============================================================================= 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 -2.905 1.785 -1.151 -99.200 -91.000 HIS 30 0.900 -9.449 -3.410 -4.504 -99.200 -91.000 PHE 34 1.000 0.862 -2.179 -0.422 -99.200 -91.000 HIS 47 0.900 9.510 -6.041 5.879 -99.200 -91.000 PHE 48 1.000 4.755 -3.470 2.489 -99.200 -91.000 TYR 49 0.840 13.231 -1.449 2.839 -99.200 -91.000 TYR 56 0.840 10.170 3.049 -4.299 -99.200 -91.000 TYR 61 0.840 15.181 0.639 1.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x61A18 GLY 1 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 1x61A18 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.60 1x61A18 SER 2 H -0.01 0.16 0.06 -0.55 8.46 8.13 1x61A18 SER 2 HA -0.00 0.02 0.60 -0.75 4.49 4.35 1x61A18 SER 2 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.88 1x61A18 SER 2 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1x61A18 SER 3 H -0.00 0.14 0.19 -0.55 8.46 8.24 1x61A18 SER 3 HA -0.01 0.19 0.91 -0.75 4.49 4.83 1x61A18 SER 3 HB2 -0.00 0.09 -0.02 -0.04 3.95 3.97 1x61A18 SER 3 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.91 1x61A18 GLY 4 H -0.01 0.23 0.08 -0.55 8.43 8.18 1x61A18 GLY 4 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 1x61A18 GLY 4 HA3 -0.01 0.17 0.63 -0.51 4.01 4.29 1x61A18 SER 5 H -0.01 0.09 0.11 -0.55 8.46 8.10 1x61A18 SER 5 HA -0.02 0.15 0.52 -0.75 4.49 4.38 1x61A18 SER 5 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.01 1x61A18 SER 5 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.95 1x61A18 SER 6 H -0.02 0.02 0.02 -0.55 8.46 7.93 1x61A18 SER 6 HA -0.05 0.17 0.74 -0.75 4.49 4.59 1x61A18 SER 6 HB2 -0.02 -0.04 0.19 -0.04 3.95 4.03 1x61A18 SER 6 HB3 -0.05 0.05 0.06 -0.04 3.93 3.95 1x61A18 GLY 7 H -0.09 0.26 0.13 -0.55 8.43 8.18 1x61A18 GLY 7 HA2 -0.07 0.14 0.77 -0.51 4.01 4.33 1x61A18 GLY 7 HA3 -0.08 0.14 0.11 -0.51 4.01 3.66 1x61A18 CYS 8 H -0.13 0.45 -0.18 -0.55 8.50 8.09 1x61A18 CYS 8 HA -0.37 0.33 0.82 -0.75 4.58 4.61 1x61A18 CYS 8 HB2 -0.60 0.09 -0.08 -0.04 2.97 2.33 1x61A18 CYS 8 HB3 -0.17 -0.11 0.09 -0.04 2.97 2.74 1x61A18 GLY 9 H -0.72 0.79 0.36 -0.55 8.43 8.32 1x61A18 GLY 9 HA2 -0.13 0.14 0.38 -0.51 4.01 3.89 1x61A18 GLY 9 HA3 -0.37 0.04 0.30 -0.51 4.01 3.46 1x61A18 GLY 10 H 0.02 -0.08 -0.24 -0.55 8.43 7.58 1x61A18 GLY 10 HA2 0.22 0.21 