============================================================================= 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 -20.031 7.048 -5.133 -99.200 -91.000 TYR 7 0.840 -15.971 4.185 1.441 -99.200 -91.000 TYR 25 0.840 -5.356 3.611 -2.373 -99.200 -91.000 TRP 29 1.040 -10.930 -7.690 -0.576 -99.200 -91.000 TRP6 29 1.020 -10.739 -6.371 1.385 -99.200 -91.000 TRP 37 1.040 -5.566 -1.173 3.480 -99.200 -91.000 TRP6 37 1.020 -5.450 -1.768 5.757 -99.200 -91.000 HIS 42 0.900 2.389 -3.262 -6.113 -99.200 -91.000 TYR 51 0.840 -14.583 5.766 -3.883 -99.200 -91.000 TYR 57 0.840 -9.171 12.651 6.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA15 GLY 1 HA2 -0.08 -0.06 0.12 -0.51 4.01 3.48 1x3qA15 GLY 1 HA3 -0.07 0.06 0.20 -0.51 4.01 3.70 1x3qA15 SER 2 H -0.08 0.19 -0.06 -0.55 8.46 7.97 1x3qA15 SER 2 HA -0.04 0.06 0.43 -0.75 4.49 4.18 1x3qA15 SER 2 HB2 -0.01 -0.15 -0.10 -0.04 3.95 3.65 1x3qA15 SER 2 HB3 -0.01 0.13 0.02 -0.04 3.93 4.03 1x3qA15 GLN 3 H 0.02 0.03 -0.18 -0.55 8.47 7.80 1x3qA15 GLN 3 HA -0.12 -0.12 0.36 -0.75 4.36 3.73 1x3qA15 GLN 3 HB2 0.02 0.28 -0.05 -0.04 2.15 2.36 1x3qA15 GLN 3 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.96 1x3qA15 GLN 3 HG2 0.36 -0.08 -0.06 -0.04 2.40 2.57 1x3qA15 GLN 3 HG3 0.10 0.16 -0.51 -0.04 2.39 2.10 1x3qA15 GLN 3 HE21 0.19 -0.04 -0.02 -0.04 6.97 7.05 1x3qA15 GLN 3 HE22 0.07 -0.04 -0.02 -0.04 7.69 7.66 1x3qA15 VAL 4 H -0.32 -0.10 0.10 -0.55 8.24 7.37 1x3qA15 VAL 4 HA -0.05 0.20 0.60 -0.75 4.13 4.12 1x3qA15 VAL 4 HB -0.16 -0.19 -0.22 -0.04 2.12 1.51 1x3qA15 VAL 4 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1x3qA15 VAL 4 HG23 -0.06 0.01 -0.37 -0.04 0.95 0.48 1x3qA15 PHE 5 H -0.25 -0.08 0.11 -0.55 8.34 7.57 1x3qA15 PHE 5 HA -0.06 0.25 0.70 -0.75 4.62 4.75 1x3qA15 PHE 5 HB2 -0.21 0.08 0.15 -0.04 3.15 3.12 1x3qA15 PHE 5 HB3 -0.03 -0.15 0.19 -0.04 3.06 3.03 1x3qA15 PHE 5 HD2 0.13 0.00 0.08 -0.04 7.28 7.45 1x3qA15 PHE 5 HE2 0.05 0.03 0.03 -0.04 7.38 7.45 1x3qA15 PHE 5 HZ 0.04 0.02 0.02 -0.04 7.32 7.37 1x3qA15 GLU 6 H -0.42 0.06 0.18 -0.55 8.60 7.87 1x3qA15 GLU 6 HA -0.09 0.25 0.59 -0.75 4.29 4.29 1x3qA15 GLU 6 HB2 -0.10 0.09 0.07 -0.04 2.09 2.10 1x3qA15 GLU 6 HB3 -0.45 0.02 0.12 -0.04 1.99 1.64 1x3qA15 