============================================================================= 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 -2.912 1.918 -1.281 -99.200 -91.000 HIS 30 0.900 -9.497 -3.553 -4.462 -99.200 -91.000 PHE 34 1.000 0.671 -2.083 -0.463 -99.200 -91.000 HIS 47 0.900 9.474 -8.608 6.213 -99.200 -91.000 PHE 48 1.000 4.871 -3.244 2.941 -99.200 -91.000 TYR 49 0.840 13.467 -1.408 2.893 -99.200 -91.000 TYR 56 0.840 10.075 3.164 -3.927 -99.200 -91.000 TYR 61 0.840 15.365 0.649 1.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x61A8 GLY 1 HA2 -0.01 -0.09 0.18 -0.51 4.01 3.58 1x61A8 GLY 1 HA3 -0.01 -0.03 0.15 -0.51 4.01 3.61 1x61A8 SER 2 H -0.01 0.05 0.08 -0.55 8.46 8.04 1x61A8 SER 2 HA -0.01 0.04 0.35 -0.75 4.49 4.12 1x61A8 SER 2 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 1x61A8 SER 2 HB3 -0.01 0.02 0.00 -0.04 3.93 3.91 1x61A8 SER 3 H -0.01 -0.02 -0.17 -0.55 8.46 7.72 1x61A8 SER 3 HA -0.02 0.20 0.83 -0.75 4.49 4.75 1x61A8 SER 3 HB2 -0.02 -0.04 -0.01 -0.04 3.95 3.84 1x61A8 SER 3 HB3 -0.02 0.01 -0.07 -0.04 3.93 3.82 1x61A8 GLY 4 H -0.03 0.15 -0.01 -0.55 8.43 7.99 1x61A8 GLY 4 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1x61A8 GLY 4 HA3 -0.02 0.15 0.46 -0.51 4.01 4.10 1x61A8 SER 5 H -0.02 0.20 0.05 -0.55 8.46 8.14 1x61A8 SER 5 HA -0.02 0.18 0.84 -0.75 4.49 4.73 1x61A8 SER 5 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 1x61A8 SER 5 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 1x61A8 SER 6 H -0.03 0.10 0.14 -0.55 8.46 8.12 1x61A8 SER 6 HA -0.06 0.09 0.54 -0.75 4.49 4.31 1x61A8 SER 6 HB2 -0.07 0.13 0.11 -0.04 3.95 4.08 1x61A8 SER 6 HB3 -0.04 0.01 0.14 -0.04 3.93 4.00 1x61A8 GLY 7 H -0.10 0.20 0.26 -0.55 8.43 8.24 1x61A8 GLY 7 HA2 -0.07 0.19 0.78 -0.51 4.01 4.39 1x61A8 GLY 7 HA3 -0.08 0.13 0.22 -0.51 4.01 3.76 1x61A8 CYS 8 H -0.09 0.45 -0.16 -0.55 8.50 8.16 1x61A8 CYS 8 HA -0.31 0.26 0.93 -0.75 4.58 4.71 1x61A8 CYS 8 HB2 -0.32 0.14 -0.14 -0.04 2.97 2.61 1x61A8 CYS 8 HB3 -0.00 -0.26 0.11 -0.04 2.97 2.78 1x61A8 GLY 9 H -0.59 0.74 0.33 -0.55 8.43 8.37 1x61A8 GLY 9 HA2 -0.12 0.10 0.32 -0.51 4.01 3.81 1x61A8 GLY 9 HA3 -0.41 0.03 0.32 -0.51 4.01 3.44 1x61A8 GLY 10 H 0.07 -0.07 -0.33 -0.55 8.43 7.56 1x61A8 GLY 10 HA2 0.26 0.18 0.43 -0.51 4.01 4.36 1x61A8 GLY 10 HA3 0.28 -0.13 0.28 -0.51 4.01 3.93 1x61A8 CYS 11 H 0.13 -0.13 0.04 -0.55 8.50 8.00 1x61A8 CYS 11 HA 0.06 0.24 0.72 -0.75 4.58 4.85 1x61A8 CYS 11 HB2 0.06 0.05 0.05 -0.04 2.97 3.09 1x61A8 CYS 11 HB3 0.08 0.03 0.08 -0.04 2.97 3.12 1x61A8 GLY 12 H 0.05 -0.11 0.11 -0.55 8.43 7.94 1x61A8 GLY 12 HA2 -0.01 0.19 0.34 -0.51 4.01 4.02 1x61A8 GLY 12 HA3 0.02 0.21 0.84 -0.51 4.01 4.57 1x61A8 GLU 13 H 0.07 0.02 -0.01 -0.55 8.60 8.13 1x61A8 GLU 13 HA 0.04 0.10 0.40 -0.75 4.29 4.08 1x61A8 GLU 13 HB2 0.16 -0.10 0.09 -0.04 2.09 2.20 1x61A8 GLU 13 HB3 0.11 0.09 0.07 -0.04 1.99 2.22 1x61A8 GLU 13 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 1x61A8 GLU 13 HG3 0.02 0.00 0.03 -0.04 2.34 2.36 1x61A8 ASP 14 H 0.04 0.09 0.18 -0.55 8.40 8.16 1x61A8 ASP 14 HA -0.03 0.22 0.44 -0.75 4.63 4.51 1x61A8 ASP 14 HB2 0.03 -0.08 0.06 -0.04 2.71 2.67 1x61A8 ASP 14 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 1x61A8 VAL 15 H -0.09 0.20 -0.29 -0.55 8.24 7.52 1x61A8 VAL 15 HA 0.00 0.14 0.81 -0.75 4.13 4.32 1x61A8 VAL 15 HB -0.21 0.07 -0.03 -0.04 2.12 1.91 1x61A8 VAL 15 HG13 -0.17 -0.03 -0.24 -0.04 0.97 0.49 1x61A8 VAL 15 HG23 -0.72 0.05 -0.47 -0.04 0.95 -0.24 1x61A8 VAL 16 H 0.08 0.31 -0.03 -0.55 8.24 8.05 1x61A8 VAL 16 HA -0.01 0.02 0.65 -0.75 4.13 4.04 1x61A8 VAL 16 HB -0.01 0.12 -0.11 -0.04 2.12 2.08 1x61A8 VAL 16 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 1x61A8 VAL 16 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 1x61A8 GLY 17 H 0.01 0.02 0.07 -0.55 8.43 7.98 1x61A8 GLY 17 HA2 0.02 0.26 0.57 -0.51 4.01 4.34 1x61A8 GLY 17 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 1x61A8 ASP 18 H 0.00 0.12 0.11 -0.55 8.40 8.08 1x61A8 ASP 18 HA -0.00 0.07 0.35 -0.75 4.63 4.30 1x61A8 ASP 18 HB2 0.00 0.20 0.10 -0.04 2.71 2.98 1x61A8 ASP 18 HB3 0.00 0.05 0.21 -0.04 2.70 2.91 1x61A8 GLY 19 H -0.00 -0.13 -0.20 -0.55 8.43 7.55 1x61A8 GLY 19 HA2 -0.01 0.06 0.30 -0.51 4.01 3.86 1x61A8 GLY 19 HA3 -0.00 0.31 0.85 -0.51 4.01 4.66 1x61A8 ALA 20 H 0.01 0.38 -0.39 -0.55 8.40 7.86 1x61A8 ALA 20 HA 0.02 0.09 0.27 -0.75 4.34 3.96 1x61A8 ALA 20 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1x61A8 GLY 21 H -0.00 -0.23 -0.54 -0.55 8.43 7.12 1x61A8 GLY 21 HA2 -0.05 -0.11 0.21 -0.51 4.01 3.55 1x61A8 GLY 21 HA3 -0.05 0.01 0.11 -0.51 4.01 3.57 1x61A8 VAL 