============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 29 1.000 -2.728 1.755 -0.981 -99.200 -91.000 HIS 30 0.900 -9.794 -3.358 -4.149 -99.200 -91.000 PHE 34 1.000 0.804 -2.304 -0.268 -99.200 -91.000 HIS 47 0.900 9.942 -8.648 6.097 -99.200 -91.000 PHE 48 1.000 4.952 -3.325 2.620 -99.200 -91.000 TYR 49 0.840 13.310 -1.186 3.020 -99.200 -91.000 TYR 56 0.840 10.117 2.940 -4.367 -99.200 -91.000 TYR 61 0.840 15.076 0.628 1.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x61A14 GLY 1 HA2 -0.00 -0.10 0.19 -0.51 4.01 3.59 1x61A14 GLY 1 HA3 -0.01 0.01 0.09 -0.51 4.01 3.60 1x61A14 SER 2 H -0.00 0.06 0.07 -0.55 8.46 8.04 1x61A14 SER 2 HA -0.00 0.12 0.48 -0.75 4.49 4.33 1x61A14 SER 2 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.98 1x61A14 SER 2 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 1x61A14 SER 3 H -0.00 0.01 -0.01 -0.55 8.46 7.91 1x61A14 SER 3 HA -0.00 0.02 0.44 -0.75 4.49 4.20 1x61A14 SER 3 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.93 1x61A14 SER 3 HB3 -0.01 0.10 -0.05 -0.04 3.93 3.94 1x61A14 GLY 4 H -0.00 0.10 0.16 -0.55 8.43 8.14 1x61A14 GLY 4 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 1x61A14 GLY 4 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 1x61A14 SER 5 H -0.02 0.10 0.19 -0.55 8.46 8.18 1x61A14 SER 5 HA -0.02 0.17 0.52 -0.75 4.49 4.40 1x61A14 SER 5 HB2 -0.02 0.08 0.11 -0.04 3.95 4.08 1x61A14 SER 5 HB3 -0.03 -0.08 0.11 -0.04 3.93 3.89 1x61A14 SER 6 H -0.04 -0.01 0.07 -0.55 8.46 7.94 1x61A14 SER 6 HA -0.07 0.13 0.50 -0.75 4.49 4.29 1x61A14 SER 6 HB2 -0.07 -0.06 0.14 -0.04 3.95 3.92 1x61A14 SER 6 HB3 -0.09 0.05 0.04 -0.04 3.93 3.88 1x61A14 GLY 7 H -0.05 -0.13 -0.11 -0.55 8.43 7.60 1x61A14 GLY 7 HA2 -0.03 -0.08 0.23 -0.51 4.01 3.61 1x61A14 GLY 7 HA3 -0.04 0.18 0.11 -0.51 4.01 3.74 1x61A14 CYS 8 H -0.02 0.32 -0.09 -0.55 8.50 8.15 1x61A14 CYS 8 HA -0.21 0.17 0.81 -0.75 4.58 4.60 1x61A14 CYS 8 HB2 -0.25 0.16 -0.16 -0.04 2.97 2.67 1x61A14 CYS 8 HB3 0.11 -0.26 0.07 -0.04 2.97 2.85 1x61A14 GLY 9 H -0.33 0.54 0.23 -0.55 8.43 8.32 1x61A14 GLY 9 HA2 -0.05 0.09 0.34 -0.51 4.01 3.87 1x61A14 GLY 9 HA3 -0.27 0.01 0.38 -0.51 4.01 3.62 1x61A14 GLY 10 H 0.22 -0.05 -0.32 -0.55 8.43 7.73 1x61A14 GLY 10 HA2 0.28 0.17 0.45 -0.51 4.01 4.40 1x61A14 GLY 10 HA3 0.31 -0.14 0.29 -0.51 4.01 3.96 1x61A14 CYS 