============================================================================= 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 -22.695 6.489 -4.497 -99.200 -91.000 TYR 7 0.840 -16.083 3.995 0.711 -99.200 -91.000 TYR 25 0.840 -5.377 3.723 -2.275 -99.200 -91.000 TRP 29 1.040 -10.932 -8.007 -0.573 -99.200 -91.000 TRP6 29 1.020 -10.568 -6.552 1.251 -99.200 -91.000 TRP 37 1.040 -5.468 -1.140 2.774 -99.200 -91.000 TRP6 37 1.020 -4.588 -1.975 4.796 -99.200 -91.000 HIS 42 0.900 -1.866 -5.449 -6.933 -99.200 -91.000 TYR 51 0.840 -13.851 5.541 -4.393 -99.200 -91.000 TYR 57 0.840 -10.068 14.845 5.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA1 GLY 1 HA2 0.04 -0.08 0.20 -0.51 4.01 3.66 1x3qA1 GLY 1 HA3 0.02 -0.01 0.12 -0.51 4.01 3.63 1x3qA1 SER 2 H 0.06 0.21 0.04 -0.55 8.46 8.22 1x3qA1 SER 2 HA 0.05 0.09 0.30 -0.75 4.49 4.18 1x3qA1 SER 2 HB2 0.04 -0.16 0.21 -0.04 3.95 3.99 1x3qA1 SER 2 HB3 0.03 0.29 -0.06 -0.04 3.93 4.15 1x3qA1 GLN 3 H 0.09 0.12 0.10 -0.55 8.47 8.24 1x3qA1 GLN 3 HA 0.41 -0.09 0.40 -0.75 4.36 4.32 1x3qA1 GLN 3 HB2 0.15 0.05 0.12 -0.04 2.15 2.42 1x3qA1 GLN 3 HB3 0.40 0.04 -0.12 -0.04 2.02 2.30 1x3qA1 GLN 3 HG2 0.06 -0.04 0.06 -0.04 2.40 2.44 1x3qA1 GLN 3 HG3 0.07 -0.04 0.12 -0.04 2.39 2.49 1x3qA1 GLN 3 HE21 -0.21 -0.08 0.07 -0.04 6.97 6.71 1x3qA1 GLN 3 HE22 -0.01 0.04 0.08 -0.04 7.69 7.76 1x3qA1 VAL 4 H 0.13 -0.03 0.16 -0.55 8.24 7.95 1x3qA1 VAL 4 HA 0.06 0.14 0.47 -0.75 4.13 4.05 1x3qA1 VAL 4 HB -0.06 -0.22 0.22 -0.04 2.12 2.02 1x3qA1 VAL 4 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1x3qA1 VAL 4 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 1x3qA1 PHE 5 H 0.00 -0.03 0.04 -0.55 8.34 7.80 1x3qA1 PHE 5 HA -0.05 0.16 0.40 -0.75 4.62 4.38 1x3qA1 PHE 5 HB2 -0.18 0.05 0.15 -0.04 3.15 3.13 1x3qA1 PHE 5 HB3 -0.15 -0.13 0.14 -0.04 3.06 2.87 1x3qA1 PHE 5 HD2 -0.04 0.00 0.06 -0.04 7.28 7.27 1x3qA1 PHE 5 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 1x3qA1 PHE 5 HZ -0.01 0.02 0.02 -0.04 7.32 7.31 1x3qA1 GLU 6 H -0.48 0.04 0.12 -0.55 8.60 7.73 1x3qA1 GLU 6 HA -0.11 0.22 0.45 -0.75 4.29 4.10 1x3qA1 GLU 6 HB2 -0.15 -0.15 0.17 -0.04 2.09 1.92 1x3qA1 GLU 6 HB3 -0.06 0.05 -0.03 -0.04 1.99 1.91 