GLU 6 HG2 0.11 -0.16 0.14 -0.04 2.34 2.38 1x3qA15 GLU 6 HG3 0.08 -0.14 -0.18 -0.04 2.34 2.06 1x3qA15 TYR 7 H 0.35 -0.05 0.04 -0.55 8.29 8.08 1x3qA15 TYR 7 HA 0.24 -0.02 0.32 -0.75 4.56 4.35 1x3qA15 TYR 7 HB2 0.07 0.10 -0.55 -0.04 3.06 2.63 1x3qA15 TYR 7 HB3 0.07 0.10 0.27 -0.04 2.98 3.37 1x3qA15 TYR 7 HD2 0.15 0.01 0.07 -0.04 7.15 7.35 1x3qA15 TYR 7 HE2 -0.00 0.01 0.12 -0.04 6.85 6.94 1x3qA15 ALA 8 H 0.20 0.04 -0.23 -0.55 8.40 7.87 1x3qA15 ALA 8 HA 0.10 0.29 0.86 -0.75 4.34 4.84 1x3qA15 ALA 8 HB3 0.07 0.04 -0.01 -0.04 1.41 1.47 1x3qA15 GLU 9 H 0.16 0.15 -0.35 -0.55 8.60 8.02 1x3qA15 GLU 9 HA 0.09 0.14 0.30 -0.75 4.29 4.07 1x3qA15 GLU 9 HB2 0.05 -0.44 -0.33 -0.04 2.09 1.33 1x3qA15 GLU 9 HB3 0.05 0.25 0.07 -0.04 1.99 2.32 1x3qA15 GLU 9 HG2 0.10 -0.04 -0.27 -0.04 2.34 2.09 1x3qA15 GLU 9 HG3 0.11 0.33 -0.86 -0.04 2.34 1.88 1x3qA15 VAL 10 H 0.12 0.13 -0.42 -0.55 8.24 7.52 1x3qA15 VAL 10 HA 0.19 0.44 -0.11 -0.75 4.13 3.89 1x3qA15 VAL 10 HB 0.09 0.02 -0.15 -0.04 2.12 2.04 1x3qA15 VAL 10 HG13 0.07 0.04 -0.22 -0.04 0.97 0.83 1x3qA15 VAL 10 HG23 0.09 0.04 0.15 -0.04 0.95 1.19 1x3qA15 ASP 11 H 0.10 -0.28 -0.78 -0.55 8.40 6.89 1x3qA15 ASP 11 HA 0.14 -0.05 0.27 -0.75 4.63 4.24 1x3qA15 ASP 11 HB2 0.10 0.27 0.45 -0.04 2.71 3.49 1x3qA15 ASP 11 HB3 0.06 0.16 -0.23 -0.04 2.70 2.66 1x3qA15 GLU 12 H 0.03 0.01 -0.29 -0.55 8.60 7.80 1x3qA15 GLU 12 HA -0.05 0.25 0.92 -0.75 4.29 4.66 1x3qA15 GLU 12 HB2 0.00 0.07 0.03 -0.04 2.09 2.15 1x3qA15 GLU 12 HB3 -0.04 0.03 0.23 -0.04 1.99 2.16 1x3qA15 GLU 12 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 1x3qA15 GLU 12 HG3 -0.03 0.06 -0.06 -0.04 2.34 2.28 1x3qA15 ILE 13 H -0.14 0.20 -0.14 -0.55 8.25 7.61 1x3qA15 ILE 13 HA -0.19 -0.40 0.37 -0.75 4.18 3.20 1x3qA15 ILE 13 HB 0.11 0.00 -0.04 -0.04 1.89 1.93 1x3qA15 ILE 13 HG12 0.14 0.07 -0.04 -0.04 1.49 1.61 1x3qA15 ILE 13 HG13 0.12 0.05 -0.06 -0.04 1.21 1.29 1x3qA15 ILE 13 HG23 -0.01 0.05 -0.28 -0.04 0.93 0.65 1x3qA15 ILE 13 HD13 -0.05 0.05 -0.33 -0.04 0.88 0.51 1x3qA15 VAL 14 H -0.14 -0.48 0.05 -0.55 8.24 7.12 1x3qA15 VAL 14 HA 0.14 0.25 0.90 -0.75 4.13 4.66 1x3qA15 VAL 14 HB -0.14 -0.14 -0.35 -0.04 2.12 1.45 1x3qA15 VAL 14 HG13 -0.59 -0.01 -0.04 -0.04 0.97 0.29 1x3qA15 VAL 14 