22 H -0.07 0.19 0.20 -0.55 8.24 8.01 1x61A8 VAL 22 HA -0.08 0.18 0.93 -0.75 4.13 4.41 1x61A8 VAL 22 HB -0.15 0.16 0.18 -0.04 2.12 2.26 1x61A8 VAL 22 HG13 -0.39 -0.01 -0.21 -0.04 0.97 0.32 1x61A8 VAL 22 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.94 1x61A8 VAL 23 H -0.08 0.23 0.15 -0.55 8.24 7.99 1x61A8 VAL 23 HA -0.09 0.36 0.99 -0.75 4.13 4.64 1x61A8 VAL 23 HB -0.04 -0.02 0.17 -0.04 2.12 2.19 1x61A8 VAL 23 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.74 1x61A8 VAL 23 HG23 -0.06 -0.02 -0.12 -0.04 0.95 0.71 1x61A8 ALA 24 H 0.01 0.57 0.17 -0.55 8.40 8.61 1x61A8 ALA 24 HA 0.04 0.11 0.76 -0.75 4.34 4.49 1x61A8 ALA 24 HB3 -0.27 0.02 -0.18 -0.04 1.41 0.95 1x61A8 LEU 25 H 0.12 0.18 0.09 -0.55 8.37 8.20 1x61A8 LEU 25 HA 0.10 0.03 0.29 -0.75 4.35 4.01 1x61A8 LEU 25 HB2 0.19 0.19 -0.08 -0.04 1.64 1.91 1x61A8 LEU 25 HB3 0.12 0.02 0.10 -0.04 1.64 1.84 1x61A8 LEU 25 HG 0.17 -0.10 -0.26 -0.04 1.64 1.41 1x61A8 LEU 25 HD13 0.08 0.04 -0.35 -0.04 0.93 0.66 1x61A8 LEU 25 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 1x61A8 ASP 26 H 0.05 0.03 -0.24 -0.55 8.40 7.70 1x61A8 ASP 26 HA 0.01 -0.01 0.20 -0.75 4.63 4.09 1x61A8 ASP 26 HB2 0.04 0.10 -0.40 -0.04 2.71 2.41 1x61A8 ASP 26 HB3 0.02 0.02 0.22 -0.04 2.70 2.92 1x61A8 ARG 27 H 0.06 0.10 -0.53 -0.55 8.46 7.54 1x61A8 ARG 27 HA -0.11 0.17 0.75 -0.75 4.34 4.39 1x61A8 ARG 27 HB2 0.30 0.23 -0.06 -0.04 1.90 2.33 1x61A8 ARG 27 HB3 -0.54 -0.15 0.06 -0.04 1.80 1.13 1x61A8 ARG 27 HG2 0.01 0.21 -0.21 -0.04 1.67 1.64 1x61A8 ARG 27 HG3 0.14 0.02 -0.06 -0.04 1.67 1.73 1x61A8 ARG 27 HD2 -0.22 -0.09 0.07 -0.04 3.22 2.94 1x61A8 ARG 27 HD3 -0.14 -0.02 0.11 -0.04 3.22 3.13 1x61A8 VAL 28 H -0.55 0.19 0.20 -0.55 8.24 7.53 1x61A8 VAL 28 HA -0.24 0.32 1.06 -0.75 4.13 4.52 1x61A8 VAL 28 HB -0.29 0.26 0.28 -0.04 2.12 2.33 1x61A8 VAL 28 HG13 -0.22 -0.03 -0.11 -0.04 0.97 0.57 1x61A8 VAL 28 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.57 1x61A8 PHE 29 H -0.11 0.83 0.33 -0.55 8.34 8.84 1x61A8 PHE 29 HA -0.10 -0.04 0.90 -0.75 4.62 4.63 1x61A8 PHE 29 HB2 -0.11 0.08 -0.03 -0.04 3.15 3.05 1x61A8 PHE 29 HB3 0.12 -0.04 -0.03 -0.04 3.06 3.07 1x61A8 PHE 29 HD2 -0.12 -0.02 -0.16 -0.04 7.28 6.94 1x61A8 PHE 29 HE2 0.01 0.22 -0.24 -0.04 7.38 7.33 1x61A8 PHE 29 HZ 0.04 0.11 -0.11 -0.04 7.32 