0.48 -0.51 4.01 4.41 1x61A18 GLY 10 HA3 0.25 -0.12 0.27 -0.51 4.01 3.89 1x61A18 CYS 11 H 0.07 -0.13 0.03 -0.55 8.50 7.91 1x61A18 CYS 11 HA 0.05 0.25 0.74 -0.75 4.58 4.87 1x61A18 CYS 11 HB2 0.07 0.05 0.05 -0.04 2.97 3.10 1x61A18 CYS 11 HB3 0.10 0.02 0.07 -0.04 2.97 3.12 1x61A18 GLY 12 H -0.01 -0.11 0.05 -0.55 8.43 7.82 1x61A18 GLY 12 HA2 -0.03 0.26 0.35 -0.51 4.01 4.08 1x61A18 GLY 12 HA3 0.00 0.22 0.85 -0.51 4.01 4.57 1x61A18 GLU 13 H 0.05 0.02 -0.08 -0.55 8.60 8.04 1x61A18 GLU 13 HA 0.03 0.08 0.40 -0.75 4.29 4.05 1x61A18 GLU 13 HB2 0.22 -0.08 0.06 -0.04 2.09 2.25 1x61A18 GLU 13 HB3 0.08 0.06 0.10 -0.04 1.99 2.19 1x61A18 GLU 13 HG2 0.04 0.06 0.02 -0.04 2.34 2.41 1x61A18 GLU 13 HG3 0.07 -0.04 0.02 -0.04 2.34 2.34 1x61A18 ASP 14 H 0.03 0.08 0.18 -0.55 8.40 8.15 1x61A18 ASP 14 HA -0.02 0.21 0.57 -0.75 4.63 4.64 1x61A18 ASP 14 HB2 0.02 -0.09 0.04 -0.04 2.71 2.65 1x61A18 ASP 14 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 1x61A18 VAL 15 H -0.02 0.45 -0.08 -0.55 8.24 8.04 1x61A18 VAL 15 HA 0.23 0.13 0.84 -0.75 4.13 4.58 1x61A18 VAL 15 HB -0.07 0.02 -0.12 -0.04 2.12 1.91 1x61A18 VAL 15 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 1x61A18 VAL 15 HG23 -0.41 0.02 -0.46 -0.04 0.95 0.06 1x61A18 VAL 16 H 0.08 0.26 0.05 -0.55 8.24 8.07 1x61A18 VAL 16 HA 0.01 0.15 0.78 -0.75 4.13 4.33 1x61A18 VAL 16 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 1x61A18 VAL 16 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 1x61A18 VAL 16 HG23 0.01 0.04 -0.26 -0.04 0.95 0.70 1x61A18 GLY 17 H 0.01 0.17 -0.06 -0.55 8.43 8.01 1x61A18 GLY 17 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1x61A18 GLY 17 HA3 0.01 0.11 0.51 -0.51 4.01 4.13 1x61A18 ASP 18 H 0.00 0.15 0.11 -0.55 8.40 8.11 1x61A18 ASP 18 HA 0.00 0.04 0.43 -0.75 4.63 4.34 1x61A18 ASP 18 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 1x61A18 ASP 18 HB3 0.00 -0.01 0.21 -0.04 2.70 2.86 1x61A18 GLY 19 H 0.00 0.20 0.29 -0.55 8.43 8.37 1x61A18 GLY 19 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 1x61A18 GLY 19 HA3 0.00 0.16 0.87 -0.51 4.01 4.53 1x61A18 ALA 20 H 0.01 0.21 -0.45 -0.55 8.40 7.63 1x61A18 ALA 20 HA 0.02 0.07 0.44 -0.75 4.34 4.12 1x61A18 ALA 20 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.35 1x61A18 GLY 21 H 0.04 -0.05 0.06 -0.55 8.43 7.94 1x61A18 GLY 21 HA2 0.02 -0.09 0.29 -0.51 