1x3qA1 GLU 6 HG2 -0.25 0.09 0.01 -0.04 2.34 2.15 1x3qA1 GLU 6 HG3 -0.79 -0.03 0.05 -0.04 2.34 1.52 1x3qA1 TYR 7 H 0.16 -0.02 -0.00 -0.55 8.29 7.88 1x3qA1 TYR 7 HA 0.16 -0.02 0.28 -0.75 4.56 4.23 1x3qA1 TYR 7 HB2 0.09 0.15 -0.63 -0.04 3.06 2.62 1x3qA1 TYR 7 HB3 0.07 0.07 0.29 -0.04 2.98 3.37 1x3qA1 TYR 7 HD2 0.13 -0.07 0.04 -0.04 7.15 7.20 1x3qA1 TYR 7 HE2 0.19 -0.03 0.13 -0.04 6.85 7.11 1x3qA1 ALA 8 H 0.17 0.04 -0.17 -0.55 8.40 7.89 1x3qA1 ALA 8 HA 0.11 0.28 0.83 -0.75 4.34 4.80 1x3qA1 ALA 8 HB3 0.06 0.04 -0.01 -0.04 1.41 1.46 1x3qA1 GLU 9 H 0.17 0.19 -0.35 -0.55 8.60 8.06 1x3qA1 GLU 9 HA 0.09 0.15 0.30 -0.75 4.29 4.08 1x3qA1 GLU 9 HB2 0.04 -0.45 -0.31 -0.04 2.09 1.33 1x3qA1 GLU 9 HB3 0.04 0.20 0.03 -0.04 1.99 2.22 1x3qA1 GLU 9 HG2 0.13 -0.07 -0.30 -0.04 2.34 2.05 1x3qA1 GLU 9 HG3 0.05 0.47 -0.75 -0.04 2.34 2.06 1x3qA1 VAL 10 H 0.11 0.10 -0.43 -0.55 8.24 7.47 1x3qA1 VAL 10 HA 0.18 0.39 -0.09 -0.75 4.13 3.85 1x3qA1 VAL 10 HB 0.08 0.02 -0.17 -0.04 2.12 2.01 1x3qA1 VAL 10 HG13 0.07 0.04 -0.18 -0.04 0.97 0.86 1x3qA1 VAL 10 HG23 0.08 0.04 0.13 -0.04 0.95 1.15 1x3qA1 ASP 11 H 0.09 -0.25 -0.67 -0.55 8.40 7.02 1x3qA1 ASP 11 HA 0.13 -0.04 0.27 -0.75 4.63 4.23 1x3qA1 ASP 11 HB2 0.09 0.29 0.44 -0.04 2.71 3.49 1x3qA1 ASP 11 HB3 0.06 0.15 -0.26 -0.04 2.70 2.61 1x3qA1 GLU 12 H 0.01 0.06 -0.26 -0.55 8.60 7.86 1x3qA1 GLU 12 HA -0.08 0.24 0.91 -0.75 4.29 4.60 1x3qA1 GLU 12 HB2 -0.01 -0.02 0.19 -0.04 2.09 2.22 1x3qA1 GLU 12 HB3 -0.05 0.05 0.10 -0.04 1.99 2.04 1x3qA1 GLU 12 HG2 -0.01 0.07 -0.17 -0.04 2.34 2.18 1x3qA1 GLU 12 HG3 0.01 0.02 -0.21 -0.04 2.34 2.12 1x3qA1 ILE 13 H -0.21 0.17 -0.14 -0.55 8.25 7.52 1x3qA1 ILE 13 HA -0.23 -0.43 0.32 -0.75 4.18 3.09 1x3qA1 ILE 13 HB -0.03 0.03 -0.15 -0.04 1.89 1.71 1x3qA1 ILE 13 HG12 -0.17 -0.08 -0.57 -0.04 1.49 0.63 1x3qA1 ILE 13 HG13 -0.32 0.14 -0.01 -0.04 1.21 0.99 1x3qA1 ILE 13 HG23 -0.07 -0.01 -0.25 -0.04 0.93 0.55 1x3qA1 ILE 13 HD13 -0.16 0.03 -0.05 -0.04 0.88 0.66 1x3qA1 VAL 14 H -0.15 -0.49 0.02 -0.55 8.24 7.06 1x3qA1 VAL 14 HA 0.24 0.27 0.86 -0.75 4.13 4.74 1x3qA1 VAL 14 HB -0.07 -0.20 -0.52 -0.04 2.12 1.28 1x3qA1 VAL 14 HG13 -0.41 -0.01 -0.11 -0.04 0.97 0.40 1x3qA1 VAL 14 HG23 0.03 