7.32 1x61A8 HIS 30 H 0.09 0.08 0.14 -0.55 8.41 8.17 1x61A8 HIS 30 HA 0.03 0.09 0.42 -0.75 4.63 4.42 1x61A8 HIS 30 HB2 0.07 -0.05 0.19 -0.04 3.26 3.42 1x61A8 HIS 30 HB3 0.04 -0.02 0.07 -0.04 3.20 3.24 1x61A8 HIS 30 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.87 1x61A8 HIS 30 HE1 -0.00 0.04 -0.26 -0.04 7.75 7.48 1x61A8 VAL 31 H 0.14 0.16 0.13 -0.55 8.24 8.12 1x61A8 VAL 31 HA 0.10 0.12 0.34 -0.75 4.13 3.93 1x61A8 VAL 31 HB 0.06 0.06 0.04 -0.04 2.12 2.24 1x61A8 VAL 31 HG13 0.05 0.02 0.08 -0.04 0.97 1.08 1x61A8 VAL 31 HG23 0.06 -0.00 -0.03 -0.04 0.95 0.94 1x61A8 GLY 32 H 0.12 -0.14 -0.58 -0.55 8.43 7.29 1x61A8 GLY 32 HA2 0.05 0.19 0.62 -0.51 4.01 4.35 1x61A8 GLY 32 HA3 0.05 -0.01 0.19 -0.51 4.01 3.73 1x61A8 CYS 33 H 0.16 -0.15 -0.10 -0.55 8.50 7.86 1x61A8 CYS 33 HA 0.08 0.11 0.31 -0.75 4.58 4.33 1x61A8 CYS 33 HB2 0.26 -0.18 0.19 -0.04 2.97 3.20 1x61A8 CYS 33 HB3 0.21 0.03 0.03 -0.04 2.97 3.19 1x61A8 PHE 34 H 0.26 0.54 -0.29 -0.55 8.34 8.29 1x61A8 PHE 34 HA -0.22 -0.00 0.29 -0.75 4.62 3.94 1x61A8 PHE 34 HB2 0.03 -0.06 -0.16 -0.04 3.15 2.92 1x61A8 PHE 34 HB3 -0.07 0.01 -0.07 -0.04 3.06 2.88 1x61A8 PHE 34 HD2 -0.54 -0.04 -0.23 -0.04 7.28 6.43 1x61A8 PHE 34 HE2 -0.82 0.05 -0.19 -0.04 7.38 6.38 1x61A8 PHE 34 HZ -0.65 -0.04 -0.19 -0.04 7.32 6.39 1x61A8 VAL 35 H -0.37 0.22 0.28 -0.55 8.24 7.82 1x61A8 VAL 35 HA -0.31 0.08 0.71 -0.75 4.13 3.86 1x61A8 VAL 35 HB -0.12 -0.23 -0.50 -0.04 2.12 1.23 1x61A8 VAL 35 HG13 -0.06 -0.04 -0.64 -0.04 0.97 0.19 1x61A8 VAL 35 HG23 -0.11 -0.00 -0.08 -0.04 0.95 0.71 1x61A8 CYS 36 H -0.18 0.37 0.16 -0.55 8.50 8.30 1x61A8 CYS 36 HA -0.28 0.35 0.53 -0.75 4.58 4.42 1x61A8 CYS 36 HB2 -0.08 0.14 0.21 -0.04 2.97 3.21 1x61A8 CYS 36 HB3 -0.07 -0.28 0.18 -0.04 2.97 2.76 1x61A8 SER 37 H -0.29 0.16 0.38 -0.55 8.46 8.16 1x61A8 SER 37 HA -0.15 0.30 0.82 -0.75 4.49 4.71 1x61A8 SER 37 HB2 -0.36 0.01 0.11 -0.04 3.95 3.67 1x61A8 SER 37 HB3 -0.60 -0.08 0.10 -0.04 3.93 3.32 1x61A8 THR 38 H 0.01 -0.18 0.15 -0.55 8.28 7.72 1x61A8 THR 38 HA 0.05 0.32 0.80 -0.75 4.39 4.81 1x61A8 THR 38 HB 0.12 -0.24 0.21 -0.04 4.32 4.37 1x61A8 THR 38 HG23 0.04 0.04 -0.11 -0.04 1.22 1.15 1x61A8 CYS 39 H 0.03 -0.08 0.14 -0.55 8.50 8.05 1x61A8 CYS 39 HA 0.01 0.26 0.56 -0.75 4.58 4.65 1x61A8 CYS 39 HB2 0.01 0.11 0.08 -0.04 2.97 3.13 