============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 5 1.040 -10.580 -2.205 0.427 -99.200 -91.000 TRP6 5 1.020 -11.172 -1.157 -1.601 -99.200 -91.000 TYR 10 0.840 0.750 9.269 8.088 -99.200 -91.000 PHE 12 1.000 5.254 8.197 -3.700 -99.200 -91.000 PHE 22 1.000 0.084 4.546 -0.865 -99.200 -91.000 TRP 38 1.040 7.357 -2.907 1.864 -99.200 -91.000 TRP6 38 1.020 6.935 -1.257 0.232 -99.200 -91.000 TRP 39 1.040 0.097 -6.194 3.644 -99.200 -91.000 TRP6 39 1.020 -1.660 -5.196 4.861 -99.200 -91.000 HIS 44 0.900 -7.565 6.982 -8.494 -99.200 -91.000 PHE 50 1.000 -0.448 -0.938 1.080 -99.200 -91.000 TYR 54 0.840 4.430 6.908 5.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h3hA12 GLY 16 HA2 0.02 -0.07 0.17 -0.51 4.01 3.62 1h3hA12 GLY 16 HA3 0.01 0.00 0.13 -0.51 4.01 3.65 1h3hA12 ARG 17 H 0.04 0.12 -0.00 -0.55 8.46 8.07 1h3hA12 ARG 17 HA 0.05 0.27 0.84 -0.75 4.34 4.75 1h3hA12 ARG 17 HB2 0.14 -0.04 0.24 -0.04 1.90 2.19 1h3hA12 ARG 17 HB3 0.08 0.08 0.06 -0.04 1.80 1.97 1h3hA12 ARG 17 HG2 0.04 0.06 -0.13 -0.04 1.67 1.60 1h3hA12 ARG 17 HG3 0.05 -0.06 0.03 -0.04 1.67 1.65 1h3hA12 ARG 17 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1h3hA12 ARG 17 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 1h3hA12 VAL 18 H 0.04 0.24 -0.29 -0.55 8.24 7.69 1h3hA12 VAL 18 HA 0.22 0.09 0.68 -0.75 4.13 4.36 1h3hA12 VAL 18 HB 0.14 0.04 0.17 -0.04 2.12 2.44 1h3hA12 VAL 18 HG13 0.09 0.01 -0.05 -0.04 0.97 0.98 1h3hA12 VAL 18 HG23 0.03 0.03 0.03 -0.04 0.95 0.99 1h3hA12 ARG 19 H 0.31 0.40 -0.24 -0.55 8.46 8.38 1h3hA12 ARG 19 HA -0.01 0.20 0.84 -0.75 4.34 4.61 1h3hA12 ARG 19 HB2 -0.21 0.17 0.10 -0.04 1.90 1.92 1h3hA12 ARG 19 HB3 -0.12 -0.02 -0.14 -0.04 1.80 1.48 1h3hA12 ARG 19 HG2 0.05 -0.01 -0.15 -0.04 1.67 1.52 1h3hA12 ARG 19 HG3 -0.32 0.04 0.09 -0.04 1.67 1.44 1h3hA12 ARG 19 HD2 -0.09 -0.02 -0.06 -0.04 3.22 3.00 1h3hA12 ARG 19 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.12 1h3hA12 TRP 20 H 0.34 0.24 -0.10 -0.55 7.97 7.90 1h3hA12 TRP 20 HA 0.04 0.08 0.96 -0.75 4.62 4.95 1h3hA12 TRP 20 HB2 0.03 -0.62 0.11 -0.04 3.23 2.71 1h3hA12 TRP 20 HB3 -0.02 0.10 0.12 -0.04 3.23 3.39 1h3hA12 TRP 20 HD1 0.02 -0.21 -0.16 -0.04 7.22 6.83 1h3hA12 TRP 20 HE1 0.01 0.02 0.03 -0.04 10.20 10.22 1h3hA12 TRP 20 HE3 -0.01 0.10 -0.26 -0.04 7.59 7.37 1h3hA12 TRP 20 HZ2 0.00 0.00 0.03 -0.04 7.44 7.44 1h3hA12 TRP 20 HZ3 0.00 -0.03 -0.16 -0.04 7.13 6.90 1h3hA12 TRP 20 