0.03 -0.04 -0.04 0.95 0.93 1x3qA1 GLU 15 H -0.13 -0.41 0.15 -0.55 8.60 7.66 1x3qA1 GLU 15 HA 0.01 0.34 0.89 -0.75 4.29 4.77 1x3qA1 GLU 15 HB2 -0.23 -0.02 -0.06 -0.04 2.09 1.74 1x3qA1 GLU 15 HB3 -0.21 0.02 0.08 -0.04 1.99 1.84 1x3qA1 GLU 15 HG2 -0.03 -0.01 0.17 -0.04 2.34 2.42 1x3qA1 GLU 15 HG3 -0.17 0.15 0.04 -0.04 2.34 2.32 1x3qA1 LYS 16 H 0.02 0.38 0.21 -0.55 8.42 8.47 1x3qA1 LYS 16 HA 0.14 0.27 0.52 -0.75 4.32 4.50 1x3qA1 LYS 16 HB2 -1.45 -0.20 0.16 -0.04 1.87 0.35 1x3qA1 LYS 16 HB3 -0.56 0.17 -0.11 -0.04 1.79 1.25 1x3qA1 LYS 16 HG2 0.34 0.03 -0.23 -0.04 1.46 1.56 1x3qA1 LYS 16 HG3 0.09 0.04 -0.23 -0.04 1.46 1.31 1x3qA1 LYS 16 HD2 0.05 0.08 -0.12 -0.04 1.69 1.66 1x3qA1 LYS 16 HD3 0.23 -0.08 -0.02 -0.04 1.68 1.77 1x3qA1 LYS 16 HE2 0.32 0.04 0.13 -0.04 2.99 3.44 1x3qA1 LYS 16 HE3 0.19 0.06 -0.04 -0.04 2.99 3.15 1x3qA1 ARG 17 H -0.24 -0.02 0.12 -0.55 8.46 7.77 1x3qA1 ARG 17 HA 0.03 -0.04 0.43 -0.75 4.34 4.01 1x3qA1 ARG 17 HB2 0.09 0.21 0.51 -0.04 1.90 2.68 1x3qA1 ARG 17 HB3 0.07 0.04 0.09 -0.04 1.80 1.95 1x3qA1 ARG 17 HG2 0.10 -0.04 -0.08 -0.04 1.67 1.62 1x3qA1 ARG 17 HG3 0.08 -0.14 -0.69 -0.04 1.67 0.88 1x3qA1 ARG 17 HD2 0.12 0.03 -0.07 -0.04 3.22 3.26 1x3qA1 ARG 17 HD3 0.07 0.06 0.00 -0.04 3.22 3.31 1x3qA1 GLY 18 H 0.01 0.15 0.15 -0.55 8.43 8.18 1x3qA1 GLY 18 HA2 0.01 0.14 0.61 -0.51 4.01 4.26 1x3qA1 GLY 18 HA3 -0.10 0.11 0.50 -0.51 4.01 4.02 1x3qA1 LYS 19 H -0.06 0.13 0.22 -0.55 8.42 8.16 1x3qA1 LYS 19 HA -0.00 0.11 0.49 -0.75 4.32 4.16 1x3qA1 LYS 19 HB2 -0.03 -0.03 -0.05 -0.04 1.87 1.71 1x3qA1 LYS 19 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 1x3qA1 LYS 19 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 1x3qA1 LYS 19 HG3 -0.04 -0.01 0.09 -0.04 1.46 1.46 1x3qA1 LYS 19 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1x3qA1 LYS 19 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 1x3qA1 LYS 19 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1x3qA1 LYS 19 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.92 1x3qA1 GLY 20 H 0.00 0.17 0.16 -0.55 8.43 8.21 1x3qA1 GLY 20 HA2 0.01 0.09 0.35 -0.51 4.01 3.95 1x3qA1 GLY 20 HA3 0.01 0.05 0.34 -0.51 4.01 3.89 1x3qA1 LYS 21 H -0.01 0.02 -0.55 -0.55 8.42 7.33 1x3qA1 LYS 21 HA -0.01 0.20 0.84 -0.75 4.32 4.60 1x3qA1 LYS 21 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1x3qA1 LYS 21 HB3 -0.01 0.01 0.16 -0.04 1.79 1.90 1x3qA1 LYS 21 HG2 -0.00 0.08 -0.10 -0.04 1.46 1.39 1x3qA1 LYS 21 HG3 -0.00 -0.08 -0.25 -0.04 1.46 1.09 1x3qA1 LYS 21 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1x3qA1 LYS 21 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1x3qA1 LYS 21 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1x3qA1 LYS 21 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1x3qA1 ASP 22 H -0.03 0.61 -0.37 -0.55 8.40 8.07 1x3qA1 ASP 22 HA -0.07 -0.03 0.45 -0.75 4.63 4.23 1x3qA1 ASP 22 HB2 -0.06 0.28 0.00 -0.04 2.71 2.89 1x3qA1 ASP 22 HB3 -0.07 -0.18 0.02 -0.04 2.70 2.44 1x3qA1 VAL 23 H -0.08 0.16 0.17 -0.55 8.24 7.94 1x3qA1 VAL 23 HA -0.20 0.22 0.60 -0.75 4.13 3.99 1x3qA1 VAL 23 HB 0.09 -0.10 -0.07 -0.04 2.12 2.00 1x3qA1 VAL 23 HG13 -0.06 0.02 0.03 -0.04 0.97 0.92 1x3qA1 VAL 23 HG23 0.02 0.12 -0.34 -0.04 0.95 0.70 1x3qA1 GLU 24 H -0.44 0.26 0.05 -0.55 8.60 7.93 1x3qA1 GLU 24 HA -0.02 -0.04 0.25 -0.75 4.29 3.73 1x3qA1 GLU 24 HB2 -0.80 -0.02 -0.43 -0.04 2.09 0.79 1x3qA1 GLU 24 HB3 -0.29 -0.14 -0.39 -0.04 1.99 1.13 1x3qA1 GLU 24 HG2 -0.59 0.11 -0.89 -0.04 2.34 0.93 1x3qA1 GLU 24 HG3 -1.46 0.02 -0.49 -0.04 2.34 0.37 1x3qA1 TYR 25 H 0.22 0.24 -0.14 -0.55 8.29 8.05 1x3qA1 TYR 25 HA 0.22 0.41 0.99 -0.75 4.56 5.42 1x3qA1 TYR 25 HB2 -0.04 0.21 0.17 -0.04 3.06 3.36 1x3qA1 TYR 25 HB3 -0.03 0.03 0.06 -0.04 2.98 3.00 1x3qA1 TYR 25 HD2 0.02 -0.03 -0.24 -0.04 7.15 6.86 1x3qA1 TYR 25 HE2 0.04 -0.03 -0.32 -0.04 6.85 6.50 1x3qA1 LEU 26 H 0.08 0.29 -0.08 -0.55 8.37 8.11 1x3qA1 LEU 26 HA -0.46 -0.03 0.44 -0.75 4.35 3.54 1x3qA1 LEU 26 HB2 0.07 -0.26 -0.19 -0.04 1.64 1.21 1x3qA1 LEU 26 HB3 -0.52 0.08 0.17 -0.04 1.64 1.33 1x3qA1 LEU 26 HG -0.05 0.17 0.22 -0.04 1.64 1.95 1x3qA1 LEU 26 HD13 -0.04 0.02 0.06 -0.04 0.93 0.93 1x3qA1 LEU 26 HD23 -0.31 0.00 0.16 -0.04 0.89 0.71 1x3qA1 VAL 27 H -0.37 -0.16 0.16 -0.55 8.24 7.33 1x3qA1 VAL 27 HA -0.07 0.20 0.83 -0.75 4.13 4.34 1x3qA1 VAL 27 HB -0.24 -0.10 0.15 -0.04 2.12 1.90 1x3qA1 VAL 27 HG13 -0.19 0.06 0.06 -0.04 0.97 0.86 