HG23 -0.27 0.02 0.01 -0.04 0.95 0.67 1x3qA15 GLU 15 H -0.17 -0.43 0.20 -0.55 8.60 7.66 1x3qA15 GLU 15 HA -0.13 0.38 0.94 -0.75 4.29 4.72 1x3qA15 GLU 15 HB2 -0.35 -0.04 -0.01 -0.04 2.09 1.65 1x3qA15 GLU 15 HB3 -0.62 0.00 0.05 -0.04 1.99 1.38 1x3qA15 GLU 15 HG2 -0.25 -0.03 0.21 -0.04 2.34 2.23 1x3qA15 GLU 15 HG3 -0.21 0.17 0.10 -0.04 2.34 2.36 1x3qA15 LYS 16 H -0.30 0.38 0.21 -0.55 8.42 8.15 1x3qA15 LYS 16 HA -0.36 0.35 0.50 -0.75 4.32 4.05 1x3qA15 LYS 16 HB2 -1.60 -0.24 0.13 -0.04 1.87 0.12 1x3qA15 LYS 16 HB3 -0.97 0.17 0.22 -0.04 1.79 1.18 1x3qA15 LYS 16 HG2 0.07 -0.07 -0.33 -0.04 1.46 1.10 1x3qA15 LYS 16 HG3 -0.08 -0.06 -0.63 -0.04 1.46 0.65 1x3qA15 LYS 16 HD2 -0.15 0.07 -0.45 -0.04 1.69 1.12 1x3qA15 LYS 16 HD3 0.04 -0.18 -0.07 -0.04 1.68 1.43 1x3qA15 LYS 16 HE2 0.01 0.05 -0.23 -0.04 2.99 2.77 1x3qA15 LYS 16 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.77 1x3qA15 ARG 17 H -0.41 0.01 0.08 -0.55 8.46 7.59 1x3qA15 ARG 17 HA -0.01 -0.07 0.38 -0.75 4.34 3.90 1x3qA15 ARG 17 HB2 -0.01 -0.09 -0.21 -0.04 1.90 1.55 1x3qA15 ARG 17 HB3 -0.01 0.28 0.35 -0.04 1.80 2.38 1x3qA15 ARG 17 HG2 0.05 0.04 -0.11 -0.04 1.67 1.60 1x3qA15 ARG 17 HG3 0.04 -0.06 0.04 -0.04 1.67 1.64 1x3qA15 ARG 17 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 1x3qA15 ARG 17 HD3 0.14 0.05 -0.02 -0.04 3.22 3.36 1x3qA15 GLY 18 H 0.05 0.18 0.05 -0.55 8.43 8.17 1x3qA15 GLY 18 HA2 0.09 0.15 0.35 -0.51 4.01 4.08 1x3qA15 GLY 18 HA3 0.13 0.05 0.31 -0.51 4.01 3.99 1x3qA15 LYS 19 H 0.07 0.20 0.03 -0.55 8.42 8.16 1x3qA15 LYS 19 HA 0.04 0.10 0.33 -0.75 4.32 4.03 1x3qA15 LYS 19 HB2 0.03 -0.11 0.10 -0.04 1.87 1.84 1x3qA15 LYS 19 HB3 0.02 -0.04 0.11 -0.04 1.79 1.85 1x3qA15 LYS 19 HG2 0.03 0.06 0.09 -0.04 1.46 1.60 1x3qA15 LYS 19 HG3 0.04 0.07 0.12 -0.04 1.46 1.65 1x3qA15 LYS 19 HD2 0.01 -0.01 0.08 -0.04 1.69 1.72 1x3qA15 LYS 19 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 1x3qA15 LYS 19 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1x3qA15 LYS 19 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1x3qA15 GLY 20 H 0.02 0.15 0.16 -0.55 8.43 8.22 1x3qA15 GLY 20 HA2 0.02 0.13 0.36 -0.51 4.01 4.01 1x3qA15 GLY 20 HA3 0.02 0.03 0.34 -0.51 4.01 3.89 1x3qA15 LYS 21 H 0.02 -0.21 -0.69 -0.55 8.42 7.00 1x3qA15 LYS 21 HA 0.02 0.24 0.91 -0.75 4.32 4.73 1x3qA15 LYS 21 HB2 0.01 0.01 0.01 -0.04 1.87 1.85 1x3qA15 LYS 21 HB3 0.01 0.07 -0.12 -0.04 1.79 1.71 1x3qA15 LYS 21 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.34 1x3qA15 LYS 21 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 1x3qA15 LYS 21 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1x3qA15 LYS 21 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 1x3qA15 LYS 21 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1x3qA15 LYS 21 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1x3qA15 ASP 22 H 0.02 -0.08 -0.07 -0.55 8.40 7.72 1x3qA15 ASP 22 HA 0.00 0.14 0.55 -0.75 4.63 4.57 1x3qA15 ASP 22 HB2 -0.00 0.01 0.11 -0.04 2.71 2.78 1x3qA15 ASP 22 HB3 0.01 -0.06 0.20 -0.04 2.70 2.81 1x3qA15 VAL 23 H 0.04 0.60 -0.29 -0.55 8.24 8.04 1x3qA15 VAL 23 HA 0.09 0.09 0.38 -0.75 4.13 3.93 1x3qA15 VAL 23 HB 0.15 -0.12 -0.09 -0.04 2.12 2.02 1x3qA15 VAL 23 HG13 0.12 -0.03 -0.04 -0.04 0.97 0.99 1x3qA15 VAL 23 HG23 0.07 0.08 -0.23 -0.04 0.95 0.83 1x3qA15 GLU 24 H 0.08 0.23 -0.01 -0.55 8.60 8.35 1x3qA15 GLU 24 HA 0.30 -0.10 -0.27 -0.75 4.29 3.47 1x3qA15 GLU 24 HB2 -0.02 0.22 -0.83 -0.04 2.09 1.42 1x3qA15 GLU 24 HB3 -0.00 -0.11 -0.38 -0.04 1.99 1.46 1x3qA15 GLU 24 HG2 -0.06 0.01 -0.69 -0.04 2.34 1.56 1x3qA15 GLU 24 HG3 -0.36 0.06 -0.40 -0.04 2.34 1.59 1x3qA15 TYR 25 H 0.38 0.85 0.22 -0.55 8.29 9.18 1x3qA15 TYR 25 HA 0.16 0.26 0.93 -0.75 4.56 5.16 1x3qA15 TYR 25 HB2 0.02 0.27 0.19 -0.04 3.06 3.50 1x3qA15 TYR 25 HB3 0.02 -0.05 0.08 -0.04 2.98 2.99 1x3qA15 TYR 25 HD2 0.07 -0.08 -0.23 -0.04 7.15 6.86 1x3qA15 TYR 25 HE2 0.05 -0.13 -0.19 -0.04 6.85 6.53 1x3qA15 LEU 26 H 0.03 0.22 0.08 -0.55 8.37 8.16 1x3qA15 LEU 26 HA -0.48 -0.06 0.43 -0.75 4.35 3.49 1x3qA15 LEU 26 HB2 -0.01 -0.09 -0.20 -0.04 1.64 1.30 1x3qA15 LEU 26 HB3 -0.61 -0.05 0.28 -0.04 1.64 1.22 1x3qA15 LEU 26 HG -0.05 0.36 0.36 -0.04 1.64 2.26 1x3qA15 LEU 26 HD13 -0.07 -0.00 0.11 -0.04 0.93 0.92 1x3qA15 LEU 26 HD23 -0.27 -0.03 0.15 -0.04 0.89 0.71 1x3qA15 VAL 27 H -0.30 -0.20 0.23 -0.55 8.24 7.42 1x3qA15 VAL 27 HA 0.10 0.21 0.92 -0.75 4.13 4.60 1x3qA15 VAL 27 HB -0.24 -0.10 0.18 -0.04 2.12 1.91 1x3qA15 VAL 27 HG13 -0.06 0.07 