4.01 3.73 1x61A18 GLY 21 HA3 -0.00 0.20 0.57 -0.51 4.01 4.27 1x61A18 VAL 22 H -0.01 0.40 0.21 -0.55 8.24 8.29 1x61A18 VAL 22 HA -0.08 0.16 0.72 -0.75 4.13 4.18 1x61A18 VAL 22 HB -0.16 0.06 0.10 -0.04 2.12 2.08 1x61A18 VAL 22 HG13 -0.61 0.01 -0.20 -0.04 0.97 0.13 1x61A18 VAL 22 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.80 1x61A18 VAL 23 H -0.07 0.24 0.16 -0.55 8.24 8.03 1x61A18 VAL 23 HA -0.03 0.34 0.91 -0.75 4.13 4.60 1x61A18 VAL 23 HB -0.02 -0.02 0.18 -0.04 2.12 2.21 1x61A18 VAL 23 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1x61A18 VAL 23 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.82 1x61A18 ALA 24 H 0.10 0.53 0.17 -0.55 8.40 8.65 1x61A18 ALA 24 HA 0.07 0.11 0.74 -0.75 4.34 4.50 1x61A18 ALA 24 HB3 -0.12 0.01 -0.20 -0.04 1.41 1.06 1x61A18 LEU 25 H 0.12 0.18 0.09 -0.55 8.37 8.21 1x61A18 LEU 25 HA 0.10 0.03 0.29 -0.75 4.35 4.02 1x61A18 LEU 25 HB2 0.21 0.20 -0.02 -0.04 1.64 2.00 1x61A18 LEU 25 HB3 0.13 0.01 0.11 -0.04 1.64 1.85 1x61A18 LEU 25 HG 0.19 -0.12 -0.30 -0.04 1.64 1.38 1x61A18 LEU 25 HD13 0.10 0.02 -0.32 -0.04 0.93 0.69 1x61A18 LEU 25 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.92 1x61A18 ASP 26 H 0.07 0.03 -0.24 -0.55 8.40 7.71 1x61A18 ASP 26 HA 0.03 -0.00 0.20 -0.75 4.63 4.10 1x61A18 ASP 26 HB2 0.05 0.10 -0.40 -0.04 2.71 2.42 1x61A18 ASP 26 HB3 0.02 0.03 0.23 -0.04 2.70 2.94 1x61A18 ARG 27 H 0.09 0.09 -0.53 -0.55 8.46 7.57 1x61A18 ARG 27 HA -0.09 0.18 0.75 -0.75 4.34 4.43 1x61A18 ARG 27 HB2 0.34 0.20 -0.07 -0.04 1.90 2.32 1x61A18 ARG 27 HB3 -0.51 -0.15 0.06 -0.04 1.80 1.16 1x61A18 ARG 27 HG2 0.02 0.21 -0.21 -0.04 1.67 1.65 1x61A18 ARG 27 HG3 0.13 0.01 -0.06 -0.04 1.67 1.71 1x61A18 ARG 27 HD2 -0.21 -0.09 0.05 -0.04 3.22 2.93 1x61A18 ARG 27 HD3 -0.14 -0.01 0.11 -0.04 3.22 3.13 1x61A18 VAL 28 H -0.51 0.22 0.20 -0.55 8.24 7.59 1x61A18 VAL 28 HA -0.17 0.27 0.96 -0.75 4.13 4.44 1x61A18 VAL 28 HB -0.26 0.33 0.17 -0.04 2.12 2.32 1x61A18 VAL 28 HG13 -0.16 -0.04 -0.28 -0.04 0.97 0.45 1x61A18 VAL 28 HG23 -0.11 0.02 -0.27 -0.04 0.95 0.55 1x61A18 PHE 29 H -0.02 0.69 0.24 -0.55 8.34 8.71 1x61A18 PHE 29 HA -0.14 -0.02 0.89 -0.75 4.62 4.59 1x61A18 PHE 29 HB2 0.01 0.08 -0.04 -0.04 3.15 3.16 1x61A18 PHE 29 HB3 0.10 -0.06 -0.01 -0.04 3.06 3.05 1x61A18 PHE 29 HD2 -0.06 0.02 -0.16 -0.04 7.28 7.04 1x61A18 PHE 29 HE2 0.03 0.24 -0.24 -0.04 