============================================================================= 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 -22.034 9.276 3.140 -99.200 -91.000 TYR 7 0.840 -15.642 3.850 0.572 -99.200 -91.000 TYR 25 0.840 -4.815 3.470 -2.013 -99.200 -91.000 TRP 29 1.040 -10.578 -8.030 -0.814 -99.200 -91.000 TRP6 29 1.020 -10.280 -6.683 1.099 -99.200 -91.000 TRP 37 1.040 -6.193 -0.808 3.151 -99.200 -91.000 TRP6 37 1.020 -6.634 -0.490 5.442 -99.200 -91.000 HIS 42 0.900 2.913 -3.976 -5.722 -99.200 -91.000 TYR 51 0.840 -14.331 4.930 -4.574 -99.200 -91.000 TYR 57 0.840 -10.875 15.620 3.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA12 GLY 1 HA2 0.08 -0.16 0.24 -0.51 4.01 3.66 1x3qA12 GLY 1 HA3 0.05 0.01 0.16 -0.51 4.01 3.71 1x3qA12 SER 2 H 0.02 0.01 0.06 -0.55 8.46 8.01 1x3qA12 SER 2 HA -0.03 0.20 0.51 -0.75 4.49 4.42 1x3qA12 SER 2 HB2 0.00 -0.15 -0.21 -0.04 3.95 3.54 1x3qA12 SER 2 HB3 0.11 0.42 0.18 -0.04 3.93 4.60 1x3qA12 GLN 3 H -0.24 0.17 0.15 -0.55 8.47 8.00 1x3qA12 GLN 3 HA -0.72 0.03 0.33 -0.75 4.36 3.24 1x3qA12 GLN 3 HB2 -0.15 -0.03 0.01 -0.04 2.15 1.94 1x3qA12 GLN 3 HB3 -0.18 0.24 -0.16 -0.04 2.02 1.88 1x3qA12 GLN 3 HG2 -0.23 -0.03 0.21 -0.04 2.40 2.31 1x3qA12 GLN 3 HG3 -0.12 -0.01 0.07 -0.04 2.39 2.29 1x3qA12 GLN 3 HE21 -0.10 0.00 0.04 -0.04 6.97 6.87 1x3qA12 GLN 3 HE22 -0.09 -0.02 0.05 -0.04 7.69 7.59 1x3qA12 VAL 4 H -0.50 -0.07 -0.55 -0.55 8.24 6.58 1x3qA12 VAL 4 HA -0.48 0.25 0.95 -0.75 4.13 4.09 1x3qA12 VAL 4 HB -0.26 -0.04 -0.08 -0.04 2.12 1.69 1x3qA12 VAL 4 HG13 -0.92 -0.01 -0.02 -0.04 0.97 -0.03 1x3qA12 VAL 4 HG23 -0.51 0.12 -0.03 -0.04 0.95 0.49 1x3qA12 PHE 5 H -0.29 -0.06 0.02 -0.55 8.34 7.46 1x3qA12 PHE 5 HA 0.28 0.11 0.28 -0.75 4.62 4.53 1x3qA12 PHE 5 HB2 0.08 0.08 0.02 -0.04 3.15 3.29 1x3qA12 PHE 5 HB3 0.07 0.03 0.09 -0.04 3.06 3.22 1x3qA12 PHE 5 HD2 0.03 0.13 -0.26 -0.04 7.28 7.14 1x3qA12 PHE 5 HE2 0.01 0.03 -0.03 -0.04 7.38 7.36 1x3qA12 PHE 5 HZ 0.00 0.04 -0.00 -0.04 7.32 7.32 1x3qA12 GLU 6 H -0.33 -0.10 -0.96 -0.55 8.60 6.66 1x3qA12 GLU 6 HA 0.28 0.02 0.36 -0.75 4.29 4.19 1x3qA12 GLU 6 HB2 0.06 0.05 0.03 -0.04 2.09 2.19 1x3qA12 GLU 6 HB3 0.02 -0.10 -0.00 -0.04 1.99 1.87 1x3qA12 GLU 6 HG2 -0.26 -0.06 -0.11 -0.04 