0.05 -0.04 0.97 0.99 1x3qA15 VAL 27 HG23 -0.39 -0.00 -0.13 -0.04 0.95 0.38 1x3qA15 ARG 28 H -0.44 -0.04 -0.21 -0.55 8.46 7.22 1x3qA15 ARG 28 HA 0.15 0.45 0.84 -0.75 4.34 5.03 1x3qA15 ARG 28 HB2 0.10 -0.22 -0.25 -0.04 1.90 1.49 1x3qA15 ARG 28 HB3 0.03 0.21 -0.21 -0.04 1.80 1.79 1x3qA15 ARG 28 HG2 -0.03 0.34 -1.23 -0.04 1.67 0.71 1x3qA15 ARG 28 HG3 -0.19 -0.51 -0.18 -0.04 1.67 0.75 1x3qA15 ARG 28 HD2 0.01 0.09 -0.20 -0.04 3.22 3.08 1x3qA15 ARG 28 HD3 -0.13 0.05 -0.61 -0.04 3.22 2.48 1x3qA15 TRP 29 H 0.39 -0.16 -0.09 -0.55 7.97 7.56 1x3qA15 TRP 29 HA 0.03 0.03 -0.02 -0.75 4.62 3.90 1x3qA15 TRP 29 HB2 0.03 0.17 -0.04 -0.04 3.23 3.35 1x3qA15 TRP 29 HB3 0.04 -0.00 -0.07 -0.04 3.23 3.16 1x3qA15 TRP 29 HD1 0.04 0.11 0.01 -0.04 7.22 7.33 1x3qA15 TRP 29 HE1 0.06 0.09 -0.01 -0.04 10.20 10.30 1x3qA15 TRP 29 HE3 0.03 -0.06 -0.64 -0.04 7.59 6.88 1x3qA15 TRP 29 HZ2 0.13 0.17 -0.44 -0.04 7.44 7.26 1x3qA15 TRP 29 HZ3 0.05 0.05 -0.21 -0.04 7.13 6.98 1x3qA15 TRP 29 HH2 0.22 -0.48 0.20 -0.04 7.19 7.08 1x3qA15 LYS 30 H -0.78 -0.07 -0.09 -0.55 8.42 6.92 1x3qA15 LYS 30 HA -0.16 0.24 0.61 -0.75 4.32 4.26 1x3qA15 LYS 30 HB2 -1.08 -0.13 0.16 -0.04 1.87 0.79 1x3qA15 LYS 30 HB3 -0.39 0.07 0.11 -0.04 1.79 1.54 1x3qA15 LYS 30 HG2 -0.43 -0.09 -0.02 -0.04 1.46 0.89 1x3qA15 LYS 30 HG3 -0.35 0.01 0.02 -0.04 1.46 1.10 1x3qA15 LYS 30 HD2 -0.10 0.10 -0.12 -0.04 1.69 1.53 1x3qA15 LYS 30 HD3 -0.09 0.01 -0.04 -0.04 1.68 1.51 1x3qA15 LYS 30 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.77 1x3qA15 LYS 30 HE3 -0.16 0.04 -0.01 -0.04 2.99 2.83 1x3qA15 ASP 31 H -0.67 0.00 0.03 -0.55 8.40 7.22 1x3qA15 ASP 31 HA -0.19 -0.01 0.36 -0.75 4.63 4.03 1x3qA15 ASP 31 HB2 0.06 -0.23 -0.15 -0.04 2.71 2.35 1x3qA15 ASP 31 HB3 0.12 0.28 -0.50 -0.04 2.70 2.57 1x3qA15 GLY 32 H -0.03 0.07 -0.00 -0.55 8.43 7.92 1x3qA15 GLY 32 HA2 -0.02 0.21 0.49 -0.51 4.01 4.19 1x3qA15 GLY 32 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 1x3qA15 GLY 33 H -0.02 0.03 0.15 -0.55 8.43 8.05 1x3qA15 GLY 33 HA2 -0.00 0.23 0.74 -0.51 4.01 4.46 1x3qA15 GLY 33 HA3 -0.00 0.01 0.34 -0.51 4.01 3.84 1x3qA15 ASP 34 H 0.02 -0.00 0.15 -0.55 8.40 8.01 1x3qA15 ASP 34 HA 0.04 0.26 0.84 -0.75 4.63 5.02 1x3qA15 ASP 34 HB2 0.07 -0.03 -0.01 -0.04 2.71 2.70 1x3qA15 ASP 34 HB3 0.11 0.05 0.08 -0.04 2.70 2.90 1x3qA15 CYS 35 H 0.10 0.18 0.12 -0.55 8.50 8.35 1x3qA15 CYS 35 HA 0.23 0.01 0.49 -0.75 4.58 4.56 1x3qA15 CYS 35 HB2 -0.16 0.06 0.11 -0.04 2.97 2.94 1x3qA15 CYS 35 HB3 -0.31 -0.09 0.03 -0.04 2.97 2.55 1x3qA15 GLU 36 H 0.75 0.06 0.22 -0.55 8.60 9.09 1x3qA15 GLU 36 HA 0.33 0.25 0.82 -0.75 4.29 4.93 1x3qA15 GLU 36 HB2 0.24 -0.02 -0.00 -0.04 2.09 2.26 1x3qA15 GLU 36 HB3 0.08 0.04 0.11 -0.04 1.99 2.18 1x3qA15 GLU 36 HG2 -0.11 -0.05 0.12 -0.04 2.34 2.27 1x3qA15 GLU 36 HG3 -0.46 -0.11 0.06 -0.04 2.34 1.80 1x3qA15 TRP 37 H 1.15 -0.13 0.00 -0.55 7.97 8.44 1x3qA15 TRP 37 HA -0.04 0.05 0.43 -0.75 4.62 4.30 1x3qA15 TRP 37 HB2 -0.14 -0.14 -0.34 -0.04 3.23 2.57 1x3qA15 TRP 37 HB3 -0.08 -0.08 -0.47 -0.04 3.23 2.56 1x3qA15 TRP 37 HD1 -0.11 -0.01 -1.02 -0.04 7.22 6.04 1x3qA15 TRP 37 HE1 -0.08 0.01 -0.24 -0.04 10.20 9.85 1x3qA15 TRP 37 HE3 0.15 -0.26 -0.61 -0.04 7.59 6.83 1x3qA15 TRP 37 HZ2 -0.01 0.04 -0.07 -0.04 7.44 7.35 1x3qA15 TRP 37 HZ3 0.06 0.23 -0.08 -0.04 7.13 7.29 1x3qA15 TRP 37 HH2 0.02 0.02 -0.04 -0.04 7.19 7.15 1x3qA15 VAL 38 H 0.05 0.23 0.16 -0.55 8.24 8.12 1x3qA15 VAL 38 HA -0.39 0.18 0.82 -0.75 4.13 3.99 1x3qA15 VAL 38 HB -0.05 -0.07 -0.00 -0.04 2.12 1.96 1x3qA15 VAL 38 HG13 -0.11 0.08 -0.10 -0.04 0.97 0.79 1x3qA15 VAL 38 HG23 0.09 0.02 0.04 -0.04 0.95 1.06 1x3qA15 LYS 39 H -0.09 0.15 0.03 -0.55 8.42 7.95 1x3qA15 LYS 39 HA 0.06 0.01 0.46 -0.75 4.32 4.10 1x3qA15 LYS 39 HB2 0.10 0.25 -0.01 -0.04 1.87 2.17 1x3qA15 LYS 39 HB3 0.28 -0.20 0.06 -0.04 1.79 1.89 1x3qA15 LYS 39 HG2 0.04 -0.00 -0.28 -0.04 1.46 1.18 1x3qA15 LYS 39 HG3 0.10 0.05 -0.06 -0.04 1.46 1.51 1x3qA15 LYS 39 HD2 0.29 -0.04 0.06 -0.04 1.69 1.95 1x3qA15 LYS 39 HD3 0.05 -0.01 0.09 -0.04 1.68 1.77 1x3qA15 LYS 39 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1x3qA15 LYS 39 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1x3qA15 GLY 40 H 0.03 0.07 0.22 -0.55 8.43 8.21 1x3qA15 GLY 40 HA2 0.30 0.31 0.75 -0.51 4.01 4.86 1x3qA15 GLY 40 HA3 0.33 0.09 -0.00 -0.51 4.01 3.92 1x3qA15 VAL 41 H -0.06 0.26 0.17 -0.55 8.24 8.06 1x3qA15 VAL 41 HA -0.11 -0.01 0.39 -0.75 4.13 3.64 1x3qA15 VAL 41 HB -0.16 0.08 0.19 -0.04 2.12 2.20 