7.38 7.36 1x61A18 PHE 29 HZ 0.05 0.11 -0.12 -0.04 7.32 7.32 1x61A18 HIS 30 H -0.00 0.10 0.16 -0.55 8.41 8.12 1x61A18 HIS 30 HA 0.04 0.07 0.53 -0.75 4.63 4.52 1x61A18 HIS 30 HB2 0.07 -0.06 0.21 -0.04 3.26 3.44 1x61A18 HIS 30 HB3 0.04 0.01 0.09 -0.04 3.20 3.30 1x61A18 HIS 30 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.87 1x61A18 HIS 30 HE1 -0.00 0.05 -0.10 -0.04 7.75 7.66 1x61A18 VAL 31 H 0.14 0.12 0.22 -0.55 8.24 8.17 1x61A18 VAL 31 HA 0.09 0.09 0.33 -0.75 4.13 3.88 1x61A18 VAL 31 HB 0.05 0.09 0.01 -0.04 2.12 2.24 1x61A18 VAL 31 HG13 0.04 -0.01 0.08 -0.04 0.97 1.05 1x61A18 VAL 31 HG23 0.05 -0.02 0.03 -0.04 0.95 0.96 1x61A18 GLY 32 H 0.11 -0.12 -0.56 -0.55 8.43 7.31 1x61A18 GLY 32 HA2 0.05 0.15 0.54 -0.51 4.01 4.24 1x61A18 GLY 32 HA3 0.05 -0.01 0.21 -0.51 4.01 3.75 1x61A18 CYS 33 H 0.17 -0.15 -0.06 -0.55 8.50 7.91 1x61A18 CYS 33 HA 0.08 0.09 0.31 -0.75 4.58 4.31 1x61A18 CYS 33 HB2 0.22 -0.19 0.24 -0.04 2.97 3.20 1x61A18 CYS 33 HB3 0.19 0.02 0.02 -0.04 2.97 3.17 1x61A18 PHE 34 H 0.25 0.40 -0.30 -0.55 8.34 8.13 1x61A18 PHE 34 HA -0.25 -0.00 0.27 -0.75 4.62 3.89 1x61A18 PHE 34 HB2 -0.01 -0.10 -0.16 -0.04 3.15 2.84 1x61A18 PHE 34 HB3 -0.10 0.02 -0.09 -0.04 3.06 2.84 1x61A18 PHE 34 HD2 -0.63 -0.05 -0.28 -0.04 7.28 6.28 1x61A18 PHE 34 HE2 -1.10 0.06 -0.22 -0.04 7.38 6.09 1x61A18 PHE 34 HZ -0.57 -0.03 -0.20 -0.04 7.32 6.48 1x61A18 VAL 35 H -0.41 0.21 0.30 -0.55 8.24 7.79 1x61A18 VAL 35 HA -0.30 0.03 0.78 -0.75 4.13 3.88 1x61A18 VAL 35 HB -0.13 -0.21 -0.41 -0.04 2.12 1.33 1x61A18 VAL 35 HG13 -0.06 -0.04 -0.57 -0.04 0.97 0.26 1x61A18 VAL 35 HG23 -0.13 -0.01 -0.02 -0.04 0.95 0.76 1x61A18 CYS 36 H -0.19 0.35 0.15 -0.55 8.50 8.27 1x61A18 CYS 36 HA -0.30 0.33 0.50 -0.75 4.58 4.36 1x61A18 CYS 36 HB2 -0.08 0.12 0.21 -0.04 2.97 3.18 1x61A18 CYS 36 HB3 -0.08 -0.31 0.21 -0.04 2.97 2.75 1x61A18 SER 37 H -0.38 0.18 0.40 -0.55 8.46 8.11 1x61A18 SER 37 HA -0.19 0.30 0.81 -0.75 4.49 4.65 1x61A18 SER 37 HB2 -0.43 -0.00 0.12 -0.04 3.95 3.59 1x61A18 SER 37 HB3 -0.96 -0.09 0.09 -0.04 3.93 2.93 1x61A18 THR 38 H -0.03 -0.19 0.11 -0.55 8.28 7.62 1x61A18 THR 38 HA 0.05 0.32 0.81 -0.75 4.39 4.82 1x61A18 THR 38 HB 0.11 -0.26 0.23 -0.04 4.32 4.36 1x61A18 THR 38 HG23 0.04 0.05 -0.12 -0.04 1.22 1.15 1x61A18 CYS 39 H 0.02 -0.06 0.15 -0.55 8.50 8.05 1x61A18 CYS 39 HA 0.00 0.26 0.56 -0.75 4.58 