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 1h3hA12 ALA 21 H 0.11 0.70 0.16 -0.55 8.40 8.82 1h3hA12 ALA 21 HA -0.14 0.22 0.58 -0.75 4.34 4.25 1h3hA12 ALA 21 HB3 -1.08 -0.01 -0.22 -0.04 1.41 0.06 1h3hA12 ARG 22 H -0.10 0.65 -0.06 -0.55 8.46 8.39 1h3hA12 ARG 22 HA -0.20 0.47 1.12 -0.75 4.34 4.98 1h3hA12 ARG 22 HB2 -0.07 -0.11 -0.07 -0.04 1.90 1.61 1h3hA12 ARG 22 HB3 -0.08 0.27 0.11 -0.04 1.80 2.06 1h3hA12 ARG 22 HG2 -0.16 -0.05 -0.47 -0.04 1.67 0.95 1h3hA12 ARG 22 HG3 -0.11 -0.03 -0.25 -0.04 1.67 1.24 1h3hA12 ARG 22 HD2 -0.09 -0.04 -0.08 -0.04 3.22 2.97 1h3hA12 ARG 22 HD3 -0.09 0.09 -0.02 -0.04 3.22 3.17 1h3hA12 ALA 23 H -0.41 0.53 0.20 -0.55 8.40 8.17 1h3hA12 ALA 23 HA -0.31 0.01 0.55 -0.75 4.34 3.84 1h3hA12 ALA 23 HB3 -0.42 0.12 -0.01 -0.04 1.41 1.06 1h3hA12 LEU 24 H -0.43 0.30 0.32 -0.55 8.37 8.00 1h3hA12 LEU 24 HA -0.32 0.03 0.68 -0.75 4.35 3.98 1h3hA12 LEU 24 HB2 -1.72 0.05 0.07 -0.04 1.64 0.00 1h3hA12 LEU 24 HB3 -0.50 -0.03 0.17 -0.04 1.64 1.24 1h3hA12 LEU 24 HG -0.39 0.04 0.29 -0.04 1.64 1.54 1h3hA12 LEU 24 HD13 -0.28 0.00 0.07 -0.04 0.93 0.68 1h3hA12 LEU 24 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.63 1h3hA12 TYR 25 H -0.30 0.11 -0.10 -0.55 8.29 7.46 1h3hA12 TYR 25 HA 0.01 0.12 0.69 -0.75 4.56 4.63 1h3hA12 TYR 25 HB2 -0.07 0.10 -0.04 -0.04 3.06 3.01 1h3hA12 TYR 25 HB3 -0.03 -0.04 0.12 -0.04 2.98 2.98 1h3hA12 TYR 25 HD2 -0.55 0.04 -0.03 -0.04 7.15 6.57 1h3hA12 TYR 25 HE2 -0.24 0.11 0.05 -0.04 6.85 6.73 1h3hA12 ASP 26 H 0.29 0.08 0.07 -0.55 8.40 8.30 1h3hA12 ASP 26 HA 0.28 -0.02 0.31 -0.75 4.63 4.44 1h3hA12 ASP 26 HB2 0.13 -0.03 0.15 -0.04 2.71 2.92 1h3hA12 ASP 26 HB3 0.04 0.12 0.02 -0.04 2.70 2.84 1h3hA12 PHE 27 H 0.21 0.16 0.20 -0.55 8.34 8.36 1h3hA12 PHE 27 HA 0.27 0.15 0.81 -0.75 4.62 5.09 1h3hA12 PHE 27 HB2 -0.53 -0.05 0.28 -0.04 3.15 2.81 1h3hA12 PHE 27 HB3 -0.06 0.36 0.24 -0.04 3.06 3.56 1h3hA12 PHE 27 HD2 -0.04 -0.08 0.01 -0.04 7.28 7.13 1h3hA12 PHE 27 HE2 -0.01 0.23 -0.01 -0.04 7.38 7.55 1h3hA12 PHE 27 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 1h3hA12 GLU 28 H -0.01 0.17 0.17 -0.55 8.60 8.38 1h3hA12 GLU 28 HA -0.27 0.23 0.70 -0.75 4.29 4.19 1h3hA12 GLU 28 HB2 -0.19 -0.03 0.08 -0.04 2.09 1.91 1h3hA12 GLU 28 HB3 -0.15 0.01 0.15 -0.04 1.99 1.96 1h3hA12 GLU 28 HG2 -1.02 0.03 -0.28 -0.04 2.34 1.03 1h3hA12 GLU 28 HG3 -0.80 -0.02 0.01 -0.04 2.34 1.49 1h3hA12 ALA 29 H 0.44 0.03 -0.24 -0.55 8.40 8.09 