2.34 1.87 1x3qA12 GLU 6 HG3 -0.07 0.09 -0.00 -0.04 2.34 2.32 1x3qA12 TYR 7 H -0.11 0.31 0.01 -0.55 8.29 7.95 1x3qA12 TYR 7 HA 0.08 -0.05 0.33 -0.75 4.56 4.16 1x3qA12 TYR 7 HB2 0.09 0.24 -0.61 -0.04 3.06 2.74 1x3qA12 TYR 7 HB3 0.07 -0.19 0.15 -0.04 2.98 2.98 1x3qA12 TYR 7 HD2 0.11 -0.17 -0.03 -0.04 7.15 7.02 1x3qA12 TYR 7 HE2 0.20 0.00 0.02 -0.04 6.85 7.03 1x3qA12 ALA 8 H 0.35 -0.04 0.19 -0.55 8.40 8.36 1x3qA12 ALA 8 HA 0.13 -0.01 0.34 -0.75 4.34 4.04 1x3qA12 ALA 8 HB3 0.09 0.07 0.20 -0.04 1.41 1.73 1x3qA12 GLU 9 H 0.18 -0.02 0.05 -0.55 8.60 8.27 1x3qA12 GLU 9 HA 0.06 0.22 0.30 -0.75 4.29 4.11 1x3qA12 GLU 9 HB2 0.02 -0.30 -0.10 -0.04 2.09 1.67 1x3qA12 GLU 9 HB3 0.04 0.17 0.04 -0.04 1.99 2.20 1x3qA12 GLU 9 HG2 0.12 -0.31 -0.21 -0.04 2.34 1.90 1x3qA12 GLU 9 HG3 0.01 0.34 -0.44 -0.04 2.34 2.21 1x3qA12 VAL 10 H 0.11 -0.05 -0.43 -0.55 8.24 7.32 1x3qA12 VAL 10 HA 0.16 0.22 -0.44 -0.75 4.13 3.32 1x3qA12 VAL 10 HB 0.08 0.06 -0.14 -0.04 2.12 2.08 1x3qA12 VAL 10 HG13 0.05 0.03 -0.08 -0.04 0.97 0.93 1x3qA12 VAL 10 HG23 0.08 -0.02 0.15 -0.04 0.95 1.12 1x3qA12 ASP 11 H 0.07 -0.26 -0.37 -0.55 8.40 7.29 1x3qA12 ASP 11 HA 0.08 -0.05 0.28 -0.75 4.63 4.20 1x3qA12 ASP 11 HB2 0.07 0.27 0.48 -0.04 2.71 3.48 1x3qA12 ASP 11 HB3 0.03 0.13 -0.28 -0.04 2.70 2.53 1x3qA12 GLU 12 H -0.02 -0.00 -0.22 -0.55 8.60 7.81 1x3qA12 GLU 12 HA -0.12 0.25 0.90 -0.75 4.29 4.57 1x3qA12 GLU 12 HB2 -0.10 -0.00 0.16 -0.04 2.09 2.11 1x3qA12 GLU 12 HB3 -0.17 0.06 0.14 -0.04 1.99 1.98 1x3qA12 GLU 12 HG2 -0.06 0.08 -0.15 -0.04 2.34 2.17 1x3qA12 GLU 12 HG3 -0.03 -0.05 -0.35 -0.04 2.34 1.87 1x3qA12 ILE 13 H -0.22 0.12 -0.14 -0.55 8.25 7.46 1x3qA12 ILE 13 HA -0.25 -0.44 0.36 -0.75 4.18 3.10 1x3qA12 ILE 13 HB 0.05 0.01 -0.09 -0.04 1.89 1.81 1x3qA12 ILE 13 HG12 -0.09 0.02 -0.06 -0.04 1.49 1.32 1x3qA12 ILE 13 HG13 -0.24 0.09 -0.61 -0.04 1.21 0.41 1x3qA12 ILE 13 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.72 1x3qA12 ILE 13 HD13 -0.17 0.02 -0.07 -0.04 0.88 0.63 1x3qA12 VAL 14 H -0.17 -0.48 0.07 -0.55 8.24 7.11 1x3qA12 VAL 14 HA 0.33 0.32 0.91 -0.75 4.13 4.94 1x3qA12 VAL 14 HB -0.04 -0.26 -0.73 -0.04 2.12 1.06 1x3qA12 VAL 14 HG13 -0.25 0.03 -0.14 -0.04 0.97 0.57 1x3qA12 VAL 14 HG23 0.19 0.06 0.10 -0.04 0.95 1.26 1x3qA12 GLU 15 H -0.16 -0.40 0.08 -0.55 8.60 7.58 1x3qA12 GLU 15 HA -0.04 0.39 0.92 -0.75 4.29 4.81 1x3qA12 GLU 15 HB2 -0.31 -0.08 -0.03 -0.04 2.09 1.62 1x3qA12 GLU 15 HB3 0.33 0.02 0.14 -0.04 1.99 2.44 1x3qA12 GLU 15 HG2 0.19 0.04 0.16 -0.04 2.34 2.68 1x3qA12 GLU 15 HG3 -0.09 0.14 0.02 -0.04 2.34 2.37 1x3qA12 LYS 16 H 0.45 0.36 0.23 -0.55 8.42 8.91 1x3qA12 LYS 16 HA -0.14 0.30 0.55 -0.75 4.32 4.28 1x3qA12 LYS 16 HB2 0.00 -0.15 0.11 -0.04 1.87 1.79 1x3qA12 LYS 16 HB3 0.34 0.18 0.04 -0.04 1.79 2.31 1x3qA12 LYS 16 HG2 0.28 -0.11 -0.07 -0.04 1.46 1.52 1x3qA12 LYS 16 HG3 0.22 -0.05 -0.50 -0.04 1.46 1.09 1x3qA12 LYS 16 HD2 0.11 0.03 -0.23 -0.04 1.69 1.55 1x3qA12 LYS 16 HD3 0.10 -0.02 -0.29 -0.04 1.68 1.43 1x3qA12 LYS 16 HE2 0.17 -0.07 -0.10 -0.04 2.99 2.95 1x3qA12 LYS 16 HE3 0.15 0.06 -0.14 -0.04 2.99 3.01 1x3qA12 ARG 17 H -0.54 0.00 0.11 -0.55 8.46 7.48 1x3qA12 ARG 17 HA -0.20 -0.07 0.43 -0.75 4.34 3.75 1x3qA12 ARG 17 HB2 -0.08 0.28 0.03 -0.04 1.90 2.10 1x3qA12 ARG 17 HB3 -0.11 0.07 0.05 -0.04 1.80 1.77 1x3qA12 ARG 17 HG2 0.03 -0.14 -0.08 -0.04 1.67 1.44 1x3qA12 ARG 17 HG3 0.04 0.10 -0.09 -0.04 1.67 1.67 1x3qA12 ARG 17 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 1x3qA12 ARG 17 HD3 -0.02 0.07 0.00 -0.04 3.22 3.23 1x3qA12 GLY 18 H -0.22 0.15 0.12 -0.55 8.43 7.93 1x3qA12 GLY 18 HA2 -0.41 0.16 0.60 -0.51 4.01 3.84 1x3qA12 GLY 18 HA3 -0.41 0.02 0.46 -0.51 4.01 3.57 1x3qA12 LYS 19 H -0.19 0.11 0.18 -0.55 8.42 7.96 1x3qA12 LYS 19 HA -0.09 0.06 0.37 -0.75 4.32 3.91 1x3qA12 LYS 19 HB2 -0.07 -0.03 -0.06 -0.04 1.87 1.67 1x3qA12 LYS 19 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.73 1x3qA12 LYS 19 HG2 -0.11 0.00 0.10 -0.04 1.46 1.41 1x3qA12 LYS 19 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 1x3qA12 LYS 19 HD2 -0.05 0.01 0.04 -0.04 1.69 1.65 1x3qA12 LYS 19 HD3 -0.09 -0.01 0.02 -0.04 1.68 1.56 1x3qA12 LYS 19 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.94 1x3qA12 LYS 19 HE3 -0.06 -0.00 -0.00 -0.04 2.99 2.88 1x3qA12 GLY 20 H -0.05 0.15 0.17 -0.55 8.43 8.15 1x3qA12 GLY 20 HA2 -0.04 0.12 0.38 -0.51 4.01 3.96 1x3qA12 GLY 20 HA3 -0.03 0.04 0.35 -0.51 4.01 3.86 1x3qA12 LYS 21 H -0.04 -0.01 -0.61 -0.55 8.42 7.20 1x3qA12 