11 H 0.16 -0.14 0.06 -0.55 8.50 8.03 1x61A14 CYS 11 HA 0.07 0.27 0.82 -0.75 4.58 4.98 1x61A14 CYS 11 HB2 0.05 0.05 0.06 -0.04 2.97 3.09 1x61A14 CYS 11 HB3 0.07 0.04 0.07 -0.04 2.97 3.11 1x61A14 GLY 12 H 0.11 -0.13 0.15 -0.55 8.43 8.01 1x61A14 GLY 12 HA2 0.03 0.20 0.35 -0.51 4.01 4.08 1x61A14 GLY 12 HA3 0.04 0.22 0.84 -0.51 4.01 4.59 1x61A14 GLU 13 H 0.10 0.00 0.02 -0.55 8.60 8.18 1x61A14 GLU 13 HA 0.06 0.08 0.37 -0.75 4.29 4.05 1x61A14 GLU 13 HB2 0.13 -0.08 0.05 -0.04 2.09 2.15 1x61A14 GLU 13 HB3 0.04 0.07 0.09 -0.04 1.99 2.14 1x61A14 GLU 13 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1x61A14 GLU 13 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 1x61A14 ASP 14 H 0.08 0.11 0.17 -0.55 8.40 8.20 1x61A14 ASP 14 HA 0.03 -0.02 0.43 -0.75 4.63 4.32 1x61A14 ASP 14 HB2 0.06 -0.00 0.10 -0.04 2.71 2.82 1x61A14 ASP 14 HB3 0.03 0.02 -0.01 -0.04 2.70 2.70 1x61A14 VAL 15 H -0.05 0.06 0.03 -0.55 8.24 7.73 1x61A14 VAL 15 HA -0.11 0.13 0.77 -0.75 4.13 4.16 1x61A14 VAL 15 HB -0.18 0.00 0.00 -0.04 2.12 1.91 1x61A14 VAL 15 HG13 -0.22 0.05 -0.11 -0.04 0.97 0.64 1x61A14 VAL 15 HG23 -0.58 -0.04 -0.48 -0.04 0.95 -0.19 1x61A14 VAL 16 H 0.11 0.18 0.05 -0.55 8.24 8.03 1x61A14 VAL 16 HA 0.00 0.10 0.50 -0.75 4.13 3.98 1x61A14 VAL 16 HB 0.02 -0.10 0.10 -0.04 2.12 2.09 1x61A14 VAL 16 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1x61A14 VAL 16 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 1x61A14 GLY 17 H 0.00 0.10 0.06 -0.55 8.43 8.04 1x61A14 GLY 17 HA2 -0.01 0.15 0.60 -0.51 4.01 4.25 1x61A14 GLY 17 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 1x61A14 ASP 18 H 0.00 0.16 0.15 -0.55 8.40 8.17 1x61A14 ASP 18 HA 0.01 0.06 0.34 -0.75 4.63 4.28 1x61A14 ASP 18 HB2 0.01 -0.04 -0.09 -0.04 2.71 2.54 1x61A14 ASP 18 HB3 0.01 0.22 0.03 -0.04 2.70 2.92 1x61A14 GLY 19 H 0.01 0.02 -0.10 -0.55 8.43 7.80 1x61A14 GLY 19 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1x61A14 GLY 19 HA3 0.02 0.15 0.46 -0.51 4.01 4.13 1x61A14 ALA 20 H 0.01 0.03 -0.45 -0.55 8.40 7.44 1x61A14 ALA 20 HA 0.06 0.12 0.86 -0.75 4.34 4.62 1x61A14 ALA 20 HB3 0.07 0.05 -0.06 -0.04 1.41 1.44 1x61A14 GLY 21 H -0.00 0.01 -0.20 -0.55 8.43 7.68 1x61A14 GLY 21 HA2 -0.10 0.17 0.84 -0.51 4.01 4.42 1x61A14 GLY 21 HA3 -0.07 0.04 0.26 -0.51 4.01 3.73 1x61A14 VAL 22 H -0.05 0.61 0.10 -0.55 