1x61A8 CYS 39 HB3 0.02 -0.04 0.10 -0.04 2.97 3.02 1x61A8 ARG 40 H -0.04 -0.19 -0.49 -0.55 8.46 7.19 1x61A8 ARG 40 HA -0.09 0.36 0.15 -0.75 4.34 4.00 1x61A8 ARG 40 HB2 -0.03 0.16 -0.04 -0.04 1.90 1.95 1x61A8 ARG 40 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 1x61A8 ARG 40 HG2 -0.03 -0.04 -0.69 -0.04 1.67 0.88 1x61A8 ARG 40 HG3 -0.02 -0.00 -0.19 -0.04 1.67 1.42 1x61A8 ARG 40 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.08 1x61A8 ARG 40 HD3 -0.07 0.02 -0.14 -0.04 3.22 2.99 1x61A8 ALA 41 H -0.06 -0.17 -0.07 -0.55 8.40 7.56 1x61A8 ALA 41 HA -0.03 0.28 0.79 -0.75 4.34 4.62 1x61A8 ALA 41 HB3 -0.01 0.00 0.00 -0.04 1.41 1.36 1x61A8 GLN 42 H -0.02 0.13 0.16 -0.55 8.47 8.19 1x61A8 GLN 42 HA -0.05 0.25 0.50 -0.75 4.36 4.31 1x61A8 GLN 42 HB2 -0.00 -0.05 0.20 -0.04 2.15 2.25 1x61A8 GLN 42 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1x61A8 GLN 42 HG2 0.00 0.20 0.11 -0.04 2.40 2.67 1x61A8 GLN 42 HG3 -0.00 -0.04 0.10 -0.04 2.39 2.41 1x61A8 GLN 42 HE21 0.04 0.37 0.15 -0.04 6.97 7.48 1x61A8 GLN 42 HE22 0.03 -0.12 -0.10 -0.04 7.69 7.46 1x61A8 LEU 43 H -0.11 0.58 0.25 -0.55 8.37 8.54 1x61A8 LEU 43 HA -0.01 0.17 0.71 -0.75 4.35 4.46 1x61A8 LEU 43 HB2 -0.68 0.06 -0.20 -0.04 1.64 0.78 1x61A8 LEU 43 HB3 -0.33 -0.02 -0.05 -0.04 1.64 1.19 1x61A8 LEU 43 HG -0.30 0.18 -0.24 -0.04 1.64 1.24 1x61A8 LEU 43 HD13 -0.63 -0.01 -0.42 -0.04 0.93 -0.17 1x61A8 LEU 43 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 1x61A8 ARG 44 H 0.05 0.09 -0.18 -0.55 8.46 7.87 1x61A8 ARG 44 HA 0.13 0.02 0.54 -0.75 4.34 4.28 1x61A8 ARG 44 HB2 0.09 0.25 0.19 -0.04 1.90 2.40 1x61A8 ARG 44 HB3 0.05 -0.01 0.07 -0.04 1.80 1.88 1x61A8 ARG 44 HG2 0.06 -0.03 0.08 -0.04 1.67 1.74 1x61A8 ARG 44 HG3 0.06 -0.10 0.09 -0.04 1.67 1.67 1x61A8 ARG 44 HD2 0.04 -0.03 -0.08 -0.04 3.22 3.11 1x61A8 ARG 44 HD3 0.04 0.07 -0.46 -0.04 3.22 2.83 1x61A8 GLY 45 H 0.10 0.13 0.18 -0.55 8.43 8.28 1x61A8 GLY 45 HA2 0.05 -0.01 0.34 -0.51 4.01 3.88 1x61A8 GLY 45 HA3 0.03 0.05 0.41 -0.51 4.01 3.99 1x61A8 GLN 46 H 0.16 0.26 -0.02 -0.55 8.47 8.32 1x61A8 GLN 46 HA -0.08 0.04 0.43 -0.75 4.36 3.99 1x61A8 GLN 46 HB2 0.05 -0.13 0.10 -0.04 2.15 2.13 1x61A8 GLN 46 HB3 0.04 0.22 -0.30 -0.04 2.02 1.95 1x61A8 GLN 46 HG2 0.11 -0.04 -0.80 -0.04 2.40 1.64 1x61A8 GLN 46 HG3 0.22 0.09 -0.38 -0.04 2.39 2.28 1x61A8 GLN 46 HE21 0.04 0.09 -0.24 -0.04 6.97 6.81 1x61A8 GLN 46 HE22 0.03 -0.01 0.02 -0.04 7.69 7.68 1x61A8 HIS 47 H -0.03 0.09 0.13 -0.55 8.41 8.06 1x61A8 HIS 47 HA -0.21 0.14 0.59 -0.75 4.63 4.39 1x61A8 HIS 47 HB2 -0.02 -0.04 0.13 -0.04 3.26 3.28 1x61A8 HIS 47 HB3 -0.17 0.02 0.07 -0.04 3.20 3.07 1x61A8 HIS 47 HD2 -0.19 0.04 -0.00 -0.04 6.97 6.77 1x61A8 HIS 47 HE1 -0.04 0.02 0.00 -0.04 7.75 7.69 1x61A8 PHE 48 H -0.48 0.28 0.24 -0.55 8.34 7.82 1x61A8 PHE 48 HA 0.08 -0.04 0.52 -0.75 4.62 4.42 1x61A8 PHE 48 HB2 0.02 -0.06 -0.11 -0.04 3.15 2.96 1x61A8 PHE 48 HB3 0.02 0.12 -0.17 -0.04 3.06 2.99 1x61A8 PHE 48 HD2 0.07 0.09 -0.43 -0.04 7.28 6.97 1x61A8 PHE 48 HE2 0.13 0.00 -0.02 -0.04 7.38 7.45 1x61A8 PHE 48 HZ 0.09 -0.01 -0.02 -0.04 7.32 7.35 1x61A8 TYR 49 H 0.38 0.60 0.26 -0.55 8.29 8.98 1x61A8 TYR 49 HA -0.08 0.19 0.97 -0.75 4.56 4.89 1x61A8 TYR 49 HB2 0.12 0.06 0.14 -0.04 3.06 3.34 1x61A8 TYR 49 HB3 -0.01 0.03 -0.06 -0.04 2.98 2.90 1x61A8 TYR 49 HD2 -0.40 -0.00 -0.08 -0.04 7.15 6.62 1x61A8 TYR 49 HE2 -0.34 -0.02 -0.04 -0.04 6.85 6.41 1x61A8 ALA 50 H 0.13 0.20 0.15 -0.55 8.40 8.33 1x61A8 ALA 50 HA 0.21 0.50 1.05 -0.75 4.34 5.34 1x61A8 ALA 50 HB3 0.14 0.00 0.09 -0.04 1.41 1.60 1x61A8 VAL 51 H 0.28 0.35 0.02 -0.55 8.24 8.35 1x61A8 VAL 51 HA 0.17 0.15 0.88 -0.75 4.13 4.58 1x61A8 VAL 51 HB 0.33 -0.01 -0.02 -0.04 2.12 2.38 1x61A8 VAL 51 HG13 0.07 0.03 -0.13 -0.04 0.97 0.90 1x61A8 VAL 51 HG23 0.27 0.06 -0.27 -0.04 0.95 0.97 1x61A8 GLU 52 H 0.11 0.19 0.10 -0.55 8.60 8.46 1x61A8 GLU 52 HA 0.08 0.06 0.30 -0.75 4.29 3.97 1x61A8 GLU 52 HB2 0.14 0.22 -0.10 -0.04 2.09 2.31 1x61A8 GLU 52 HB3 0.08 0.05 0.19 -0.04 1.99 2.26 1x61A8 GLU 52 HG2 0.06 0.00 0.01 -0.04 2.34 2.38 1x61A8 GLU 52 HG3 0.08 -0.06 -0.20 -0.04 2.34 2.11 1x61A8 ARG 53 H 0.09 -0.01 -0.25 -0.55 8.46 7.74 1x61A8 ARG 53 HA 0.08 -0.02 0.21 -0.75 4.34 3.86 1x61A8 ARG 53 HB2 0.06 0.29 0.12 -0.04 1.90 2.34 1x61A8 ARG 53 HB3 0.07 0.02 0.17 -0.04 1.80 2.02 1x61A8 ARG 53 HG2 0.06 -0.04 -0.05 -0.04 1.67 1.60 1x61A8 ARG 53 HG3 0.06 -0.06 -0.35 -0.04 1.67 1.27 1x61A8 ARG 53 HD2 0.06 0.04 -0.00 -0.04 3.22 3.28 1x61A8 ARG 53 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 1x61A8 ARG 54 H 0.09 -0.08 -0.35 -0.55 8.46 7.56 1x61A8 ARG 54 HA -0.11 0.26 0.79 -0.75 4.34 4.52 1x61A8 ARG 54 HB2 0.06 0.28 -0.01 -0.04 1.90 2.19 1x61A8 ARG 54 HB3 -0.49 -0.16 0.05 -0.04 1.80 1.15 1x61A8 ARG 54 HG2 -0.06 0.11 -0.05 -0.04 1.67 1.62 1x61A8 ARG 54 HG3 0.04 0.16 -0.24 -0.04 1.67 1.59 1x61A8 ARG 54 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.22 1x61A8 ARG 54 HD3 -0.21 -0.11 0.02 -0.04 3.22 2.87 1x61A8 ALA 55 H -0.42 0.23 0.10 -0.55 8.40 7.76 1x61A8 ALA 55 HA -0.04 0.35 1.01 -0.75 4.34 4.90 1x61A8 ALA 55 HB3 -0.51 0.03 -0.10 -0.04 1.41 0.79 1x61A8 TYR 56 H 0.21 0.84 0.28 -0.55 8.29 9.08 1x61A8 TYR 56 HA 0.04 -0.02 1.09 -0.75 4.56 4.91 1x61A8 TYR 56 HB2 0.24 0.04 0.09 -0.04 3.06 3.39 1x61A8 TYR 56 HB3 0.13 -0.05 0.00 -0.04 2.98 3.03 1x61A8 TYR 56 HD2 0.08 -0.08 -0.08 -0.04 7.15 7.04 1x61A8 TYR 56 HE2 0.03 0.14 -0.07 -0.04 6.85 6.91 1x61A8 CYS 57 H 0.13 0.06 0.20 -0.55 8.50 8.34 1x61A8 CYS 57 HA 0.21 0.22 0.52 -0.75 4.58 4.77 1x61A8 CYS 57 HB2 0.10 0.10 0.09 -0.04 2.97 3.22 1x61A8 CYS 57 HB3 0.06 0.13 0.11 -0.04 2.97 3.22 1x61A8 GLU 58 H 0.22 0.30 0.13 -0.55 8.60 8.70 1x61A8 GLU 58 HA 0.31 0.09 0.28 -0.75 4.29 4.21 1x61A8 GLU 58 HB2 0.19 0.05 0.10 -0.04 2.09 2.39 1x61A8 GLU 58 HB3 0.13 -0.03 0.06 -0.04 1.99 2.12 1x61A8 GLU 58 HG2 0.13 0.03 -0.13 -0.04 2.34 2.33 1x61A8 GLU 58 HG3 0.26 0.01 0.01 -0.04 2.34 2.57 1x61A8 GLY 59 H 0.11 0.07 -0.29 -0.55 8.43 7.78 1x61A8 GLY 59 HA2 0.06 0.11 0.34 -0.51 4.01 4.00 1x61A8 GLY 59 HA3 0.06 0.04 0.27 -0.51 4.01 3.87 1x61A8 CYS 60 H 0.09 0.04 -0.10 -0.55 8.50 7.98 1x61A8 CYS 60 HA 0.03 0.10 0.43 -0.75 4.58 4.38 1x61A8 CYS 60 HB2 0.16 -0.06 0.22 -0.04 2.97 3.24 1x61A8 CYS 60 HB3 0.15 0.07 0.02 -0.04 2.97 3.16 1x61A8 TYR 61 H 0.19 0.51 -0.19 -0.55 8.29 8.25 1x61A8 TYR 61 HA -0.22 -0.00 0.26 -0.75 4.56 3.85 1x61A8 TYR 61 HB2 -0.12 -0.03 -0.10 -0.04 3.06 2.76 1x61A8 TYR 61 HB3 -0.33 0.10 -0.06 -0.04 2.98 2.65 1x61A8 TYR 61 HD2 -0.42 0.01 -0.16 -0.04 7.15 6.54 1x61A8 TYR 61 HE2 -0.19 0.01 -0.07 -0.04 6.85 6.56 1x61A8 VAL 62 H 0.03 0.52 -0.47 -0.55 8.24 7.78 1x61A8 VAL 62 HA -0.16 0.02 0.50 -0.75 4.13 3.75 1x61A8 VAL 62 HB 0.01 0.16 0.14 -0.04 2.12 2.39 1x61A8 VAL 62 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.83 1x61A8 VAL 62 HG23 0.08 -0.00 0.00 -0.04 0.95 0.99 1x61A8 ALA 63 H -0.05 0.44 0.06 -0.55 8.40 8.31 1x61A8 ALA 63 HA -0.05 