1h3hA12 ALA 29 HA 0.37 -0.03 0.45 -0.75 4.34 4.36 1h3hA12 ALA 29 HB3 0.15 0.05 -0.18 -0.04 1.41 1.38 1h3hA12 LEU 30 H 0.15 0.15 0.26 -0.55 8.37 8.40 1h3hA12 LEU 30 HA 0.09 0.22 0.73 -0.75 4.35 4.64 1h3hA12 LEU 30 HB2 0.01 -0.04 0.01 -0.04 1.64 1.57 1h3hA12 LEU 30 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 1h3hA12 LEU 30 HG 0.08 0.32 0.01 -0.04 1.64 2.00 1h3hA12 LEU 30 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1h3hA12 LEU 30 HD23 -0.04 0.00 -0.18 -0.04 0.89 0.64 1h3hA12 GLU 31 H 0.03 -0.02 -0.04 -0.55 8.60 8.02 1h3hA12 GLU 31 HA -0.03 0.26 0.88 -0.75 4.29 4.65 1h3hA12 GLU 31 HB2 -0.14 0.03 0.00 -0.04 2.09 1.94 1h3hA12 GLU 31 HB3 -0.11 -0.07 -0.06 -0.04 1.99 1.72 1h3hA12 GLU 31 HG2 -0.09 -0.09 0.06 -0.04 2.34 2.18 1h3hA12 GLU 31 HG3 -0.06 0.02 0.16 -0.04 2.34 2.42 1h3hA12 GLU 32 H -0.03 0.14 0.16 -0.55 8.60 8.33 1h3hA12 GLU 32 HA -0.01 0.23 0.55 -0.75 4.29 4.30 1h3hA12 GLU 32 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 1h3hA12 GLU 32 HB3 -0.01 0.05 0.09 -0.04 1.99 2.07 1h3hA12 GLU 32 HG2 -0.03 -0.19 0.17 -0.04 2.34 2.25 1h3hA12 GLU 32 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1h3hA12 ASP 33 H -0.04 -0.01 -0.02 -0.55 8.40 7.78 1h3hA12 ASP 33 HA -0.01 0.18 0.49 -0.75 4.63 4.53 1h3hA12 ASP 33 HB2 -0.06 -0.07 0.09 -0.04 2.71 2.63 1h3hA12 ASP 33 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.68 1h3hA12 GLU 34 H -0.01 0.05 -1.02 -0.55 8.60 7.08 1h3hA12 GLU 34 HA 0.10 -0.25 0.93 -0.75 4.29 4.32 1h3hA12 GLU 34 HB2 0.07 0.07 -0.08 -0.04 2.09 2.12 1h3hA12 GLU 34 HB3 0.27 0.29 0.10 -0.04 1.99 2.61 1h3hA12 GLU 34 HG2 -0.06 0.01 -0.13 -0.04 2.34 2.13 1h3hA12 GLU 34 HG3 -0.12 -0.15 -0.26 -0.04 2.34 1.77 1h3hA12 LEU 35 H 0.11 0.71 -0.02 -0.55 8.37 8.63 1h3hA12 LEU 35 HA -0.09 0.22 0.83 -0.75 4.35 4.56 1h3hA12 LEU 35 HB2 -0.02 0.00 -0.25 -0.04 1.64 1.33 1h3hA12 LEU 35 HB3 0.06 0.06 -0.27 -0.04 1.64 1.45 1h3hA12 LEU 35 HG -0.15 -0.07 -0.29 -0.04 1.64 1.09 1h3hA12 LEU 35 HD13 -0.02 -0.04 -0.37 -0.04 0.93 0.45 1h3hA12 LEU 35 HD23 0.20 0.04 -0.30 -0.04 0.89 0.79 1h3hA12 GLY 36 H -0.33 0.22 0.07 -0.55 8.43 7.84 1h3hA12 GLY 36 HA2 -1.53 0.08 0.32 -0.51 4.01 2.36 1h3hA12 GLY 36 HA3 -0.74 0.02 0.98 -0.51 4.01 3.75 1h3hA12 PHE 37 H -0.82 0.08 0.12 -0.55 8.34 7.16 1h3hA12 PHE 37 HA -0.08 0.21 0.81 -0.75 4.62 4.81 1h3hA12 PHE 37 HB2 0.00 0.06 0.09 -0.04 3.15 3.26 1h3hA12 PHE 37 HB3 -0.04 0.01 -0.07 -0.04 3.06 2.91 