LYS 21 HA -0.03 0.21 0.80 -0.75 4.32 4.56 1x3qA12 LYS 21 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 1x3qA12 LYS 21 HB3 -0.02 0.01 0.16 -0.04 1.79 1.90 1x3qA12 LYS 21 HG2 -0.02 0.09 -0.08 -0.04 1.46 1.41 1x3qA12 LYS 21 HG3 -0.02 -0.09 -0.33 -0.04 1.46 0.98 1x3qA12 LYS 21 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1x3qA12 LYS 21 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1x3qA12 LYS 21 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1x3qA12 LYS 21 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 1x3qA12 ASP 22 H -0.06 0.62 -0.36 -0.55 8.40 8.04 1x3qA12 ASP 22 HA -0.05 -0.02 0.42 -0.75 4.63 4.22 1x3qA12 ASP 22 HB2 -0.04 0.26 -0.15 -0.04 2.71 2.74 1x3qA12 ASP 22 HB3 -0.08 -0.13 0.01 -0.04 2.70 2.46 1x3qA12 VAL 23 H -0.06 0.15 0.13 -0.55 8.24 7.91 1x3qA12 VAL 23 HA -0.27 0.17 0.74 -0.75 4.13 4.02 1x3qA12 VAL 23 HB 0.08 -0.11 -0.03 -0.04 2.12 2.02 1x3qA12 VAL 23 HG13 -0.17 0.01 0.01 -0.04 0.97 0.78 1x3qA12 VAL 23 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.80 1x3qA12 GLU 24 H -0.59 0.32 -0.03 -0.55 8.60 7.75 1x3qA12 GLU 24 HA 0.06 0.03 0.36 -0.75 4.29 3.99 1x3qA12 GLU 24 HB2 0.18 -0.10 -0.27 -0.04 2.09 1.86 1x3qA12 GLU 24 HB3 0.04 -0.08 -0.38 -0.04 1.99 1.53 1x3qA12 GLU 24 HG2 -0.69 0.09 -0.26 -0.04 2.34 1.43 1x3qA12 GLU 24 HG3 0.03 0.05 -0.43 -0.04 2.34 1.96 1x3qA12 TYR 25 H 0.30 0.32 -0.08 -0.55 8.29 8.28 1x3qA12 TYR 25 HA 0.31 0.20 0.84 -0.75 4.56 5.16 1x3qA12 TYR 25 HB2 0.01 0.24 0.25 -0.04 3.06 3.52 1x3qA12 TYR 25 HB3 0.04 0.08 0.11 -0.04 2.98 3.17 1x3qA12 TYR 25 HD2 0.07 0.06 -0.13 -0.04 7.15 7.10 1x3qA12 TYR 25 HE2 0.02 -0.09 -0.10 -0.04 6.85 6.65 1x3qA12 LEU 26 H 0.02 0.21 -0.19 -0.55 8.37 7.86 1x3qA12 LEU 26 HA -0.58 -0.10 0.47 -0.75 4.35 3.39 1x3qA12 LEU 26 HB2 -0.97 0.04 0.10 -0.04 1.64 0.77 1x3qA12 LEU 26 HB3 -0.36 0.33 0.41 -0.04 1.64 1.97 1x3qA12 LEU 26 HG 0.12 -0.20 -0.14 -0.04 1.64 1.38 1x3qA12 LEU 26 HD13 0.11 0.08 -0.02 -0.04 0.93 1.05 1x3qA12 LEU 26 HD23 0.08 -0.08 -0.07 -0.04 0.89 0.78 1x3qA12 VAL 27 H -0.53 -0.16 0.19 -0.55 8.24 7.18 1x3qA12 VAL 27 HA -0.11 0.19 0.79 -0.75 4.13 4.25 1x3qA12 VAL 27 HB -0.44 -0.14 0.09 -0.04 2.12 1.59 1x3qA12 VAL 27 HG13 -0.43 0.07 0.09 -0.04 0.97 