8.24 8.35 1x61A14 VAL 22 HA -0.08 0.12 0.87 -0.75 4.13 4.28 1x61A14 VAL 22 HB -0.06 0.01 -0.02 -0.04 2.12 2.00 1x61A14 VAL 22 HG13 -0.27 0.02 -0.14 -0.04 0.97 0.54 1x61A14 VAL 22 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.75 1x61A14 VAL 23 H -0.11 0.17 0.16 -0.55 8.24 7.91 1x61A14 VAL 23 HA -0.20 0.16 0.75 -0.75 4.13 4.09 1x61A14 VAL 23 HB -0.10 0.10 0.13 -0.04 2.12 2.21 1x61A14 VAL 23 HG13 -0.11 -0.01 -0.03 -0.04 0.97 0.78 1x61A14 VAL 23 HG23 -0.05 -0.03 0.01 -0.04 0.95 0.83 1x61A14 ALA 24 H -0.03 0.34 -0.02 -0.55 8.40 8.14 1x61A14 ALA 24 HA 0.06 0.05 0.57 -0.75 4.34 4.27 1x61A14 ALA 24 HB3 -0.15 0.04 -0.22 -0.04 1.41 1.03 1x61A14 LEU 25 H 0.11 0.16 0.06 -0.55 8.37 8.16 1x61A14 LEU 25 HA 0.08 0.03 0.29 -0.75 4.35 4.00 1x61A14 LEU 25 HB2 0.18 0.28 0.17 -0.04 1.64 2.23 1x61A14 LEU 25 HB3 0.11 -0.01 0.12 -0.04 1.64 1.82 1x61A14 LEU 25 HG 0.21 -0.14 -0.44 -0.04 1.64 1.23 1x61A14 LEU 25 HD13 0.16 0.00 -0.32 -0.04 0.93 0.73 1x61A14 LEU 25 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 1x61A14 ASP 26 H 0.02 0.01 -0.10 -0.55 8.40 7.79 1x61A14 ASP 26 HA -0.02 -0.00 0.24 -0.75 4.63 4.10 1x61A14 ASP 26 HB2 0.02 0.17 -0.37 -0.04 2.71 2.49 1x61A14 ASP 26 HB3 -0.01 0.03 0.26 -0.04 2.70 2.94 1x61A14 ARG 27 H -0.04 -0.10 -0.40 -0.55 8.46 7.36 1x61A14 ARG 27 HA -0.19 0.23 0.72 -0.75 4.34 4.36 1x61A14 ARG 27 HB2 0.03 0.28 -0.12 -0.04 1.90 2.04 1x61A14 ARG 27 HB3 -0.71 -0.08 0.05 -0.04 1.80 1.02 1x61A14 ARG 27 HG2 -0.03 0.21 -0.25 -0.04 1.67 1.55 1x61A14 ARG 27 HG3 0.08 0.03 -0.09 -0.04 1.67 1.66 1x61A14 ARG 27 HD2 -0.13 -0.04 0.06 -0.04 3.22 3.07 1x61A14 ARG 27 HD3 -0.15 -0.02 0.12 -0.04 3.22 3.13 1x61A14 VAL 28 H -0.62 0.23 0.17 -0.55 8.24 7.48 1x61A14 VAL 28 HA -0.39 0.15 0.86 -0.75 4.13 3.99 1x61A14 VAL 28 HB -0.30 0.13 0.11 -0.04 2.12 2.02 1x61A14 VAL 28 HG13 -0.24 0.02 -0.15 -0.04 0.97 0.55 1x61A14 VAL 28 HG23 -0.18 0.01 -0.25 -0.04 0.95 0.48 1x61A14 PHE 29 H -0.22 0.42 0.03 -0.55 8.34 8.02 1x61A14 PHE 29 HA -0.07 -0.10 0.80 -0.75 4.62 4.50 1x61A14 PHE 29 HB2 -0.15 0.20 -0.02 -0.04 3.15 3.14 1x61A14 PHE 29 HB3 0.10 -0.10 -0.00 -0.04 3.06 3.01 1x61A14 PHE 29 HD2 -0.21 -0.04 -0.13 -0.04 7.28 6.86 1x61A14 PHE 29 HE2 -0.01 0.20 -0.21 -0.04 7.38 7.31 1x61A14 PHE 29 HZ 0.03 0.10 -0.11 -0.04 7.32 7.30 1x61A14 HIS 30 H 0.19 0.03 0.17 -0.55 8.41 