1h3hA12 PHE 37 HD2 0.06 0.03 -0.33 -0.04 7.28 6.99 1h3hA12 PHE 37 HE2 -0.00 0.02 -0.08 -0.04 7.38 7.28 1h3hA12 PHE 37 HZ 0.21 -0.02 -0.03 -0.04 7.32 7.44 1h3hA12 ARG 38 H 0.22 0.16 0.09 -0.55 8.46 8.37 1h3hA12 ARG 38 HA 0.30 0.08 0.82 -0.75 4.34 4.79 1h3hA12 ARG 38 HB2 0.10 -0.00 -0.03 -0.04 1.90 1.93 1h3hA12 ARG 38 HB3 0.10 0.05 0.05 -0.04 1.80 1.96 1h3hA12 ARG 38 HG2 0.21 -0.03 0.05 -0.04 1.67 1.86 1h3hA12 ARG 38 HG3 0.15 0.02 -0.23 -0.04 1.67 1.57 1h3hA12 ARG 38 HD2 0.07 0.03 -0.03 -0.04 3.22 3.24 1h3hA12 ARG 38 HD3 0.09 -0.02 0.01 -0.04 3.22 3.25 1h3hA12 SER 39 H 0.11 0.02 -0.06 -0.55 8.46 7.98 1h3hA12 SER 39 HA -0.01 0.17 -0.01 -0.75 4.49 3.89 1h3hA12 SER 39 HB2 0.07 -0.11 -0.02 -0.04 3.95 3.85 1h3hA12 SER 39 HB3 0.02 0.02 -0.12 -0.04 3.93 3.81 1h3hA12 GLY 40 H -0.10 0.34 0.28 -0.55 8.43 8.40 1h3hA12 GLY 40 HA2 -0.04 -0.02 0.36 -0.51 4.01 3.80 1h3hA12 GLY 40 HA3 -0.08 -0.01 0.30 -0.51 4.01 3.71 1h3hA12 GLU 41 H -0.10 0.34 -0.10 -0.55 8.60 8.19 1h3hA12 GLU 41 HA -0.01 0.14 0.96 -0.75 4.29 4.64 1h3hA12 GLU 41 HB2 -0.05 0.12 0.11 -0.04 2.09 2.23 1h3hA12 GLU 41 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.89 1h3hA12 GLU 41 HG2 0.02 0.24 -0.61 -0.04 2.34 1.96 1h3hA12 GLU 41 HG3 0.04 -0.23 -0.05 -0.04 2.34 2.06 1h3hA12 VAL 42 H 0.03 0.16 0.14 -0.55 8.24 8.03 1h3hA12 VAL 42 HA -0.01 0.12 0.69 -0.75 4.13 4.17 1h3hA12 VAL 42 HB 0.09 -0.02 0.06 -0.04 2.12 2.21 1h3hA12 VAL 42 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.88 1h3hA12 VAL 42 HG23 -0.03 0.00 -0.08 -0.04 0.95 0.81 1h3hA12 VAL 43 H 0.11 0.20 0.08 -0.55 8.24 8.07 1h3hA12 VAL 43 HA 0.14 0.12 0.96 -0.75 4.13 4.60 1h3hA12 VAL 43 HB -0.16 0.03 0.07 -0.04 2.12 2.02 1h3hA12 VAL 43 HG13 0.02 -0.00 -0.61 -0.04 0.97 0.34 1h3hA12 VAL 43 HG23 0.02 0.05 -0.31 -0.04 0.95 0.67 1h3hA12 GLU 44 H 0.01 0.38 0.23 -0.55 8.60 8.68 1h3hA12 GLU 44 HA -1.28 0.12 0.91 -0.75 4.29 3.29 1h3hA12 GLU 44 HB2 -0.34 -0.04 0.10 -0.04 2.09 1.77 1h3hA12 GLU 44 HB3 -0.23 0.04 0.22 -0.04 1.99 1.98 1h3hA12 GLU 44 HG2 -0.48 0.01 -0.16 -0.04 2.34 1.68 1h3hA12 GLU 44 HG3 -1.57 0.07 0.07 -0.04 2.34 0.86 1h3hA12 VAL 45 H -0.58 0.44 0.29 -0.55 8.24 7.84 1h3hA12 VAL 45 HA 0.02 -0.09 0.53 -0.75 4.13 3.83 1h3hA12 VAL 45 HB -0.05 -0.05 -0.44 -0.04 2.12 1.55 1h3hA12 VAL 45 HG13 0.26 0.01 -0.44 -0.04 0.97 0.75 1h3hA12 VAL 45 HG23 0.30 0.01 -0.50 -0.04 0.95 0.72 1h3hA12 LEU 46 H 0.03 0.23 0.37 -0.55 8.37 8.45 1h3hA12 