1x3qA1 VAL 27 HG23 -0.70 0.00 -0.25 -0.04 0.95 -0.04 1x3qA1 ARG 28 H -0.43 -0.05 -0.13 -0.55 8.46 7.30 1x3qA1 ARG 28 HA 0.14 0.45 0.81 -0.75 4.34 4.98 1x3qA1 ARG 28 HB2 0.10 -0.22 -0.26 -0.04 1.90 1.47 1x3qA1 ARG 28 HB3 0.05 0.22 -0.24 -0.04 1.80 1.79 1x3qA1 ARG 28 HG2 -0.06 0.33 -1.13 -0.04 1.67 0.76 1x3qA1 ARG 28 HG3 -0.20 -0.52 -0.15 -0.04 1.67 0.76 1x3qA1 ARG 28 HD2 -0.02 0.07 -0.18 -0.04 3.22 3.05 1x3qA1 ARG 28 HD3 -0.17 0.06 -0.66 -0.04 3.22 2.41 1x3qA1 TRP 29 H 0.40 -0.16 -0.09 -0.55 7.97 7.57 1x3qA1 TRP 29 HA 0.00 -0.00 -0.02 -0.75 4.62 3.85 1x3qA1 TRP 29 HB2 0.01 0.19 -0.08 -0.04 3.23 3.31 1x3qA1 TRP 29 HB3 0.01 -0.01 -0.09 -0.04 3.23 3.10 1x3qA1 TRP 29 HD1 0.03 0.11 -0.01 -0.04 7.22 7.31 1x3qA1 TRP 29 HE1 0.05 0.11 -0.03 -0.04 10.20 10.29 1x3qA1 TRP 29 HE3 -0.05 -0.11 -0.64 -0.04 7.59 6.76 1x3qA1 TRP 29 HZ2 0.06 0.47 -0.22 -0.04 7.44 7.70 1x3qA1 TRP 29 HZ3 -0.14 0.04 -0.26 -0.04 7.13 6.73 1x3qA1 TRP 29 HH2 -0.14 -0.36 0.03 -0.04 7.19 6.68 1x3qA1 LYS 30 H -0.98 -0.07 -0.12 -0.55 8.42 6.69 1x3qA1 LYS 30 HA -0.21 0.24 0.62 -0.75 4.32 4.22 1x3qA1 LYS 30 HB2 -1.17 -0.16 0.16 -0.04 1.87 0.66 1x3qA1 LYS 30 HB3 -0.44 0.11 0.08 -0.04 1.79 1.50 1x3qA1 LYS 30 HG2 -0.25 0.10 -0.03 -0.04 1.46 1.24 1x3qA1 LYS 30 HG3 -0.52 -0.10 -0.03 -0.04 1.46 0.77 1x3qA1 LYS 30 HD2 -0.48 -0.03 0.01 -0.04 1.69 1.15 1x3qA1 LYS 30 HD3 -0.28 0.04 0.00 -0.04 1.68 1.40 1x3qA1 LYS 30 HE2 -0.12 0.04 -0.01 -0.04 2.99 2.85 1x3qA1 LYS 30 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.77 1x3qA1 ASP 31 H -0.85 -0.02 0.00 -0.55 8.40 6.99 1x3qA1 ASP 31 HA -0.28 -0.02 0.23 -0.75 4.63 3.82 1x3qA1 ASP 31 HB2 -0.05 0.14 0.08 -0.04 2.71 2.84 1x3qA1 ASP 31 HB3 0.05 -0.24 -0.14 -0.04 2.70 2.33 1x3qA1 GLY 32 H -0.09 0.23 -0.01 -0.55 8.43 8.01 1x3qA1 GLY 32 HA2 -0.05 0.12 0.35 -0.51 4.01 3.92 1x3qA1 GLY 32 HA3 -0.07 0.08 0.50 -0.51 4.01 4.00 1x3qA1 GLY 33 H -0.08 0.05 0.07 -0.55 8.43 7.92 1x3qA1 GLY 33 HA2 -0.05 0.21 0.72 -0.51 4.01 4.38 1x3qA1 GLY 33 HA3 -0.05 -0.00 0.32 -0.51 4.01 3.77 1x3qA1 ASP 34 H -0.09 -0.04 0.08 -0.55 8.40 7.81 1x3qA1 ASP 34 HA -0.10 0.29 0.82 -0.75 4.63 4.88 1x3qA1 ASP 34 HB2 -0.08 0.02 0.02 -0.04 2.71 2.63 1x3qA1 ASP 34 HB3 -0.10 -0.08 0.19 -0.04 2.70 2.68 1x3qA1 CYS 35 H -0.26 0.19 0.15 -0.55 8.50 8.02 1x3qA1 CYS 35 HA -0.29 0.11 0.77 -0.75 4.58 4.42 1x3qA1 CYS 35 HB2 -1.29 0.07 0.05 -0.04 2.97 1.76 1x3qA1 CYS 35 HB3 -1.46 -0.15 0.03 -0.04 2.97 1.35 1x3qA1 GLU 36 H 0.08 0.07 0.18 -0.55 8.60 8.39 1x3qA1 GLU 36 HA 0.17 0.26 0.83 -0.75 4.29 4.80 1x3qA1 GLU 36 HB2 0.27 -0.02 0.13 -0.04 2.09 2.43 1x3qA1 GLU 36 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 1x3qA1 GLU 36 HG2 -0.05 -0.07 -0.05 -0.04 2.34 2.13 1x3qA1 GLU 36 HG3 -0.71 -0.14 -0.00 -0.04 2.34 1.44 1x3qA1 TRP 37 H -0.32 -0.09 -0.06 -0.55 7.97 6.95 1x3qA1 TRP 37 HA -0.08 0.10 0.39 -0.75 4.62 4.28 1x3qA1 TRP 37 HB2 -0.05 -0.23 -0.22 -0.04 3.23 2.68 1x3qA1 TRP 37 HB3 -0.18 -0.25 -0.18 -0.04 3.23 2.58 1x3qA1 TRP 37 HD1 -0.22 -0.00 -0.70 -0.04 7.22 6.26 1x3qA1 TRP 37 HE1 -0.16 0.08 -0.20 -0.04 10.20 9.88 1x3qA1 TRP 37 HE3 0.08 -0.00 -0.46 -0.04 7.59 7.17 1x3qA1 TRP 37 HZ2 -0.03 0.17 -0.09 -0.04 7.44 7.45 1x3qA1 TRP 37 HZ3 0.04 0.07 -0.17 -0.04 7.13 7.03 1x3qA1 TRP 37 HH2 0.01 0.04 -0.09 -0.04 7.19 7.11 1x3qA1 VAL 38 H 0.23 -0.04 -0.00 -0.55 8.24 7.87 1x3qA1 VAL 38 HA 0.14 0.32 0.94 -0.75 4.13 4.78 1x3qA1 VAL 38 HB 0.16 -0.13 0.16 -0.04 2.12 2.27 1x3qA1 VAL 38 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 1x3qA1 VAL 38 HG23 0.21 0.06 -0.12 -0.04 0.95 1.06 1x3qA1 LYS 39 H 0.10 0.18 0.19 -0.55 8.42 8.34 1x3qA1 LYS 39 HA -0.12 0.25 0.68 -0.75 4.32 4.38 1x3qA1 LYS 39 HB2 0.08 0.02 -0.02 -0.04 1.87 1.91 1x3qA1 LYS 39 HB3 0.04 -0.18 0.02 -0.04 1.79 1.63 1x3qA1 LYS 39 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.41 1x3qA1 LYS 39 HG3 -0.08 0.19 0.19 -0.04 1.46 1.72 1x3qA1 LYS 39 HD2 -0.04 0.07 -0.07 -0.04 1.69 1.61 1x3qA1 LYS 39 HD3 -0.01 -0.12 -0.61 -0.04 1.68 0.89 1x3qA1 LYS 39 HE2 -0.06 0.06 -0.06 -0.04 2.99 2.89 1x3qA1 LYS 39 HE3 -0.06 -0.10 -0.08 -0.04 2.99 2.71 1x3qA1 GLY 40 H -0.03 0.66 0.37 -0.55 8.43 8.89 1x3qA1 GLY 40 HA2 0.25 0.12 0.47 -0.51 4.01 4.34 1x3qA1 GLY 40 HA3 0.21 0.10 0.09 -0.51 4.01 3.89 1x3qA1 VAL 41 H 0.03 0.21 0.09 -0.55 8.24 8.03 1x3qA1 VAL 41 HA 0.00 -0.01 0.36 -0.75 4.13 3.73 1x3qA1 VAL 41 HB 0.01 0.03 0.13 -0.04 2.12 2.25 1x3qA1 VAL 41 HG13 0.03 -0.00 -0.03 -0.04 0.97 0.93 1x3qA1 VAL 41 HG23 0.01 0.04 -0.03 -0.04 0.95 0.94 1x3qA1 HIS 42 H 0.11 -0.06 -0.66 -0.55 8.41 7.27 1x3qA1 HIS 42 HA -0.01 0.18 0.59 -0.75 4.63 4.63 1x3qA1 HIS 42 HB2 -0.00 0.05 0.02 -0.04 3.26 3.29 1x3qA1 HIS 42 HB3 -0.00 -0.11 -0.01 -0.04 3.20 3.04 1x3qA1 HIS 42 HD2 -0.00 0.02 0.04 -0.04 6.97 6.98 1x3qA1 HIS 42 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1x3qA1 VAL 43 H -0.02 0.02 -0.23 -0.55 8.24 7.47 1x3qA1 VAL 43 HA -0.32 0.19 0.80 -0.75 4.13 4.04 1x3qA1 VAL 43 HB 0.06 -0.24 0.34 -0.04 2.12 2.23 1x3qA1 VAL 43 HG13 -0.08 -0.04 0.25 -0.04 0.97 1.05 1x3qA1 VAL 43 HG23 -0.05 -0.10 0.12 -0.04 0.95 0.87 1x3qA1 ALA 44 H -0.11 0.23 -0.71 -0.55 8.40 7.26 1x3qA1 ALA 44 HA -0.11 0.04 0.26 -0.75 4.34 3.78 1x3qA1 ALA 44 HB3 -0.15 0.02 0.01 -0.04 1.41 1.25 1x3qA1 GLU 45 H -0.07 0.26 -0.44 -0.55 8.60 7.80 1x3qA1 GLU 45 HA -0.21 0.05 0.19 -0.75 4.29 3.57 1x3qA1 GLU 45 HB2 0.08 -0.31 -0.24 -0.04 2.09 1.59 1x3qA1 GLU 45 HB3 0.00 0.07 -0.08 -0.04 1.99 1.94 1x3qA1 GLU 45 HG2 0.10 0.10 -0.40 -0.04 2.34 2.09 1x3qA1 GLU 45 HG3 0.31 -0.09 -0.14 -0.04 2.34 2.38 1x3qA1 ASP 46 H -0.09 0.15 -0.19 -0.55 8.40 7.71 1x3qA1 ASP 46 HA -0.06 0.13 0.51 -0.75 4.63 4.46 1x3qA1 ASP 46 HB2 -0.02 -0.00 0.03 -0.04 2.71 2.67 1x3qA1 ASP 46 HB3 -0.05 0.03 0.02 -0.04 2.70 2.66 1x3qA1 VAL 47 H -0.27 0.28 -0.86 -0.55 8.24 6.83 1x3qA1 VAL 47 HA -0.08 0.26 0.93 -0.75 4.13 4.48 1x3qA1 VAL 47 HB -0.17 0.13 0.10 -0.04 2.12 2.14 1x3qA1 VAL 47 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 1x3qA1 VAL 47 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.66 1x3qA1 ALA 48 H -0.49 0.48 0.16 -0.55 8.40 8.01 1x3qA1 ALA 48 HA -0.02 0.17 0.67 -0.75 4.34 4.40 1x3qA1 ALA 48 HB3 -0.34 0.04 0.08 -0.04 1.41 1.15 1x3qA1 LYS 49 H -0.30 0.20 -0.21 -0.55 8.42 7.56 1x3qA1 LYS 49 HA 0.45 0.01 0.37 -0.75 4.32 4.40 1x3qA1 LYS 49 HB2 0.15 0.02 -0.01 -0.04 1.87 1.99 1x3qA1 LYS 49 HB3 0.16 0.15 0.13 -0.04 1.79 2.18 1x3qA1 LYS 49 HG2 -0.05 -0.10 -0.09 -0.04 1.46 1.18 1x3qA1 LYS 49 HG3 0.02 0.01 -0.18 -0.04 1.46 1.26 1x3qA1 LYS 49 HD2 0.01 0.06 -0.04 -0.04 1.69 1.68 1x3qA1 LYS 49 HD3 0.04 0.03 -0.11 -0.04 1.68 1.60 1x3qA1 LYS 49 HE2 0.10 -0.02 -0.06 -0.04 2.99 2.96 1x3qA1 LYS 49 HE3 0.03 -0.09 -0.11 -0.04 2.99 2.77 1x3qA1 ASP 50 H 0.03 0.16 -0.47 -0.55 8.40 7.57 1x3qA1 ASP 50 HA 0.04 0.11 0.36 -0.75 4.63 4.39 1x3qA1 ASP 50 HB2 0.01 0.00 -0.03 -0.04 2.71 2.65 1x3qA1 ASP 50 HB3 0.01 0.10 -0.05 -0.04 2.70 2.73 1x3qA1 TYR 51 H 0.17 0.03 -0.56 -0.55 8.29 7.37 1x3qA1 TYR 51 HA -0.01 0.07 0.35 -0.75 4.56 4.21 1x3qA1 TYR 51 HB2 -0.00 0.02 0.13 -0.04 3.06 3.17 1x3qA1 TYR 51 HB3 0.09 0.16 0.18 -0.04 2.98 3.36 1x3qA1 TYR 51 HD2 0.07 -0.00 -0.21 -0.04 7.15 6.97 1x3qA1 TYR 51 HE2 -0.05 -0.01 -0.00 -0.04 6.85 6.75 1x3qA1 GLU 52 H 0.41 0.38 -0.12 -0.55 8.60 8.73 1x3qA1 GLU 52 HA 0.24 0.07 0.69 -0.75 4.29 4.54 1x3qA1 GLU 52 HB2 0.61 0.04 -0.07 -0.04 2.09 2.62 1x3qA1 GLU 52 HB3 0.35 -0.05 -0.00 -0.04 1.99 2.25 1x3qA1 GLU 52 HG2 0.37 -0.08 -0.06 -0.04 2.34 2.52 1x3qA1 GLU 52 HG3 0.28 0.06 0.03 -0.04 2.34 2.67 1x3qA1 ASP 53 H 0.23 0.16 -0.05 -0.55 8.40 8.19 1x3qA1 ASP 53 HA 0.21 0.03 0.16 -0.75 4.63 4.27 1x3qA1 ASP 53 HB2 0.17 -0.02 0.15 -0.04 2.71 2.97 1x3qA1 ASP 53 HB3 0.10 0.02 0.01 -0.04 2.70 2.78 1x3qA1 GLY 54 H 0.06 0.06 -0.90 -0.55 8.43 7.11 1x3qA1 GLY 54 HA2 -0.06 0.05 0.52 -0.51 4.01 4.01 1x3qA1 GLY 54 HA3 -0.04 0.02 0.20 -0.51 4.01 3.68 1x3qA1 LEU 55 H -0.02 0.10 -0.15 -0.55 8.37 7.75 1x3qA1 LEU 55 HA -0.03 0.01 0.49 -0.75 4.35 4.06 1x3qA1 LEU 55 HB2 -0.07 -0.04 0.41 -0.04 1.64 1.90 1x3qA1 LEU 55 HB3 -0.12 -0.17 0.23 -0.04 1.64 1.54 1x3qA1 LEU 55 HG -0.30 0.24 0.24 -0.04 1.64 1.79 1x3qA1 LEU 55 HD13 -0.75 -0.06 0.10 -0.04 0.93 0.19 1x3qA1 LEU 55 HD23 -0.19 -0.03 0.06 -0.04 0.89 0.69 1x3qA1 GLU 56 H 0.18 -0.00 0.09 -0.55 8.60 8.33 1x3qA1 GLU 56 HA 0.15 0.34 0.48 -0.75 4.29 4.51 1x3qA1 GLU 56 HB2 0.41 -0.19 0.01 -0.04 2.09 2.27 1x3qA1 GLU 56 HB3 0.32 -0.09 0.10 -0.04 1.99 2.28 1x3qA1 GLU 56 HG2 0.10 0.04 -0.01 -0.04 2.34 2.43 1x3qA1 GLU 56 HG3 0.12 -0.01 -0.34 -0.04 2.34 2.06 1x3qA1 TYR 57 H 0.21 0.72 -0.30 -0.55 8.29 8.37 1x3qA1 TYR 57 HA 0.06 0.09 0.09 -0.75 4.56 4.04 1x3qA1 TYR 57 HB2 0.03 0.25 0.06 -0.04 3.06 3.36 1x3qA1 TYR 57 HB3 0.03 -0.05 0.08 -0.04 2.98 3.00 1x3qA1 TYR 57 HD2 0.03 0.04 0.06 -0.04 7.15 7.24 1x3qA1 TYR 57 HE2 0.02 -0.06 0.01 -0.04 6.85 6.78