4.65 1x61A18 CYS 39 HB2 0.00 0.10 0.06 -0.04 2.97 3.10 1x61A18 CYS 39 HB3 0.02 0.03 0.08 -0.04 2.97 3.05 1x61A18 ARG 40 H -0.05 -0.21 -0.42 -0.55 8.46 7.23 1x61A18 ARG 40 HA -0.10 0.34 0.18 -0.75 4.34 4.00 1x61A18 ARG 40 HB2 -0.03 0.18 -0.34 -0.04 1.90 1.67 1x61A18 ARG 40 HB3 -0.05 -0.01 0.18 -0.04 1.80 1.88 1x61A18 ARG 40 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.48 1x61A18 ARG 40 HG3 -0.08 0.20 -0.05 -0.04 1.67 1.70 1x61A18 ARG 40 HD2 -0.05 0.11 -0.25 -0.04 3.22 3.00 1x61A18 ARG 40 HD3 -0.05 -0.40 -0.93 -0.04 3.22 1.80 1x61A18 ALA 41 H -0.06 -0.18 -0.05 -0.55 8.40 7.57 1x61A18 ALA 41 HA -0.03 0.26 0.64 -0.75 4.34 4.46 1x61A18 ALA 41 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 1x61A18 GLN 42 H -0.01 0.13 0.16 -0.55 8.47 8.20 1x61A18 GLN 42 HA -0.04 0.27 0.56 -0.75 4.36 4.39 1x61A18 GLN 42 HB2 0.01 -0.05 0.24 -0.04 2.15 2.30 1x61A18 GLN 42 HB3 0.02 -0.02 0.10 -0.04 2.02 2.07 1x61A18 GLN 42 HG2 0.01 0.21 0.12 -0.04 2.40 2.70 1x61A18 GLN 42 HG3 0.00 -0.01 0.10 -0.04 2.39 2.44 1x61A18 GLN 42 HE21 0.03 0.23 -0.02 -0.04 6.97 7.18 1x61A18 GLN 42 HE22 0.03 -0.09 -0.08 -0.04 7.69 7.51 1x61A18 LEU 43 H -0.11 0.54 0.28 -0.55 8.37 8.53 1x61A18 LEU 43 HA 0.02 0.12 0.60 -0.75 4.35 4.34 1x61A18 LEU 43 HB2 -0.62 0.06 -0.22 -0.04 1.64 0.82 1x61A18 LEU 43 HB3 -0.34 0.01 -0.12 -0.04 1.64 1.15 1x61A18 LEU 43 HG -0.30 0.18 -0.13 -0.04 1.64 1.35 1x61A18 LEU 43 HD13 -0.54 -0.00 -0.47 -0.04 0.93 -0.13 1x61A18 LEU 43 HD23 -0.02 -0.03 -0.24 -0.04 0.89 0.56 1x61A18 ARG 44 H 0.06 0.08 -0.33 -0.55 8.46 7.72 1x61A18 ARG 44 HA 0.12 0.02 0.45 -0.75 4.34 4.17 1x61A18 ARG 44 HB2 0.08 0.30 0.19 -0.04 1.90 2.43 1x61A18 ARG 44 HB3 0.06 -0.04 0.12 -0.04 1.80 1.90 1x61A18 ARG 44 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 1x61A18 ARG 44 HG3 0.06 -0.15 0.10 -0.04 1.67 1.64 1x61A18 ARG 44 HD2 0.04 0.06 -0.29 -0.04 3.22 2.99 1x61A18 ARG 44 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 1x61A18 GLY 45 H 0.13 0.18 0.15 -0.55 8.43 8.34 1x61A18 GLY 45 HA2 0.09 -0.01 0.39 -0.51 4.01 3.97 1x61A18 GLY 45 HA3 0.07 0.09 0.58 -0.51 4.01 4.24 1x61A18 GLN 46 H 0.12 0.33 -0.71 -0.55 8.47 7.66 1x61A18 GLN 46 HA 0.11 -0.00 0.32 -0.75 4.36 4.03 1x61A18 GLN 46 HB2 0.14 -0.10 0.11 -0.04 2.15 2.25 1x61A18 GLN 46 HB3 0.10 0.02 0.05 -0.04 2.02 2.14 1x61A18 GLN 46 HG2 0.13 -0.08 -0.38 -0.04 