LEU 46 HA -0.10 0.19 0.81 -0.75 4.35 4.50 1h3hA12 LEU 46 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1h3hA12 LEU 46 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.59 1h3hA12 LEU 46 HG -0.09 0.05 -0.14 -0.04 1.64 1.42 1h3hA12 LEU 46 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1h3hA12 LEU 46 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 1h3hA12 ASP 47 H 0.04 0.16 -0.05 -0.55 8.40 8.00 1h3hA12 ASP 47 HA -0.07 0.08 0.60 -0.75 4.63 4.48 1h3hA12 ASP 47 HB2 0.02 0.06 -0.23 -0.04 2.71 2.52 1h3hA12 ASP 47 HB3 0.06 -0.17 0.27 -0.04 2.70 2.82 1h3hA12 SER 48 H -0.23 0.22 -0.01 -0.55 8.46 7.90 1h3hA12 SER 48 HA -0.84 0.10 0.55 -0.75 4.49 3.54 1h3hA12 SER 48 HB2 -1.37 0.06 0.07 -0.04 3.95 2.67 1h3hA12 SER 48 HB3 -0.72 -0.00 0.05 -0.04 3.93 3.21 1h3hA12 SER 49 H -0.26 -0.02 -0.28 -0.55 8.46 7.35 1h3hA12 SER 49 HA -0.25 0.10 0.55 -0.75 4.49 4.13 1h3hA12 SER 49 HB2 -0.13 -0.03 0.09 -0.04 3.95 3.85 1h3hA12 SER 49 HB3 -0.07 0.01 0.11 -0.04 3.93 3.93 1h3hA12 ASN 50 H -0.03 0.31 0.26 -0.55 8.53 8.53 1h3hA12 ASN 50 HA 0.13 0.02 0.32 -0.75 4.76 4.48 1h3hA12 ASN 50 HB2 0.48 0.02 -0.64 -0.04 2.88 2.69 1h3hA12 ASN 50 HB3 0.42 -0.34 -0.06 -0.04 2.79 2.77 1h3hA12 ASN 50 HD21 0.23 -0.06 0.18 -0.04 7.03 7.34 1h3hA12 ASN 50 HD22 0.13 -0.17 0.13 -0.04 7.74 7.80 1h3hA12 PRO 51 HA 0.19 0.20 0.64 -0.51 4.44 4.96 1h3hA12 PRO 51 HB2 0.09 0.04 0.11 -0.04 2.28 2.48 1h3hA12 PRO 51 HB3 0.10 0.04 0.08 -0.04 2.02 2.20 1h3hA12 PRO 51 HG2 0.11 0.02 0.00 -0.04 2.03 2.11 1h3hA12 PRO 51 HG3 0.09 0.05 0.06 -0.04 2.03 2.19 1h3hA12 PRO 51 HD2 0.17 0.03 0.21 -0.04 3.68 4.05 1h3hA12 PRO 51 HD3 0.13 0.14 0.20 -0.04 3.65 4.08 1h3hA12 SER 52 H 0.19 0.04 -0.26 -0.55 8.46 7.90 1h3hA12 SER 52 HA -0.20 0.14 0.45 -0.75 4.49 4.13 1h3hA12 SER 52 HB2 0.10 -0.05 -0.27 -0.04 3.95 3.69 1h3hA12 SER 52 HB3 0.04 -0.04 -0.08 -0.04 3.93 3.81 1h3hA12 TRP 53 H 0.23 0.11 0.11 -0.55 7.97 7.86 1h3hA12 TRP 53 HA -0.36 0.23 1.08 -0.75 4.62 4.81 1h3hA12 TRP 53 HB2 -0.04 -0.03 0.14 -0.04 3.23 3.26 1h3hA12 TRP 53 HB3 -0.05 0.02 -0.05 -0.04 3.23 3.11 1h3hA12 TRP 53 HD1 -0.07 -0.02 -0.11 -0.04 7.22 6.98 1h3hA12 TRP 53 HE1 -0.06 0.03 -0.07 -0.04 10.20 10.06 1h3hA12 TRP 53 HE3 -0.07 -0.02 -0.22 -0.04 7.59 7.24 1h3hA12 TRP 53 HZ2 -0.05 0.06 -0.06 -0.04 7.44 7.34 1h3hA12 TRP 53 HZ3 -0.00 0.20 -0.64 -0.04 7.13 6.65 1h3hA12 TRP 53 HH2 -0.02 0.00 -0.20 -0.04 7.19 6.93 1h3hA12 TRP 54 H -0.55 