1x3qA15 VAL 41 HG13 -0.85 0.01 0.07 -0.04 0.97 0.16 1x3qA15 VAL 41 HG23 -0.16 0.03 0.03 -0.04 0.95 0.82 1x3qA15 HIS 42 H -0.32 -0.07 -0.29 -0.55 8.41 7.18 1x3qA15 HIS 42 HA -0.01 0.18 0.59 -0.75 4.63 4.63 1x3qA15 HIS 42 HB2 0.00 0.01 -0.04 -0.04 3.26 3.19 1x3qA15 HIS 42 HB3 -0.00 0.09 0.04 -0.04 3.20 3.28 1x3qA15 HIS 42 HD2 -0.00 0.07 -0.03 -0.04 6.97 6.96 1x3qA15 HIS 42 HE1 -0.00 0.04 0.02 -0.04 7.75 7.77 1x3qA15 VAL 43 H 0.05 -0.25 -0.54 -0.55 8.24 6.96 1x3qA15 VAL 43 HA 0.01 0.16 0.60 -0.75 4.13 4.15 1x3qA15 VAL 43 HB 0.10 -0.05 0.17 -0.04 2.12 2.30 1x3qA15 VAL 43 HG13 0.01 -0.04 0.21 -0.04 0.97 1.10 1x3qA15 VAL 43 HG23 0.07 0.06 0.03 -0.04 0.95 1.07 1x3qA15 ALA 44 H -0.06 0.25 -0.77 -0.55 8.40 7.27 1x3qA15 ALA 44 HA -0.13 0.02 0.26 -0.75 4.34 3.72 1x3qA15 ALA 44 HB3 -0.14 -0.00 -0.03 -0.04 1.41 1.20 1x3qA15 GLU 45 H -0.18 0.25 -0.19 -0.55 8.60 7.92 1x3qA15 GLU 45 HA -0.85 0.07 0.17 -0.75 4.29 2.93 1x3qA15 GLU 45 HB2 0.04 -0.22 -0.45 -0.04 2.09 1.42 1x3qA15 GLU 45 HB3 -0.08 0.05 -0.07 -0.04 1.99 1.85 1x3qA15 GLU 45 HG2 0.00 0.03 -0.18 -0.04 2.34 2.16 1x3qA15 GLU 45 HG3 0.20 -0.02 -0.28 -0.04 2.34 2.19 1x3qA15 ASP 46 H -0.13 0.18 -0.07 -0.55 8.40 7.84 1x3qA15 ASP 46 HA -0.04 0.10 0.51 -0.75 4.63 4.45 1x3qA15 ASP 46 HB2 -0.02 0.01 0.06 -0.04 2.71 2.71 1x3qA15 ASP 46 HB3 -0.05 0.04 0.06 -0.04 2.70 2.71 1x3qA15 VAL 47 H -0.28 0.20 -1.13 -0.55 8.24 6.47 1x3qA15 VAL 47 HA -0.07 0.24 0.84 -0.75 4.13 4.39 1x3qA15 VAL 47 HB -0.17 0.13 -0.00 -0.04 2.12 2.04 1x3qA15 VAL 47 HG13 -0.08 0.01 -0.04 -0.04 0.97 0.82 1x3qA15 VAL 47 HG23 -0.09 -0.01 -0.19 -0.04 0.95 0.62 1x3qA15 ALA 48 H -0.33 0.34 0.08 -0.55 8.40 7.94 1x3qA15 ALA 48 HA 0.09 0.21 0.76 -0.75 4.34 4.64 1x3qA15 ALA 48 HB3 0.09 0.08 0.05 -0.04 1.41 1.59 1x3qA15 LYS 49 H 0.08 0.29 0.01 -0.55 8.42 8.25 1x3qA15 LYS 49 HA 0.34 -0.03 0.37 -0.75 4.32 4.25 1x3qA15 LYS 49 HB2 0.19 0.03 -0.00 -0.04 1.87 2.04 1x3qA15 LYS 49 HB3 0.36 0.20 0.13 -0.04 1.79 2.44 1x3qA15 LYS 49 HG2 0.08 0.01 -0.05 -0.04 1.46 1.46 1x3qA15 LYS 49 HG3 0.05 -0.18 -0.11 -0.04 1.46 1.19 1x3qA15 LYS 49 HD2 0.04 0.03 -0.78 -0.04 1.69 0.94 1x3qA15 LYS 49 HD3 0.05 0.02 -0.23 -0.04 1.68 1.48 1x3qA15 LYS 49 HE2 0.01 0.02 -0.11 -0.04 2.99 2.87 1x3qA15 