0.00 0.45 -0.75 4.34 3.99 1x61A8 ALA 63 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.45 1x61A8 THR 64 H -0.16 0.58 -0.19 -0.55 8.28 7.97 1x61A8 THR 64 HA -0.13 0.08 0.40 -0.75 4.39 3.98 1x61A8 THR 64 HB -0.25 0.05 -0.03 -0.04 4.32 4.04 1x61A8 THR 64 HG23 -0.23 -0.07 -0.10 -0.04 1.22 0.79 1x61A8 LEU 65 H -0.28 0.23 -0.28 -0.55 8.37 7.50 1x61A8 LEU 65 HA -0.19 0.02 0.27 -0.75 4.35 3.69 1x61A8 LEU 65 HB2 -0.18 0.13 0.16 -0.04 1.64 1.71 1x61A8 LEU 65 HB3 -0.15 -0.06 -0.01 -0.04 1.64 1.38 1x61A8 LEU 65 HG -0.58 0.19 0.13 -0.04 1.64 1.34 1x61A8 LEU 65 HD13 -0.29 -0.04 0.02 -0.04 0.93 0.58 1x61A8 LEU 65 HD23 -0.27 -0.03 0.01 -0.04 0.89 0.56 1x61A8 GLU 66 H -0.11 0.29 -0.20 -0.55 8.60 8.04 1x61A8 GLU 66 HA -0.06 0.00 0.43 -0.75 4.29 3.91 1x61A8 GLU 66 HB2 -0.04 -0.08 0.04 -0.04 2.09 1.98 1x61A8 GLU 66 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.94 1x61A8 GLU 66 HG2 -0.06 0.07 0.23 -0.04 2.34 2.54 1x61A8 GLU 66 HG3 -0.05 0.10 -0.00 -0.04 2.34 2.35 1x61A8 SER 67 H -0.08 0.48 -0.19 -0.55 8.46 8.13 1x61A8 SER 67 HA -0.04 -0.05 0.69 -0.75 4.49 4.33 1x61A8 SER 67 HB2 -0.05 -0.05 0.10 -0.04 3.95 3.92 1x61A8 SER 67 HB3 -0.06 -0.02 0.16 -0.04 3.93 3.98 1x61A8 GLY 68 H -0.04 0.05 0.17 -0.55 8.43 8.06 1x61A8 GLY 68 HA2 -0.04 -0.11 0.35 -0.51 4.01 3.71 1x61A8 GLY 68 HA3 -0.05 0.13 0.65 -0.51 4.01 4.23 1x61A8 PRO 69 HA -0.04 0.01 0.44 -0.51 4.44 4.33 1x61A8 PRO 69 HB2 -0.03 0.13 0.05 -0.04 2.28 2.39 1x61A8 PRO 69 HB3 -0.03 -0.05 0.12 -0.04 2.02 2.03 1x61A8 PRO 69 HG2 -0.04 0.08 0.04 -0.04 2.03 2.07 1x61A8 PRO 69 HG3 -0.03 -0.02 0.08 -0.04 2.03 2.02 1x61A8 PRO 69 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 1x61A8 PRO 69 HD3 -0.03 0.05 0.18 -0.04 3.65 3.80 1x61A8 SER 70 H -0.04 0.00 0.12 -0.55 8.46 8.00 1x61A8 SER 70 HA -0.08 0.19 0.47 -0.75 4.49 4.31 1x61A8 SER 70 HB2 -0.05 -0.20 0.10 -0.04 3.95 3.76 1x61A8 SER 70 HB3 -0.05 0.08 0.09 -0.04 3.93 4.01 1x61A8 SER 71 H -0.06 0.03 0.11 -0.55 8.46 7.98 1x61A8 SER 71 HA -0.03 0.25 0.73 -0.75 4.49 4.68 1x61A8 SER 71 HB2 -0.06 0.06 0.05 -0.04 3.95 3.95 1x61A8 SER 71 HB3 -0.02 -0.12 0.10 -0.04 3.93 3.85 1x61A8 GLY 72 H -0.02 0.03 0.04 -0.55 8.43 7.93 1x61A8 GLY 72 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 1x61A8 GLY 72 HA3 -0.01 0.08 0.10 -0.51 4.01 3.67