0.35 0.23 -0.55 7.97 7.46 1h3hA12 TRP 54 HA 0.00 0.26 0.90 -0.75 4.62 5.02 1h3hA12 TRP 54 HB2 -0.27 -0.09 -0.08 -0.04 3.23 2.75 1h3hA12 TRP 54 HB3 0.03 0.28 0.03 -0.04 3.23 3.53 1h3hA12 TRP 54 HD1 -0.03 0.03 -0.85 -0.04 7.22 6.33 1h3hA12 TRP 54 HE1 -0.02 0.21 -0.25 -0.04 10.20 10.10 1h3hA12 TRP 54 HE3 0.34 -0.08 -0.13 -0.04 7.59 7.68 1h3hA12 TRP 54 HZ2 0.02 -0.00 0.00 -0.04 7.44 7.41 1h3hA12 TRP 54 HZ3 0.19 0.01 0.03 -0.04 7.13 7.32 1h3hA12 TRP 54 HH2 0.07 -0.02 0.06 -0.04 7.19 7.26 1h3hA12 THR 55 H 0.23 0.38 0.21 -0.55 8.28 8.55 1h3hA12 THR 55 HA 0.24 0.01 0.59 -0.75 4.39 4.48 1h3hA12 THR 55 HB 0.10 -0.01 0.13 -0.04 4.32 4.50 1h3hA12 THR 55 HG23 0.09 0.02 -0.12 -0.04 1.22 1.17 1h3hA12 GLY 56 H 0.31 0.46 0.17 -0.55 8.43 8.83 1h3hA12 GLY 56 HA2 0.25 0.02 0.18 -0.51 4.01 3.95 1h3hA12 GLY 56 HA3 0.11 -0.12 0.85 -0.51 4.01 4.34 1h3hA12 ARG 57 H 0.03 0.55 0.14 -0.55 8.46 8.62 1h3hA12 ARG 57 HA 0.07 0.21 0.95 -0.75 4.34 4.82 1h3hA12 ARG 57 HB2 0.04 0.06 -0.44 -0.04 1.90 1.52 1h3hA12 ARG 57 HB3 0.04 -0.09 -0.22 -0.04 1.80 1.49 1h3hA12 ARG 57 HG2 -0.01 -0.06 -0.09 -0.04 1.67 1.47 1h3hA12 ARG 57 HG3 -0.02 0.00 0.06 -0.04 1.67 1.68 1h3hA12 ARG 57 HD2 0.02 0.05 -0.30 -0.04 3.22 2.94 1h3hA12 ARG 57 HD3 0.01 -0.02 -0.20 -0.04 3.22 2.97 1h3hA12 LEU 58 H 0.07 0.48 0.16 -0.55 8.37 8.52 1h3hA12 LEU 58 HA 0.12 0.06 0.89 -0.75 4.35 4.67 1h3hA12 LEU 58 HB2 0.16 0.01 -0.07 -0.04 1.64 1.69 1h3hA12 LEU 58 HB3 0.05 0.02 0.09 -0.04 1.64 1.76 1h3hA12 LEU 58 HG -0.04 0.06 -0.10 -0.04 1.64 1.52 1h3hA12 LEU 58 HD13 0.07 -0.00 -0.08 -0.04 0.93 0.87 1h3hA12 LEU 58 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.59 1h3hA12 HIS 59 H 0.25 0.20 0.17 -0.55 8.41 8.49 1h3hA12 HIS 59 HA 0.04 0.05 0.41 -0.75 4.63 4.38 1h3hA12 HIS 59 HB2 0.03 0.15 0.03 -0.04 3.26 3.43 1h3hA12 HIS 59 HB3 0.02 0.03 0.12 -0.04 3.20 3.33 1h3hA12 HIS 59 HD2 0.06 0.02 0.08 -0.04 6.97 7.09 1h3hA12 HIS 59 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 1h3hA12 ASN 60 H 0.15 0.26 0.41 -0.55 8.53 8.80 1h3hA12 ASN 60 HA 0.05 0.19 0.68 -0.75 4.76 4.93 1h3hA12 ASN 60 HB2 0.06 -0.04 -0.14 -0.04 2.88 2.72 1h3hA12 ASN 60 HB3 0.05 0.00 0.01 -0.04 2.79 2.81 1h3hA12 ASN 60 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1h3hA12 ASN 60 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1h3hA12 LYS 61 H 0.06 0.48 0.17 -0.55 8.42 8.57 1h3hA12 LYS 61 HA 0.01 0.15 0.86 -0.75 4.32 4.59 1h3hA12 