8.26 1x61A14 HIS 30 HA 0.04 0.32 0.54 -0.75 4.63 4.79 1x61A14 HIS 30 HB2 0.07 -0.09 0.22 -0.04 3.26 3.43 1x61A14 HIS 30 HB3 0.04 -0.05 0.11 -0.04 3.20 3.26 1x61A14 HIS 30 HD2 0.01 0.10 0.16 -0.04 6.97 7.20 1x61A14 HIS 30 HE1 0.01 0.01 -0.62 -0.04 7.75 7.09 1x61A14 VAL 31 H 0.16 0.27 0.13 -0.55 8.24 8.26 1x61A14 VAL 31 HA 0.10 0.09 0.29 -0.75 4.13 3.86 1x61A14 VAL 31 HB 0.06 0.02 0.08 -0.04 2.12 2.25 1x61A14 VAL 31 HG13 0.06 -0.00 0.13 -0.04 0.97 1.11 1x61A14 VAL 31 HG23 0.07 -0.03 -0.02 -0.04 0.95 0.92 1x61A14 GLY 32 H 0.13 -0.15 -0.67 -0.55 8.43 7.19 1x61A14 GLY 32 HA2 0.04 0.19 0.72 -0.51 4.01 4.45 1x61A14 GLY 32 HA3 0.04 -0.02 0.20 -0.51 4.01 3.72 1x61A14 CYS 33 H 0.16 -0.16 -0.06 -0.55 8.50 7.89 1x61A14 CYS 33 HA 0.06 0.09 0.32 -0.75 4.58 4.30 1x61A14 CYS 33 HB2 0.26 -0.21 0.26 -0.04 2.97 3.24 1x61A14 CYS 33 HB3 0.20 0.05 0.04 -0.04 2.97 3.22 1x61A14 PHE 34 H 0.24 0.37 -0.24 -0.55 8.34 8.16 1x61A14 PHE 34 HA -0.32 -0.01 0.28 -0.75 4.62 3.82 1x61A14 PHE 34 HB2 0.03 -0.03 -0.14 -0.04 3.15 2.98 1x61A14 PHE 34 HB3 -0.08 -0.00 -0.15 -0.04 3.06 2.79 1x61A14 PHE 34 HD2 -0.53 -0.01 -0.28 -0.04 7.28 6.43 1x61A14 PHE 34 HE2 -0.68 0.05 -0.18 -0.04 7.38 6.54 1x61A14 PHE 34 HZ -0.70 -0.06 -0.17 -0.04 7.32 6.35 1x61A14 VAL 35 H -0.47 0.23 0.25 -0.55 8.24 7.70 1x61A14 VAL 35 HA -0.42 -0.02 0.55 -0.75 4.13 3.49 1x61A14 VAL 35 HB -0.16 -0.14 -0.37 -0.04 2.12 1.41 1x61A14 VAL 35 HG13 -0.09 -0.02 -0.47 -0.04 0.97 0.34 1x61A14 VAL 35 HG23 -0.14 0.01 -0.08 -0.04 0.95 0.69 1x61A14 CYS 36 H -0.23 0.34 0.12 -0.55 8.50 8.19 1x61A14 CYS 36 HA -0.31 0.36 0.49 -0.75 4.58 4.36 1x61A14 CYS 36 HB2 -0.11 0.08 0.20 -0.04 2.97 3.11 1x61A14 CYS 36 HB3 -0.10 -0.26 0.17 -0.04 2.97 2.74 1x61A14 SER 37 H -0.43 0.16 0.37 -0.55 8.46 8.01 1x61A14 SER 37 HA -0.19 0.30 0.80 -0.75 4.49 4.65 1x61A14 SER 37 HB2 -0.40 0.00 0.12 -0.04 3.95 3.63 1x61A14 SER 37 HB3 -0.79 -0.09 0.09 -0.04 3.93 3.10 1x61A14 THR 38 H -0.09 -0.18 0.12 -0.55 8.28 7.58 1x61A14 THR 38 HA 0.03 0.32 0.80 -0.75 4.39 4.79 1x61A14 THR 38 HB 0.12 -0.25 0.22 -0.04 4.32 4.36 1x61A14 THR 38 HG23 0.05 0.04 -0.10 -0.04 1.22 1.17 1x61A14 CYS 39 H 0.01 -0.06 0.14 -0.55 8.50 8.05 1x61A14 CYS 39 HA -0.00 0.25 0.51 -0.75 4.58 4.59 1x61A14 CYS 39 HB2 0.00 0.11 0.09 -0.04 2.97 3.13 1x61A14 CYS 39 HB3 0.02 -0.02 0.11 -0.04 2.97 3.04 