2.40 2.03 1x61A18 GLN 46 HG3 0.22 0.08 -0.31 -0.04 2.39 2.34 1x61A18 GLN 46 HE21 0.06 -0.05 0.03 -0.04 6.97 6.97 1x61A18 GLN 46 HE22 0.04 -0.13 0.07 -0.04 7.69 7.63 1x61A18 HIS 47 H 0.19 0.02 0.16 -0.55 8.41 8.23 1x61A18 HIS 47 HA -0.12 0.19 0.59 -0.75 4.63 4.53 1x61A18 HIS 47 HB2 -0.03 0.00 0.15 -0.04 3.26 3.34 1x61A18 HIS 47 HB3 -0.04 -0.09 0.02 -0.04 3.20 3.05 1x61A18 HIS 47 HD2 -0.10 -0.03 0.03 -0.04 6.97 6.82 1x61A18 HIS 47 HE1 -0.33 0.01 0.06 -0.04 7.75 7.45 1x61A18 PHE 48 H -0.44 0.28 0.22 -0.55 8.34 7.85 1x61A18 PHE 48 HA 0.03 -0.06 0.57 -0.75 4.62 4.40 1x61A18 PHE 48 HB2 0.01 -0.05 -0.07 -0.04 3.15 2.99 1x61A18 PHE 48 HB3 0.02 0.05 -0.21 -0.04 3.06 2.88 1x61A18 PHE 48 HD2 0.11 0.08 -0.43 -0.04 7.28 7.00 1x61A18 PHE 48 HE2 0.18 0.05 -0.09 -0.04 7.38 7.48 1x61A18 PHE 48 HZ 0.08 -0.01 -0.08 -0.04 7.32 7.27 1x61A18 TYR 49 H 0.33 0.45 0.25 -0.55 8.29 8.76 1x61A18 TYR 49 HA -0.18 0.22 0.98 -0.75 4.56 4.83 1x61A18 TYR 49 HB2 0.04 0.06 0.09 -0.04 3.06 3.20 1x61A18 TYR 49 HB3 -0.11 0.01 -0.03 -0.04 2.98 2.81 1x61A18 TYR 49 HD2 -0.51 -0.02 -0.13 -0.04 7.15 6.45 1x61A18 TYR 49 HE2 -0.41 -0.03 -0.05 -0.04 6.85 6.32 1x61A18 ALA 50 H 0.11 0.22 0.13 -0.55 8.40 8.31 1x61A18 ALA 50 HA 0.19 0.48 1.05 -0.75 4.34 5.31 1x61A18 ALA 50 HB3 0.12 0.00 0.06 -0.04 1.41 1.54 1x61A18 VAL 51 H 0.25 0.29 -0.03 -0.55 8.24 8.21 1x61A18 VAL 51 HA 0.14 0.16 0.87 -0.75 4.13 4.56 1x61A18 VAL 51 HB 0.25 -0.03 -0.01 -0.04 2.12 2.29 1x61A18 VAL 51 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 1x61A18 VAL 51 HG23 0.24 0.04 -0.35 -0.04 0.95 0.83 1x61A18 GLU 52 H 0.09 0.19 0.10 -0.55 8.60 8.44 1x61A18 GLU 52 HA 0.07 0.06 0.31 -0.75 4.29 3.97 1x61A18 GLU 52 HB2 0.12 0.24 0.03 -0.04 2.09 2.43 1x61A18 GLU 52 HB3 0.07 0.04 0.18 -0.04 1.99 2.24 1x61A18 GLU 52 HG2 0.05 0.02 0.00 -0.04 2.34 2.37 1x61A18 GLU 52 HG3 0.07 -0.09 -0.27 -0.04 2.34 2.01 1x61A18 ARG 53 H 0.09 -0.00 -0.18 -0.55 8.46 7.81 1x61A18 ARG 53 HA 0.08 -0.01 0.23 -0.75 4.34 3.88 1x61A18 ARG 53 HB2 0.05 0.28 0.10 -0.04 1.90 2.29 1x61A18 ARG 53 HB3 0.07 0.02 0.17 -0.04 1.80 2.02 1x61A18 ARG 53 HG2 0.06 -0.00 -0.03 -0.04 1.67 1.66 1x61A18 ARG 53 HG3 0.06 -0.13 -0.32 -0.04 1.67 1.23 1x61A18 ARG 53 HD2 0.04 0.02 -0.08 -0.04 3.22 3.16 1x61A18 ARG 53 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 1x61A18 ARG 54 H 0.09 -0.12 -0.35 -0.55 8.46 7.53 1x61A18 ARG 54 HA -0.09 0.27 0.79 -0.75 4.34 4.55 1x61A18 ARG 54 HB2 0.15 0.29 -0.03 -0.04 1.90 2.26 1x61A18 ARG 54 HB3 -0.40 -0.17 0.04 -0.04 1.80 1.22 1x61A18 ARG 54 HG2 -0.05 0.11 -0.03 -0.04 1.67 1.65 1x61A18 ARG 54 HG3 0.05 0.17 -0.23 -0.04 1.67 1.63 1x61A18 ARG 54 HD2 0.15 -0.01 -0.03 -0.04 3.22 3.28 1x61A18 ARG 54 HD3 -0.22 -0.13 0.01 -0.04 3.22 2.84 1x61A18 ALA 55 H -0.41 0.22 0.09 -0.55 8.40 7.76 1x61A18 ALA 55 HA -0.02 0.45 1.04 -0.75 4.34 5.05 1x61A18 ALA 55 HB3 -0.51 0.04 -0.09 -0.04 1.41 0.82 1x61A18 TYR 56 H 0.21 0.70 0.22 -0.55 8.29 8.87 1x61A18 TYR 56 HA 0.03 -0.03 1.09 -0.75 4.56 4.88 1x61A18 TYR 56 HB2 0.20 0.04 0.04 -0.04 3.06 3.29 1x61A18 TYR 56 HB3 0.11 -0.04 -0.01 -0.04 2.98 2.99 1x61A18 TYR 56 HD2 0.06 -0.08 -0.10 -0.04 7.15 6.99 1x61A18 TYR 56 HE2 0.01 0.14 -0.09 -0.04 6.85 6.87 1x61A18 CYS 57 H 0.12 0.04 0.20 -0.55 8.50 8.31 1x61A18 CYS 57 HA 0.20 0.24 0.54 -0.75 4.58 4.80 1x61A18 CYS 57 HB2 0.10 0.09 0.08 -0.04 2.97 3.20 1x61A18 CYS 57 HB3 0.06 0.11 0.09 -0.04 2.97 3.19 1x61A18 GLU 58 H 0.19 0.32 0.11 -0.55 8.60 8.67 1x61A18 GLU 58 HA 0.28 0.10 0.26 -0.75 4.29 4.17 1x61A18 GLU 58 HB2 0.14 0.07 0.09 -0.04 2.09 2.35 1x61A18 GLU 58 HB3 0.12 -0.07 0.08 -0.04 1.99 2.08 1x61A18 GLU 58 HG2 0.12 0.02 -0.15 -0.04 2.34 2.29 1x61A18 GLU 58 HG3 0.23 0.03 -0.01 -0.04 2.34 2.54 1x61A18 GLY 59 H 0.10 0.08 -0.22 -0.55 8.43 7.84 1x61A18 GLY 59 HA2 0.05 0.11 0.33 -0.51 4.01 3.98 1x61A18 GLY 59 HA3 0.05 0.03 0.28 -0.51 4.01 3.87 1x61A18 CYS 60 H 0.08 0.03 -0.11 -0.55 8.50 7.94 1x61A18 CYS 60 HA 0.02 0.08 0.41 -0.75 4.58 4.33 1x61A18 CYS 60 HB2 0.15 -0.06 0.20 -0.04 2.97 3.23 1x61A18 CYS 60 HB3 0.14 0.06 0.01 -0.04 2.97 3.14 1x61A18 TYR 61 H 0.16 0.52 -0.19 -0.55 8.29 8.22 1x61A18 TYR 61 HA -0.25 -0.03 0.26 -0.75 4.56 3.78 1x61A18 TYR 61 HB2 -0.20 -0.05 -0.14 -0.04 3.06 2.64 1x61A18 TYR 61 HB3 -0.41 0.14 -0.06 -0.04 2.98 2.60 1x61A18 TYR 61 HD2 -0.48 -0.01 -0.15 -0.04 7.15 6.47 1x61A18 TYR 61 HE2 -0.20 0.01 -0.07 -0.04 6.85 6.56 1x61A18 VAL 62 H -0.01 0.55 -0.48 -0.55 8.24 7.76 1x61A18 VAL 62 HA -0.21 0.03 0.54 -0.75 4.13 3.73 1x61A18 VAL 62 HB -0.01 0.15 0.15 -0.04 2.12 2.37 1x61A18 VAL 62 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1x61A18 VAL 62 HG23 0.06 0.00 -0.04 -0.04 0.95 0.93 1x61A18 ALA 63 H -0.06 0.52 0.16 -0.55 8.40 8.48 1x61A18 