0.65 1x3qA12 VAL 27 HG23 -1.97 0.10 -0.26 -0.04 0.95 -1.22 1x3qA12 ARG 28 H -0.44 -0.05 0.04 -0.55 8.46 7.46 1x3qA12 ARG 28 HA 0.15 0.44 0.91 -0.75 4.34 5.09 1x3qA12 ARG 28 HB2 0.10 -0.15 -0.16 -0.04 1.90 1.65 1x3qA12 ARG 28 HB3 0.09 0.15 -0.14 -0.04 1.80 1.86 1x3qA12 ARG 28 HG2 -0.05 0.33 -0.85 -0.04 1.67 1.06 1x3qA12 ARG 28 HG3 -0.21 -0.50 -0.01 -0.04 1.67 0.91 1x3qA12 ARG 28 HD2 -0.01 0.12 -0.04 -0.04 3.22 3.25 1x3qA12 ARG 28 HD3 -0.18 0.07 -0.43 -0.04 3.22 2.63 1x3qA12 TRP 29 H 0.40 -0.14 0.01 -0.55 7.97 7.69 1x3qA12 TRP 29 HA -0.02 0.10 -0.06 -0.75 4.62 3.89 1x3qA12 TRP 29 HB2 -0.02 0.19 -0.07 -0.04 3.23 3.30 1x3qA12 TRP 29 HB3 -0.02 0.00 -0.01 -0.04 3.23 3.17 1x3qA12 TRP 29 HD1 -0.01 0.11 -0.00 -0.04 7.22 7.28 1x3qA12 TRP 29 HE1 -0.00 0.11 -0.01 -0.04 10.20 10.25 1x3qA12 TRP 29 HE3 -0.09 -0.12 -0.46 -0.04 7.59 6.88 1x3qA12 TRP 29 HZ2 -0.03 0.49 -0.05 -0.04 7.44 7.81 1x3qA12 TRP 29 HZ3 -0.23 0.03 -0.20 -0.04 7.13 6.68 1x3qA12 TRP 29 HH2 -0.22 -0.26 -0.08 -0.04 7.19 6.59 1x3qA12 LYS 30 H -0.90 -0.09 -0.06 -0.55 8.42 6.82 1x3qA12 LYS 30 HA -0.22 0.24 0.64 -0.75 4.32 4.23 1x3qA12 LYS 30 HB2 -0.61 0.02 0.02 -0.04 1.87 1.26 1x3qA12 LYS 30 HB3 -1.22 -0.12 0.05 -0.04 1.79 0.46 1x3qA12 LYS 30 HG2 -0.38 -0.01 -0.07 -0.04 1.46 0.97 1x3qA12 LYS 30 HG3 -0.35 -0.01 -0.33 -0.04 1.46 0.72 1x3qA12 LYS 30 HD2 -0.18 0.10 0.05 -0.04 1.69 1.62 1x3qA12 LYS 30 HD3 -0.20 -0.01 -0.01 -0.04 1.68 1.42 1x3qA12 LYS 30 HE2 -0.14 -0.03 -0.06 -0.04 2.99 2.72 1x3qA12 LYS 30 HE3 -0.11 0.03 -0.02 -0.04 2.99 2.85 1x3qA12 ASP 31 H -0.96 -0.19 -0.15 -0.55 8.40 6.55 1x3qA12 ASP 31 HA -0.24 -0.02 0.28 -0.75 4.63 3.89 1x3qA12 ASP 31 HB2 0.09 -0.20 -0.00 -0.04 2.71 2.56 1x3qA12 ASP 31 HB3 0.25 -0.07 -0.46 -0.04 2.70 2.38 1x3qA12 GLY 32 H -0.09 -0.00 0.10 -0.55 8.43 7.89 1x3qA12 GLY 32 HA2 -0.03 0.16 0.55 -0.51 4.01 4.19 1x3qA12 GLY 32 HA3 -0.05 0.07 0.34 -0.51 4.01 3.86 1x3qA12 GLY 33 H -0.06 0.04 0.18 -0.55 8.43 8.05 1x3qA12 GLY 33 HA2 -0.02 0.22 0.76 -0.51 4.01 4.46 1x3qA12 GLY 33 HA3 -0.03 0.01 0.34 -0.51 4.01 3.82 1x3qA12 ASP 34 H -0.06 -0.03 0.14 -0.55 8.40 7.90 1x3qA12 ASP 34 HA -0.02 0.26 0.82 -0.75 4.63 4.94 1x3qA12 ASP 34 HB2 -0.01 0.01 -0.09 -0.04 2.71 2.58 1x3qA12 ASP 34 