LYS 61 HB2 -0.01 -0.01 0.20 -0.04 1.87 2.02 1h3hA12 LYS 61 HB3 -0.02 0.08 0.05 -0.04 1.79 1.85 1h3hA12 LYS 61 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 1h3hA12 LYS 61 HG3 0.00 -0.07 0.06 -0.04 1.46 1.42 1h3hA12 LYS 61 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1h3hA12 LYS 61 HD3 -0.07 0.00 0.05 -0.04 1.68 1.63 1h3hA12 LYS 61 HE2 -0.06 0.00 0.04 -0.04 2.99 2.92 1h3hA12 LYS 61 HE3 -0.04 0.05 0.05 -0.04 2.99 3.01 1h3hA12 LEU 62 H 0.01 0.18 0.17 -0.55 8.37 8.19 1h3hA12 LEU 62 HA 0.05 0.15 0.91 -0.75 4.35 4.71 1h3hA12 LEU 62 HB2 0.02 0.00 0.02 -0.04 1.64 1.65 1h3hA12 LEU 62 HB3 0.03 0.00 -0.04 -0.04 1.64 1.59 1h3hA12 LEU 62 HG 0.02 -0.03 -0.39 -0.04 1.64 1.20 1h3hA12 LEU 62 HD13 0.01 0.04 0.01 -0.04 0.93 0.94 1h3hA12 LEU 62 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1h3hA12 GLY 63 H 0.09 0.69 0.30 -0.55 8.43 8.96 1h3hA12 GLY 63 HA2 0.06 0.08 -0.19 -0.51 4.01 3.45 1h3hA12 GLY 63 HA3 0.07 0.20 0.32 -0.51 4.01 4.09 1h3hA12 LEU 64 H 0.13 0.43 0.38 -0.55 8.37 8.77 1h3hA12 LEU 64 HA 0.31 0.09 0.57 -0.75 4.35 4.57 1h3hA12 LEU 64 HB2 0.43 -0.05 -0.11 -0.04 1.64 1.87 1h3hA12 LEU 64 HB3 0.38 0.03 -0.11 -0.04 1.64 1.90 1h3hA12 LEU 64 HG 0.06 0.20 0.01 -0.04 1.64 1.87 1h3hA12 LEU 64 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 1h3hA12 LEU 64 HD23 0.09 0.02 -0.02 -0.04 0.89 0.93 1h3hA12 PHE 65 H 0.22 0.57 0.32 -0.55 8.34 8.89 1h3hA12 PHE 65 HA -0.01 0.15 0.80 -0.75 4.62 4.81 1h3hA12 PHE 65 HB2 0.30 -0.00 0.04 -0.04 3.15 3.44 1h3hA12 PHE 65 HB3 0.22 0.05 -0.22 -0.04 3.06 3.07 1h3hA12 PHE 65 HD2 0.17 0.05 -0.27 -0.04 7.28 7.20 1h3hA12 PHE 65 HE2 0.10 0.06 -0.34 -0.04 7.38 7.16 1h3hA12 PHE 65 HZ 0.21 0.10 -0.22 -0.04 7.32 7.37 1h3hA12 PRO 66 HA -1.51 0.14 0.60 -0.51 4.44 3.16 1h3hA12 PRO 66 HB2 -0.24 -0.15 0.18 -0.04 2.28 2.03 1h3hA12 PRO 66 HB3 -0.68 0.10 0.12 -0.04 2.02 1.52 1h3hA12 PRO 66 HG2 0.29 0.02 0.22 -0.04 2.03 2.52 1h3hA12 PRO 66 HG3 -0.09 -0.01 0.15 -0.04 2.03 2.03 1h3hA12 PRO 66 HD2 0.55 0.16 0.19 -0.04 3.68 4.54 1h3hA12 PRO 66 HD3 -0.21 0.11 0.16 -0.04 3.65 3.66 1h3hA12 ALA 67 H -1.10 0.58 0.46 -0.55 8.40 7.80 1h3hA12 ALA 67 HA -0.52 0.10 0.40 -0.75 4.34 3.57 1h3hA12 ALA 67 HB3 -1.97 -0.01 0.07 -0.04 1.41 -0.54 1h3hA12 ASN 68 H -0.38 -0.12 -0.51 -0.55 8.53 6.98 1h3hA12 ASN 68 HA -0.12 0.22 0.70 -0.75 4.76 4.80 1h3hA12 ASN 68 HB2 -0.09 0.04 0.06 -0.04 2.88 2.85 1h3hA12 ASN 68 HB3 -0.18 -0.08 0.07 -0.04 