1x61A14 ARG 40 H -0.07 -0.20 -0.52 -0.55 8.46 7.13 1x61A14 ARG 40 HA -0.12 0.32 0.14 -0.75 4.34 3.93 1x61A14 ARG 40 HB2 -0.04 0.13 -0.38 -0.04 1.90 1.56 1x61A14 ARG 40 HB3 -0.06 -0.00 0.14 -0.04 1.80 1.83 1x61A14 ARG 40 HG2 -0.05 -0.03 -0.10 -0.04 1.67 1.45 1x61A14 ARG 40 HG3 -0.09 0.22 -0.07 -0.04 1.67 1.69 1x61A14 ARG 40 HD2 -0.05 0.15 -0.25 -0.04 3.22 3.03 1x61A14 ARG 40 HD3 -0.06 -0.45 -1.01 -0.04 3.22 1.66 1x61A14 ALA 41 H -0.08 -0.19 -0.13 -0.55 8.40 7.45 1x61A14 ALA 41 HA -0.04 0.25 0.61 -0.75 4.34 4.40 1x61A14 ALA 41 HB3 -0.03 -0.00 -0.00 -0.04 1.41 1.34 1x61A14 GLN 42 H -0.04 0.14 0.15 -0.55 8.47 8.17 1x61A14 GLN 42 HA -0.08 0.27 0.51 -0.75 4.36 4.31 1x61A14 GLN 42 HB2 -0.01 -0.04 0.22 -0.04 2.15 2.27 1x61A14 GLN 42 HB3 -0.00 -0.07 0.06 -0.04 2.02 1.97 1x61A14 GLN 42 HG2 -0.02 0.19 0.11 -0.04 2.40 2.64 1x61A14 GLN 42 HG3 -0.01 -0.01 0.10 -0.04 2.39 2.43 1x61A14 GLN 42 HE21 0.01 0.10 0.07 -0.04 6.97 7.12 1x61A14 GLN 42 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 1x61A14 LEU 43 H -0.20 0.54 0.20 -0.55 8.37 8.37 1x61A14 LEU 43 HA -0.07 0.11 0.61 -0.75 4.35 4.24 1x61A14 LEU 43 HB2 -1.05 0.10 -0.25 -0.04 1.64 0.39 1x61A14 LEU 43 HB3 -0.63 -0.03 -0.08 -0.04 1.64 0.85 1x61A14 LEU 43 HG -0.39 0.24 -0.11 -0.04 1.64 1.34 1x61A14 LEU 43 HD13 -0.72 -0.01 -0.49 -0.04 0.93 -0.33 1x61A14 LEU 43 HD23 -0.08 -0.04 -0.25 -0.04 0.89 0.48 1x61A14 ARG 44 H 0.02 0.09 -0.32 -0.55 8.46 7.70 1x61A14 ARG 44 HA 0.18 0.06 0.31 -0.75 4.34 4.13 1x61A14 ARG 44 HB2 0.07 0.26 0.16 -0.04 1.90 2.35 1x61A14 ARG 44 HB3 0.06 -0.08 0.06 -0.04 1.80 1.79 1x61A14 ARG 44 HG2 0.07 0.00 -0.30 -0.04 1.67 1.41 1x61A14 ARG 44 HG3 0.07 -0.04 0.02 -0.04 1.67 1.69 1x61A14 ARG 44 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 1x61A14 ARG 44 HD3 0.05 0.03 0.02 -0.04 3.22 3.28 1x61A14 GLY 45 H 0.08 0.09 -0.36 -0.55 8.43 7.69 1x61A14 GLY 45 HA2 0.15 0.21 0.79 -0.51 4.01 4.65 1x61A14 GLY 45 HA3 0.09 -0.01 0.28 -0.51 4.01 3.86 1x61A14 GLN 46 H 0.28 0.41 -0.02 -0.55 8.47 8.59 1x61A14 GLN 46 HA 0.17 0.09 0.43 -0.75 4.36 4.30 1x61A14 GLN 46 HB2 0.12 -0.09 0.15 -0.04 2.15 2.28 1x61A14 GLN 46 HB3 0.10 0.16 -0.31 -0.04 2.02 1.93 1x61A14 GLN 46 HG2 0.14 -0.03 -0.24 -0.04 2.40 2.23 1x61A14 GLN 46 HG3 0.27 -0.00 -0.56 -0.04 2.39 2.06 1x61A14 GLN 46 HE21 0.15 0.08 -0.09 -0.04 6.97 7.06 