HB3 -0.02 0.02 -0.05 -0.04 2.70 2.61 1x3qA12 CYS 35 H 0.01 0.18 0.15 -0.55 8.50 8.28 1x3qA12 CYS 35 HA -0.22 0.10 0.74 -0.75 4.58 4.45 1x3qA12 CYS 35 HB2 0.08 0.05 0.11 -0.04 2.97 3.17 1x3qA12 CYS 35 HB3 -1.51 -0.11 0.09 -0.04 2.97 1.40 1x3qA12 GLU 36 H 0.08 0.08 0.18 -0.55 8.60 8.40 1x3qA12 GLU 36 HA 0.17 0.28 0.91 -0.75 4.29 4.89 1x3qA12 GLU 36 HB2 0.09 -0.04 0.19 -0.04 2.09 2.29 1x3qA12 GLU 36 HB3 -0.04 0.08 0.10 -0.04 1.99 2.09 1x3qA12 GLU 36 HG2 -0.17 0.02 -0.43 -0.04 2.34 1.72 1x3qA12 GLU 36 HG3 -0.91 -0.19 -0.01 -0.04 2.34 1.20 1x3qA12 TRP 37 H 0.25 -0.02 -0.08 -0.55 7.97 7.57 1x3qA12 TRP 37 HA 0.00 0.15 0.35 -0.75 4.62 4.36 1x3qA12 TRP 37 HB2 0.01 0.09 -0.22 -0.04 3.23 3.07 1x3qA12 TRP 37 HB3 -0.04 -0.28 -0.14 -0.04 3.23 2.73 1x3qA12 TRP 37 HD1 -0.18 -0.28 -0.87 -0.04 7.22 5.85 1x3qA12 TRP 37 HE1 -0.20 -0.02 -0.38 -0.04 10.20 9.56 1x3qA12 TRP 37 HE3 0.03 0.01 -0.13 -0.04 7.59 7.46 1x3qA12 TRP 37 HZ2 -0.07 -0.01 0.10 -0.04 7.44 7.43 1x3qA12 TRP 37 HZ3 0.01 0.03 -0.01 -0.04 7.13 7.11 1x3qA12 TRP 37 HH2 -0.02 0.06 0.03 -0.04 7.19 7.22 1x3qA12 VAL 38 H 0.28 -0.11 0.00 -0.55 8.24 7.86 1x3qA12 VAL 38 HA 0.18 0.22 0.66 -0.75 4.13 4.43 1x3qA12 VAL 38 HB 0.15 -0.08 0.03 -0.04 2.12 2.18 1x3qA12 VAL 38 HG13 0.11 -0.00 -0.05 -0.04 0.97 0.99 1x3qA12 VAL 38 HG23 0.23 0.03 -0.24 -0.04 0.95 0.93 1x3qA12 LYS 39 H 0.15 0.18 0.15 -0.55 8.42 8.35 1x3qA12 LYS 39 HA 0.08 0.16 0.56 -0.75 4.32 4.37 1x3qA12 LYS 39 HB2 0.28 -0.19 0.00 -0.04 1.87 1.92 1x3qA12 LYS 39 HB3 0.24 0.24 -0.02 -0.04 1.79 2.21 1x3qA12 LYS 39 HG2 0.15 -0.07 -0.17 -0.04 1.46 1.33 1x3qA12 LYS 39 HG3 0.18 -0.04 -0.03 -0.04 1.46 1.53 1x3qA12 LYS 39 HD2 0.07 0.07 -0.07 -0.04 1.69 1.71 1x3qA12 LYS 39 HD3 0.15 -0.04 -0.06 -0.04 1.68 1.69 1x3qA12 LYS 39 HE2 0.24 -0.01 -0.06 -0.04 2.99 3.13 1x3qA12 LYS 39 HE3 0.10 0.04 -0.14 -0.04 2.99 2.95 1x3qA12 GLY 40 H 0.04 0.44 0.36 -0.55 8.43 8.73 1x3qA12 GLY 40 HA2 0.33 0.18 0.77 -0.51 4.01 4.78 1x3qA12 GLY 40 HA3 0.33 0.11 0.12 -0.51 4.01 4.06 1x3qA12 VAL 41 H -0.04 0.21 0.17 -0.55 8.24 8.03 1x3qA12 VAL 41 HA -0.07 -0.06 0.41 -0.75 4.13 3.66 1x3qA12 VAL 41 HB -0.42 -0.00 0.13 -0.04 2.12 1.79 1x3qA12 VAL 41 HG13 -0.14 0.04 -0.02 -0.04 0.97 0.81 1x3qA12 VAL 41 