LYS 49 HE3 0.00 0.06 -0.14 -0.04 2.99 2.86 1x3qA15 ASP 50 H 0.07 0.15 -0.46 -0.55 8.40 7.60 1x3qA15 ASP 50 HA 0.02 0.11 0.18 -0.75 4.63 4.18 1x3qA15 ASP 50 HB2 0.01 0.01 -0.05 -0.04 2.71 2.65 1x3qA15 ASP 50 HB3 0.02 0.08 -0.12 -0.04 2.70 2.64 1x3qA15 TYR 51 H 0.17 0.05 -0.71 -0.55 8.29 7.25 1x3qA15 TYR 51 HA -0.09 0.09 0.41 -0.75 4.56 4.21 1x3qA15 TYR 51 HB2 -0.07 0.02 0.08 -0.04 3.06 3.05 1x3qA15 TYR 51 HB3 0.01 0.13 0.19 -0.04 2.98 3.28 1x3qA15 TYR 51 HD2 -0.10 0.02 0.00 -0.04 7.15 7.02 1x3qA15 TYR 51 HE2 -0.16 0.03 0.09 -0.04 6.85 6.77 1x3qA15 GLU 52 H 0.17 0.81 0.01 -0.55 8.60 9.05 1x3qA15 GLU 52 HA -0.27 0.03 0.68 -0.75 4.29 3.97 1x3qA15 GLU 52 HB2 0.20 -0.00 -0.01 -0.04 2.09 2.23 1x3qA15 GLU 52 HB3 0.09 0.07 -0.12 -0.04 1.99 1.99 1x3qA15 GLU 52 HG2 0.36 0.40 -0.09 -0.04 2.34 2.97 1x3qA15 GLU 52 HG3 0.21 -0.08 -0.12 -0.04 2.34 2.31 1x3qA15 ASP 53 H 0.09 0.02 0.11 -0.55 8.40 8.07 1x3qA15 ASP 53 HA 0.09 0.05 0.19 -0.75 4.63 4.21 1x3qA15 ASP 53 HB2 0.05 -0.09 0.02 -0.04 2.71 2.65 1x3qA15 ASP 53 HB3 0.07 -0.01 -0.01 -0.04 2.70 2.70 1x3qA15 GLY 54 H -0.01 0.14 -1.00 -0.55 8.43 7.01 1x3qA15 GLY 54 HA2 -0.06 0.05 0.59 -0.51 4.01 4.08 1x3qA15 GLY 54 HA3 -0.04 0.22 0.21 -0.51 4.01 3.89 1x3qA15 LEU 55 H -0.14 0.16 -0.39 -0.55 8.37 7.46 1x3qA15 LEU 55 HA -0.08 0.16 0.84 -0.75 4.35 4.52 1x3qA15 LEU 55 HB2 -0.37 0.21 0.31 -0.04 1.64 1.75 1x3qA15 LEU 55 HB3 -0.18 -0.10 0.00 -0.04 1.64 1.32 1x3qA15 LEU 55 HG -0.09 -0.00 -0.04 -0.04 1.64 1.47 1x3qA15 LEU 55 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 1x3qA15 LEU 55 HD23 -0.18 -0.05 0.02 -0.04 0.89 0.64 1x3qA15 GLU 56 H -0.30 0.23 0.22 -0.55 8.60 8.21 1x3qA15 GLU 56 HA -0.12 0.12 0.40 -0.75 4.29 3.94 1x3qA15 GLU 56 HB2 -0.19 0.04 0.28 -0.04 2.09 2.19 1x3qA15 GLU 56 HB3 0.01 0.02 0.26 -0.04 1.99 2.24 1x3qA15 GLU 56 HG2 -1.45 0.01 0.16 -0.04 2.34 1.02 1x3qA15 GLU 56 HG3 -0.51 0.01 0.01 -0.04 2.34 1.80 1x3qA15 TYR 57 H 0.08 0.45 -0.81 -0.55 8.29 7.46 1x3qA15 TYR 57 HA -0.04 0.05 0.03 -0.75 4.56 3.86 1x3qA15 TYR 57 HB2 -0.04 0.23 -0.13 -0.04 3.06 3.08 1x3qA15 TYR 57 HB3 -0.03 0.01 -0.02 -0.04 2.98 2.90 1x3qA15 TYR 57 HD2 -0.02 0.00 0.01 -0.04 7.15 7.10 1x3qA15 TYR 57 HE2 -0.01 -0.03 0.00 -0.04 6.85 6.76