1x61A14 GLN 46 HE22 0.06 -0.10 -0.05 -0.04 7.69 7.56 1x61A14 HIS 47 H 0.22 0.13 0.14 -0.55 8.41 8.35 1x61A14 HIS 47 HA -0.14 0.17 0.78 -0.75 4.63 4.69 1x61A14 HIS 47 HB2 -0.00 -0.06 0.21 -0.04 3.26 3.37 1x61A14 HIS 47 HB3 -0.12 0.06 0.04 -0.04 3.20 3.14 1x61A14 HIS 47 HD2 -0.01 -0.07 -0.29 -0.04 6.97 6.55 1x61A14 HIS 47 HE1 -0.05 0.02 -0.00 -0.04 7.75 7.67 1x61A14 PHE 48 H -0.65 0.27 0.20 -0.55 8.34 7.61 1x61A14 PHE 48 HA 0.08 -0.00 0.91 -0.75 4.62 4.85 1x61A14 PHE 48 HB2 0.01 -0.04 -0.10 -0.04 3.15 2.97 1x61A14 PHE 48 HB3 -0.01 -0.05 -0.26 -0.04 3.06 2.70 1x61A14 PHE 48 HD2 0.06 0.03 -0.27 -0.04 7.28 7.06 1x61A14 PHE 48 HE2 0.17 0.02 -0.03 -0.04 7.38 7.50 1x61A14 PHE 48 HZ 0.14 0.03 -0.02 -0.04 7.32 7.43 1x61A14 TYR 49 H 0.38 0.37 0.20 -0.55 8.29 8.69 1x61A14 TYR 49 HA -0.14 0.23 0.94 -0.75 4.56 4.85 1x61A14 TYR 49 HB2 0.04 0.04 0.07 -0.04 3.06 3.17 1x61A14 TYR 49 HB3 -0.12 0.00 -0.00 -0.04 2.98 2.82 1x61A14 TYR 49 HD2 -0.39 -0.02 -0.14 -0.04 7.15 6.56 1x61A14 TYR 49 HE2 -0.25 -0.02 -0.05 -0.04 6.85 6.49 1x61A14 ALA 50 H 0.17 0.22 0.11 -0.55 8.40 8.36 1x61A14 ALA 50 HA 0.23 0.46 1.04 -0.75 4.34 5.32 1x61A14 ALA 50 HB3 0.13 0.00 0.03 -0.04 1.41 1.53 1x61A14 VAL 51 H 0.28 0.35 -0.00 -0.55 8.24 8.32 1x61A14 VAL 51 HA 0.15 0.15 0.83 -0.75 4.13 4.50 1x61A14 VAL 51 HB 0.20 -0.03 -0.04 -0.04 2.12 2.21 1x61A14 VAL 51 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 1x61A14 VAL 51 HG23 0.23 0.09 -0.27 -0.04 0.95 0.95 1x61A14 GLU 52 H 0.10 0.20 0.11 -0.55 8.60 8.46 1x61A14 GLU 52 HA 0.07 0.06 0.31 -0.75 4.29 3.98 1x61A14 GLU 52 HB2 0.14 0.21 -0.07 -0.04 2.09 2.32 1x61A14 GLU 52 HB3 0.08 0.04 0.19 -0.04 1.99 2.26 1x61A14 GLU 52 HG2 0.06 0.01 0.02 -0.04 2.34 2.38 1x61A14 GLU 52 HG3 0.06 -0.05 -0.21 -0.04 2.34 2.10 1x61A14 ARG 53 H 0.10 -0.00 -0.22 -0.55 8.46 7.79 1x61A14 ARG 53 HA 0.10 -0.00 0.22 -0.75 4.34 3.90 1x61A14 ARG 53 HB2 0.07 0.21 -0.24 -0.04 1.90 1.90 1x61A14 ARG 53 HB3 0.08 0.04 0.23 -0.04 1.80 2.10 1x61A14 ARG 53 HG2 0.07 0.02 0.02 -0.04 1.67 1.74 1x61A14 ARG 53 HG3 0.06 -0.09 -0.12 -0.04 1.67 1.48 1x61A14 ARG 53 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.18 1x61A14 ARG 53 HD3 0.05 0.03 -0.04 -0.04 3.22 3.22 1x61A14 ARG 54 H 0.13 -0.07 -0.39 -0.55 8.46 7.57 1x61A14 ARG 54 HA -0.03 0.26 0.80 -0.75 4.34 4.61 1x61A14 ARG 54 HB2 