HG23 -0.08 0.01 0.11 -0.04 0.95 0.96 1x3qA12 HIS 42 H -0.26 -0.01 -0.36 -0.55 8.41 7.24 1x3qA12 HIS 42 HA 0.01 0.16 0.49 -0.75 4.63 4.54 1x3qA12 HIS 42 HB2 0.03 -0.02 -0.08 -0.04 3.26 3.16 1x3qA12 HIS 42 HB3 0.02 0.09 0.01 -0.04 3.20 3.28 1x3qA12 HIS 42 HD2 0.01 0.06 -0.03 -0.04 6.97 6.97 1x3qA12 HIS 42 HE1 0.02 0.05 0.01 -0.04 7.75 7.79 1x3qA12 VAL 43 H 0.10 -0.15 -0.65 -0.55 8.24 6.98 1x3qA12 VAL 43 HA 0.04 0.18 0.72 -0.75 4.13 4.31 1x3qA12 VAL 43 HB 0.13 -0.05 0.40 -0.04 2.12 2.56 1x3qA12 VAL 43 HG13 0.01 -0.01 0.25 -0.04 0.97 1.18 1x3qA12 VAL 43 HG23 0.08 -0.09 0.02 -0.04 0.95 0.92 1x3qA12 ALA 44 H -0.00 0.23 -0.71 -0.55 8.40 7.38 1x3qA12 ALA 44 HA -0.07 0.01 0.33 -0.75 4.34 3.86 1x3qA12 ALA 44 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 1x3qA12 GLU 45 H -0.08 0.20 -0.14 -0.55 8.60 8.03 1x3qA12 GLU 45 HA -0.25 0.01 0.16 -0.75 4.29 3.46 1x3qA12 GLU 45 HB2 0.04 -0.16 -0.37 -0.04 2.09 1.56 1x3qA12 GLU 45 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 1x3qA12 GLU 45 HG2 0.07 0.08 -0.41 -0.04 2.34 2.04 1x3qA12 GLU 45 HG3 0.30 -0.10 -0.14 -0.04 2.34 2.36 1x3qA12 ASP 46 H -0.12 0.16 -0.05 -0.55 8.40 7.85 1x3qA12 ASP 46 HA -0.10 0.08 0.42 -0.75 4.63 4.27 1x3qA12 ASP 46 HB2 -0.06 0.03 0.00 -0.04 2.71 2.64 1x3qA12 ASP 46 HB3 -0.04 0.08 0.10 -0.04 2.70 2.80 1x3qA12 VAL 47 H -0.25 0.06 -0.98 -0.55 8.24 6.51 1x3qA12 VAL 47 HA -0.08 0.19 0.65 -0.75 4.13 4.13 1x3qA12 VAL 47 HB -0.14 0.14 0.06 -0.04 2.12 2.13 1x3qA12 VAL 47 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.80 1x3qA12 VAL 47 HG23 -0.08 -0.02 -0.09 -0.04 0.95 0.72 1x3qA12 ALA 48 H -0.47 0.44 0.05 -0.55 8.40 7.87 1x3qA12 ALA 48 HA -0.02 0.17 0.60 -0.75 4.34 4.34 1x3qA12 ALA 48 HB3 -0.12 0.05 0.12 -0.04 1.41 1.43 1x3qA12 LYS 49 H -0.49 0.38 -0.03 -0.55 8.42 7.72 1x3qA12 LYS 49 HA 0.46 -0.02 0.33 -0.75 4.32 4.34 1x3qA12 LYS 49 HB2 0.34 0.03 0.10 -0.04 1.87 2.29 1x3qA12 LYS 49 HB3 0.06 0.04 0.00 -0.04 1.79 1.86 1x3qA12 LYS 49 HG2 0.13 0.07 -0.25 -0.04 1.46 1.37 1x3qA12 LYS 49 HG3 0.23 -0.05 -0.01 -0.04 1.46 1.59 1x3qA12 LYS 49 HD2 0.10 0.06 -0.06 -0.04 1.69 1.75 1x3qA12 LYS 49 HD3 0.19 -0.09 -0.04 -0.04 1.68 1.71 1x3qA12 LYS 49 HE2 0.05 0.07 -0.11 -0.04 2.99 2.97 1x3qA12 LYS 49 