ALA 63 HA -0.06 0.01 0.44 -0.75 4.34 3.98 1x61A18 ALA 63 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.43 1x61A18 THR 64 H -0.16 0.69 -0.17 -0.55 8.28 8.09 1x61A18 THR 64 HA -0.13 0.01 0.35 -0.75 4.39 3.86 1x61A18 THR 64 HB -0.25 -0.01 -0.05 -0.04 4.32 3.98 1x61A18 THR 64 HG23 -0.25 -0.04 -0.09 -0.04 1.22 0.80 1x61A18 LEU 65 H -0.29 0.33 -0.22 -0.55 8.37 7.64 1x61A18 LEU 65 HA -0.20 -0.04 0.36 -0.75 4.35 3.72 1x61A18 LEU 65 HB2 -0.18 0.17 0.17 -0.04 1.64 1.75 1x61A18 LEU 65 HB3 -0.16 -0.02 0.04 -0.04 1.64 1.45 1x61A18 LEU 65 HG -0.55 0.31 0.24 -0.04 1.64 1.60 1x61A18 LEU 65 HD13 -0.26 -0.03 0.03 -0.04 0.93 0.63 1x61A18 LEU 65 HD23 -0.36 -0.04 0.03 -0.04 0.89 0.48 1x61A18 GLU 66 H -0.11 0.29 -0.28 -0.55 8.60 7.95 1x61A18 GLU 66 HA -0.06 -0.02 0.34 -0.75 4.29 3.79 1x61A18 GLU 66 HB2 -0.06 0.27 0.20 -0.04 2.09 2.46 1x61A18 GLU 66 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.88 1x61A18 GLU 66 HG2 -0.06 0.02 0.09 -0.04 2.34 2.35 1x61A18 GLU 66 HG3 -0.05 -0.05 0.08 -0.04 2.34 2.28 1x61A18 SER 67 H -0.07 0.22 -0.07 -0.55 8.46 7.99 1x61A18 SER 67 HA -0.05 0.03 0.47 -0.75 4.49 4.19 1x61A18 SER 67 HB2 -0.05 -0.04 0.03 -0.04 3.95 3.85 1x61A18 SER 67 HB3 -0.04 -0.07 0.09 -0.04 3.93 3.87 1x61A18 GLY 68 H -0.10 0.45 -0.30 -0.55 8.43 7.93 1x61A18 GLY 68 HA2 -0.07 -0.01 0.42 -0.51 4.01 3.84 1x61A18 GLY 68 HA3 -0.11 -0.11 0.31 -0.51 4.01 3.59 1x61A18 PRO 69 HA -0.04 0.15 0.39 -0.51 4.44 4.43 1x61A18 PRO 69 HB2 -0.03 0.02 0.07 -0.04 2.28 2.30 1x61A18 PRO 69 HB3 -0.03 0.03 0.14 -0.04 2.02 2.12 1x61A18 PRO 69 HG2 -0.03 -0.01 -0.05 -0.04 2.03 1.89 1x61A18 PRO 69 HG3 -0.03 0.00 0.06 -0.04 2.03 2.03 1x61A18 PRO 69 HD2 -0.05 -0.02 0.19 -0.04 3.68 3.76 1x61A18 PRO 69 HD3 -0.04 0.28 0.28 -0.04 3.65 4.12 1x61A18 SER 70 H -0.06 0.06 -1.16 -0.55 8.46 6.75 1x61A18 SER 70 HA -0.04 -0.03 0.23 -0.75 4.49 3.90 1x61A18 SER 70 HB2 -0.08 -0.03 0.02 -0.04 3.95 3.83 1x61A18 SER 70 HB3 -0.06 0.04 -0.00 -0.04 3.93 3.86 1x61A18 SER 71 H -0.04 0.15 -0.46 -0.55 8.46 7.57 1x61A18 SER 71 HA -0.02 -0.03 0.57 -0.75 4.49 4.25 1x61A18 SER 71 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.89 1x61A18 SER 71 HB3 -0.03 0.05 0.08 -0.04 3.93 4.00 1x61A18 GLY 72 H -0.01 0.07 0.14 -0.55 8.43 8.08 1x61A18 GLY 72 HA2 -0.01 0.01 0.17 -0.51 4.01 3.67 1x61A18 GLY 72 HA3 -0.01 0.21 0.36 -0.51 4.01 4.06