0.19 0.29 -0.03 -0.04 1.90 2.31 1x61A14 ARG 54 HB3 -0.29 -0.18 0.04 -0.04 1.80 1.33 1x61A14 ARG 54 HG2 -0.04 0.06 0.01 -0.04 1.67 1.65 1x61A14 ARG 54 HG3 0.06 0.21 -0.29 -0.04 1.67 1.61 1x61A14 ARG 54 HD2 0.15 -0.01 -0.04 -0.04 3.22 3.29 1x61A14 ARG 54 HD3 -0.13 -0.12 0.00 -0.04 3.22 2.93 1x61A14 ALA 55 H -0.30 0.23 0.10 -0.55 8.40 7.88 1x61A14 ALA 55 HA 0.08 0.46 1.05 -0.75 4.34 5.18 1x61A14 ALA 55 HB3 -0.35 0.04 -0.09 -0.04 1.41 0.97 1x61A14 TYR 56 H 0.29 0.58 0.14 -0.55 8.29 8.75 1x61A14 TYR 56 HA 0.05 -0.02 1.06 -0.75 4.56 4.90 1x61A14 TYR 56 HB2 0.24 0.04 0.02 -0.04 3.06 3.32 1x61A14 TYR 56 HB3 0.15 -0.03 -0.06 -0.04 2.98 3.01 1x61A14 TYR 56 HD2 0.08 -0.08 -0.14 -0.04 7.15 6.97 1x61A14 TYR 56 HE2 0.03 0.14 -0.09 -0.04 6.85 6.88 1x61A14 CYS 57 H 0.12 0.05 0.17 -0.55 8.50 8.29 1x61A14 CYS 57 HA 0.22 0.20 0.50 -0.75 4.58 4.75 1x61A14 CYS 57 HB2 0.10 0.09 0.09 -0.04 2.97 3.21 1x61A14 CYS 57 HB3 0.05 0.11 0.08 -0.04 2.97 3.16 1x61A14 GLU 58 H 0.23 0.55 0.31 -0.55 8.60 9.14 1x61A14 GLU 58 HA 0.41 0.08 0.29 -0.75 4.29 4.31 1x61A14 GLU 58 HB2 0.21 0.11 0.13 -0.04 2.09 2.50 1x61A14 GLU 58 HB3 0.14 -0.08 0.14 -0.04 1.99 2.16 1x61A14 GLU 58 HG2 0.12 -0.01 -0.19 -0.04 2.34 2.23 1x61A14 GLU 58 HG3 0.23 0.00 -0.01 -0.04 2.34 2.52 1x61A14 GLY 59 H 0.12 0.04 -0.37 -0.55 8.43 7.67 1x61A14 GLY 59 HA2 0.07 0.12 0.37 -0.51 4.01 4.06 1x61A14 GLY 59 HA3 0.07 0.02 0.29 -0.51 4.01 3.88 1x61A14 CYS 60 H 0.10 0.02 -0.01 -0.55 8.50 8.07 1x61A14 CYS 60 HA 0.05 0.08 0.39 -0.75 4.58 4.35 1x61A14 CYS 60 HB2 0.19 -0.09 0.19 -0.04 2.97 3.23 1x61A14 CYS 60 HB3 0.22 0.07 0.01 -0.04 2.97 3.23 1x61A14 TYR 61 H 0.23 0.58 -0.32 -0.55 8.29 8.23 1x61A14 TYR 61 HA -0.19 -0.02 0.24 -0.75 4.56 3.84 1x61A14 TYR 61 HB2 -0.01 -0.03 -0.16 -0.04 3.06 2.82 1x61A14 TYR 61 HB3 -0.17 0.12 -0.11 -0.04 2.98 2.77 1x61A14 TYR 61 HD2 -0.42 -0.01 -0.14 -0.04 7.15 6.54 1x61A14 TYR 61 HE2 -0.28 0.01 -0.07 -0.04 6.85 6.47 1x61A14 VAL 62 H 0.05 0.50 -0.37 -0.55 8.24 7.87 1x61A14 VAL 62 HA -0.21 0.03 0.50 -0.75 4.13 3.70 1x61A14 VAL 62 HB 0.01 0.13 0.20 -0.04 2.12 2.42 1x61A14 VAL 62 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1x61A14 VAL 62 HG23 0.10 -0.04 0.03 -0.04 0.95 1.01 1x61A14 ALA 63 H -0.04 0.49 0.04 -0.55 8.40 8.35 1x61A14 ALA 63 HA -0.05 0.00 0.40 -0.75 4.34 3.94 1x61A14 ALA 63 