2.79 2.56 1h3hA12 ASN 68 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.91 1h3hA12 ASN 68 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 1h3hA12 TYR 69 H 0.04 0.00 -0.11 -0.55 8.29 7.67 1h3hA12 TYR 69 HA 0.09 0.08 0.51 -0.75 4.56 4.49 1h3hA12 TYR 69 HB2 -0.00 -0.12 0.15 -0.04 3.06 3.05 1h3hA12 TYR 69 HB3 0.17 0.05 0.01 -0.04 2.98 3.17 1h3hA12 TYR 69 HD2 0.13 0.08 -0.07 -0.04 7.15 7.25 1h3hA12 TYR 69 HE2 0.04 -0.02 -0.17 -0.04 6.85 6.65 1h3hA12 VAL 70 H 0.15 0.36 -0.05 -0.55 8.24 8.15 1h3hA12 VAL 70 HA -0.09 0.15 0.96 -0.75 4.13 4.39 1h3hA12 VAL 70 HB -0.27 0.22 -0.63 -0.04 2.12 1.40 1h3hA12 VAL 70 HG13 -0.05 -0.06 -0.26 -0.04 0.97 0.55 1h3hA12 VAL 70 HG23 -0.21 0.00 -0.47 -0.04 0.95 0.23 1h3hA12 ALA 71 H -0.08 0.35 0.24 -0.55 8.40 8.36 1h3hA12 ALA 71 HA 0.07 0.27 0.96 -0.75 4.34 4.89 1h3hA12 ALA 71 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 1h3hA12 PRO 72 HA 0.26 0.27 0.12 -0.51 4.44 4.58 1h3hA12 PRO 72 HB2 0.19 -0.02 -0.04 -0.04 2.28 2.37 1h3hA12 PRO 72 HB3 0.32 -0.26 0.03 -0.04 2.02 2.07 1h3hA12 PRO 72 HG2 0.33 0.04 0.09 -0.04 2.03 2.44 1h3hA12 PRO 72 HG3 0.58 0.13 0.11 -0.04 2.03 2.81 1h3hA12 PRO 72 HD2 0.19 0.07 0.19 -0.04 3.68 4.08 1h3hA12 PRO 72 HD3 0.28 0.23 0.27 -0.04 3.65 4.39 1h3hA12 MET 73 H 0.25 0.09 -0.02 -0.55 8.47 8.23 1h3hA12 MET 73 HA -0.05 0.14 0.58 -0.75 4.52 4.43 1h3hA12 MET 73 HB2 -0.04 0.07 -0.33 -0.04 2.15 1.81 1h3hA12 MET 73 HB3 -0.25 -0.05 0.05 -0.04 2.03 1.74 1h3hA12 MET 73 HG2 -0.11 0.06 -0.00 -0.04 2.63 2.54 1h3hA12 MET 73 HG3 -0.12 -0.01 -0.08 -0.04 2.56 2.31 1h3hA12 MET 73 HE3 -0.41 -0.02 -0.10 -0.04 2.10 1.53 1h3hA12 MET 74 H -0.07 0.18 0.01 -0.55 8.47 8.04 1h3hA12 MET 74 HA -0.15 0.09 0.52 -0.75 4.52 4.23 1h3hA12 MET 74 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.18 1h3hA12 MET 74 HB3 -0.06 0.02 0.11 -0.04 2.03 2.06 1h3hA12 MET 74 HG2 -0.01 0.08 -0.03 -0.04 2.63 2.63 1h3hA12 MET 74 HG3 0.04 0.02 -0.07 -0.04 2.56 2.51 1h3hA12 MET 74 HE3 0.04 -0.01 -0.08 -0.04 2.10 2.01 1h3hA12 ARG 75 H -0.48 0.20 0.20 -0.55 8.46 7.83 1h3hA12 ARG 75 HA -0.30 0.10 0.17 -0.75 4.34 3.56 1h3hA12 ARG 75 HB2 -0.23 -0.00 0.09 -0.04 1.90 1.72 1h3hA12 ARG 75 HB3 -0.27 0.01 0.06 -0.04 1.80 1.56 1h3hA12 ARG 75 HG2 -1.07 0.09 0.03 -0.04 1.67 0.68 1h3hA12 ARG 75 HG3 -1.09 0.01 0.10 -0.04 1.67 0.65 1h3hA12 ARG 75 HD2 -0.48 -0.01 -0.00 -0.04 3.22 2.69 1h3hA12 ARG 75 HD3 -1.39 -0.01 -0.00 -0.04 3.22 1.78