ASP 50 H 0.04 0.14 -0.23 -0.55 8.40 7.80 1x3qA18 ASP 50 HA 0.03 0.05 0.19 -0.75 4.63 4.15 1x3qA18 ASP 50 HB2 0.02 0.06 -0.11 -0.04 2.71 2.65 1x3qA18 ASP 50 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 1x3qA18 TYR 51 H 0.14 0.03 -1.01 -0.55 8.29 6.90 1x3qA18 TYR 51 HA -0.03 0.07 0.45 -0.75 4.56 4.29 1x3qA18 TYR 51 HB2 -0.05 0.03 0.07 -0.04 3.06 3.07 1x3qA18 TYR 51 HB3 -0.01 0.18 0.16 -0.04 2.98 3.26 1x3qA18 TYR 51 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.04 1x3qA18 TYR 51 HE2 -0.10 -0.00 0.03 -0.04 6.85 6.73 1x3qA18 GLU 52 H 0.21 0.64 0.11 -0.55 8.60 9.02 1x3qA18 GLU 52 HA 0.02 0.02 0.66 -0.75 4.29 4.23 1x3qA18 GLU 52 HB2 0.20 0.15 0.02 -0.04 2.09 2.41 1x3qA18 GLU 52 HB3 0.05 -0.03 -0.17 -0.04 1.99 1.80 1x3qA18 GLU 52 HG2 0.05 -0.17 -0.41 -0.04 2.34 1.76 1x3qA18 GLU 52 HG3 0.20 -0.03 0.10 -0.04 2.34 2.56 1x3qA18 ASP 53 H 0.09 0.40 0.13 -0.55 8.40 8.46 1x3qA18 ASP 53 HA 0.09 0.00 0.14 -0.75 4.63 4.10 1x3qA18 ASP 53 HB2 0.08 -0.03 -0.08 -0.04 2.71 2.64 1x3qA18 ASP 53 HB3 0.09 -0.16 -0.08 -0.04 2.70 2.51 1x3qA18 GLY 54 H -0.01 0.08 -1.11 -0.55 8.43 6.83 1x3qA18 GLY 54 HA2 -0.05 0.09 0.68 -0.51 4.01 4.22 1x3qA18 GLY 54 HA3 -0.06 0.03 0.18 -0.51 4.01 3.65 1x3qA18 LEU 55 H -0.10 0.19 -0.02 -0.55 8.37 7.89 1x3qA18 LEU 55 HA -0.07 0.03 0.54 -0.75 4.35 4.09 1x3qA18 LEU 55 HB2 -0.15 -0.03 0.42 -0.04 1.64 1.84 1x3qA18 LEU 55 HB3 -0.13 -0.17 0.19 -0.04 1.64 1.48 1x3qA18 LEU 55 HG -0.44 0.29 0.25 -0.04 1.64 1.70 1x3qA18 LEU 55 HD13 -0.94 -0.05 0.09 -0.04 0.93 -0.00 1x3qA18 LEU 55 HD23 -0.17 -0.02 0.06 -0.04 0.89 0.72 1x3qA18 GLU 56 H 0.10 0.15 0.12 -0.55 8.60 8.42 1x3qA18 GLU 56 HA 0.11 0.26 0.72 -0.75 4.29 4.63 1x3qA18 GLU 56 HB2 0.46 -0.11 0.18 -0.04 2.09 2.59 1x3qA18 GLU 56 HB3 0.06 -0.05 0.21 -0.04 1.99 2.18 1x3qA18 GLU 56 HG2 0.16 0.00 0.05 -0.04 2.34 2.51 1x3qA18 GLU 56 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 1x3qA18 TYR 57 H 0.15 0.42 -0.73 -0.55 8.29 7.57 1x3qA18 TYR 57 HA -0.02 0.11 0.02 -0.75 4.56 3.91 1x3qA18 TYR 57 HB2 -0.02 0.18 0.02 -0.04 3.06 3.19 1x3qA18 TYR 57 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.93 1x3qA18 TYR 57 HD2 -0.01 0.07 0.04 -0.04 7.15 7.21 1x3qA18 TYR 57 HE2 -0.01 -0.05 0.01 -0.04 6.85 6.76