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1x61A14 THR 64 H -0.16 0.54 -0.22 -0.55 8.28 7.90 1x61A14 THR 64 HA -0.13 -0.01 0.35 -0.75 4.39 3.86 1x61A14 THR 64 HB -0.23 -0.02 -0.01 -0.04 4.32 4.02 1x61A14 THR 64 HG23 -0.23 -0.06 -0.06 -0.04 1.22 0.83 1x61A14 LEU 65 H -0.27 0.23 -0.36 -0.55 8.37 7.42 1x61A14 LEU 65 HA -0.19 0.02 0.45 -0.75 4.35 3.87 1x61A14 LEU 65 HB2 -0.19 0.11 0.22 -0.04 1.64 1.74 1x61A14 LEU 65 HB3 -0.16 -0.05 0.04 -0.04 1.64 1.42 1x61A14 LEU 65 HG -0.62 0.27 0.17 -0.04 1.64 1.43 1x61A14 LEU 65 HD13 -0.36 -0.04 -0.03 -0.04 0.93 0.46 1x61A14 LEU 65 HD23 -0.35 -0.02 -0.00 -0.04 0.89 0.47 1x61A14 GLU 66 H -0.11 0.40 0.01 -0.55 8.60 8.36 1x61A14 GLU 66 HA -0.06 0.02 0.45 -0.75 4.29 3.94 1x61A14 GLU 66 HB2 -0.04 -0.07 0.04 -0.04 2.09 1.98 1x61A14 GLU 66 HB3 -0.05 -0.06 0.09 -0.04 1.99 1.93 1x61A14 GLU 66 HG2 -0.06 0.04 0.15 -0.04 2.34 2.43 1x61A14 GLU 66 HG3 -0.05 0.17 0.10 -0.04 2.34 2.52 1x61A14 SER 67 H -0.08 0.49 -0.15 -0.55 8.46 8.18 1x61A14 SER 67 HA -0.04 -0.00 0.63 -0.75 4.49 4.32 1x61A14 SER 67 HB2 -0.04 -0.13 0.06 -0.04 3.95 3.79 1x61A14 SER 67 HB3 -0.04 -0.07 0.07 -0.04 3.93 3.85 1x61A14 GLY 68 H -0.04 0.01 0.12 -0.55 8.43 7.98 1x61A14 GLY 68 HA2 -0.03 -0.01 0.43 -0.51 4.01 3.88 1x61A14 GLY 68 HA3 -0.05 0.08 0.52 -0.51 4.01 4.05 1x61A14 PRO 69 HA -0.03 0.15 0.37 -0.51 4.44 4.42 1x61A14 PRO 69 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 1x61A14 PRO 69 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1x61A14 PRO 69 HG2 -0.02 -0.06 0.00 -0.04 2.03 1.91 1x61A14 PRO 69 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1x61A14 PRO 69 HD2 -0.03 0.06 0.23 -0.04 3.68 3.90 1x61A14 PRO 69 HD3 -0.02 0.12 0.19 -0.04 3.65 3.90 1x61A14 SER 70 H -0.04 0.05 -0.97 -0.55 8.46 6.95 1x61A14 SER 70 HA -0.05 0.05 0.21 -0.75 4.49 3.94 1x61A14 SER 70 HB2 -0.04 0.10 -0.28 -0.04 3.95 3.69 1x61A14 SER 70 HB3 -0.03 0.09 0.27 -0.04 3.93 4.22 1x61A14 SER 71 H -0.03 -0.01 -0.15 -0.55 8.46 7.73 1x61A14 SER 71 HA -0.02 0.16 0.40 -0.75 4.49 4.28 1x61A14 SER 71 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 1x61A14 SER 71 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.87 1x61A14 GLY 72 H -0.03 0.05 -0.12 -0.55 8.43 7.79 1x61A14 GLY 72 HA2 -0.03 0.03 0.08 -0.51 4.01 3.59 1x61A14 GLY 72 HA3 -0.02 0.26 0.50 -0.51 4.01 4.24