HE3 0.05 0.01 -0.06 -0.04 2.99 2.96 1x3qA12 ASP 50 H 0.03 0.21 -0.46 -0.55 8.40 7.63 1x3qA12 ASP 50 HA 0.05 0.06 0.19 -0.75 4.63 4.18 1x3qA12 ASP 50 HB2 0.03 0.13 -0.07 -0.04 2.71 2.77 1x3qA12 ASP 50 HB3 0.02 0.03 -0.02 -0.04 2.70 2.69 1x3qA12 TYR 51 H 0.20 0.22 -0.81 -0.55 8.29 7.35 1x3qA12 TYR 51 HA 0.02 0.05 0.39 -0.75 4.56 4.27 1x3qA12 TYR 51 HB2 0.04 -0.02 0.18 -0.04 3.06 3.22 1x3qA12 TYR 51 HB3 0.14 0.05 0.17 -0.04 2.98 3.30 1x3qA12 TYR 51 HD2 0.14 -0.02 -0.07 -0.04 7.15 7.16 1x3qA12 TYR 51 HE2 -0.20 -0.03 0.05 -0.04 6.85 6.63 1x3qA12 GLU 52 H 0.35 0.32 -0.07 -0.55 8.60 8.66 1x3qA12 GLU 52 HA 0.27 0.00 0.64 -0.75 4.29 4.45 1x3qA12 GLU 52 HB2 0.43 0.01 -0.10 -0.04 2.09 2.39 1x3qA12 GLU 52 HB3 0.26 -0.12 -0.02 -0.04 1.99 2.07 1x3qA12 GLU 52 HG2 0.38 -0.00 -0.00 -0.04 2.34 2.68 1x3qA12 GLU 52 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 1x3qA12 ASP 53 H 0.23 0.06 0.07 -0.55 8.40 8.21 1x3qA12 ASP 53 HA 0.20 0.07 0.17 -0.75 4.63 4.32 1x3qA12 ASP 53 HB2 0.18 -0.18 0.06 -0.04 2.71 2.74 1x3qA12 ASP 53 HB3 0.12 -0.03 -0.36 -0.04 2.70 2.39 1x3qA12 GLY 54 H 0.11 0.06 -1.02 -0.55 8.43 7.02 1x3qA12 GLY 54 HA2 -0.02 0.07 0.71 -0.51 4.01 4.26 1x3qA12 GLY 54 HA3 0.01 0.06 0.26 -0.51 4.01 3.84 1x3qA12 LEU 55 H -0.01 0.32 -0.17 -0.55 8.37 7.96 1x3qA12 LEU 55 HA -0.05 0.06 0.66 -0.75 4.35 4.27 1x3qA12 LEU 55 HB2 -0.31 0.04 0.36 -0.04 1.64 1.68 1x3qA12 LEU 55 HB3 -0.22 -0.00 0.16 -0.04 1.64 1.54 1x3qA12 LEU 55 HG -0.16 0.16 0.33 -0.04 1.64 1.93 1x3qA12 LEU 55 HD13 -0.49 -0.04 0.08 -0.04 0.93 0.44 1x3qA12 LEU 55 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1x3qA12 GLU 56 H 0.02 0.26 0.20 -0.55 8.60 8.54 1x3qA12 GLU 56 HA 0.14 -0.06 0.55 -0.75 4.29 4.16 1x3qA12 GLU 56 HB2 0.25 -0.16 -0.04 -0.04 2.09 2.10 1x3qA12 GLU 56 HB3 0.35 0.02 0.14 -0.04 1.99 2.46 1x3qA12 GLU 56 HG2 0.21 0.10 0.05 -0.04 2.34 2.66 1x3qA12 GLU 56 HG3 0.35 -0.20 0.07 -0.04 2.34 2.52 1x3qA12 TYR 57 H 0.21 0.62 -0.76 -0.55 8.29 7.81 1x3qA12 TYR 57 HA 0.06 0.10 -0.04 -0.75 4.56 3.93 1x3qA12 TYR 57 HB2 0.03 0.23 -0.02 -0.04 3.06 3.26 1x3qA12 TYR 57 HB3 0.04 0.00 0.05 -0.04 2.98 3.03 1x3qA12 TYR 57 HD2 0.04 0.07 0.04 -0.04 7.15 7.26 1x3qA12 TYR 57 HE2 0.02 -0.06 0.02 -0.04 6.85 6.79