============================================================================= 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 -10.552 -2.271 0.167 -99.200 -91.000 TRP6 5 1.020 -11.115 -1.327 -1.922 -99.200 -91.000 TYR 10 0.840 0.443 9.894 8.364 -99.200 -91.000 PHE 12 1.000 5.320 8.329 -3.416 -99.200 -91.000 PHE 22 1.000 0.063 4.344 -0.798 -99.200 -91.000 TRP 38 1.040 7.402 -2.883 1.785 -99.200 -91.000 TRP6 38 1.020 7.020 -1.173 0.205 -99.200 -91.000 TRP 39 1.040 0.186 -6.364 3.440 -99.200 -91.000 TRP6 39 1.020 -1.513 -5.236 4.626 -99.200 -91.000 HIS 44 0.900 -8.118 6.530 -8.582 -99.200 -91.000 PHE 50 1.000 -0.425 -1.001 0.730 -99.200 -91.000 TYR 54 0.840 4.563 6.708 5.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h3hA16 GLY 16 HA2 0.01 -0.00 0.17 -0.51 4.01 3.69 1h3hA16 GLY 16 HA3 0.02 -0.02 0.10 -0.51 4.01 3.60 1h3hA16 ARG 17 H 0.04 0.25 0.00 -0.55 8.46 8.21 1h3hA16 ARG 17 HA 0.03 0.18 0.93 -0.75 4.34 4.73 1h3hA16 ARG 17 HB2 0.08 -0.00 0.11 -0.04 1.90 2.05 1h3hA16 ARG 17 HB3 0.10 -0.04 0.02 -0.04 1.80 1.84 1h3hA16 ARG 17 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.62 1h3hA16 ARG 17 HG3 0.02 0.15 -0.13 -0.04 1.67 1.67 1h3hA16 ARG 17 HD2 0.02 0.04 -0.17 -0.04 3.22 3.07 1h3hA16 ARG 17 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.15 1h3hA16 VAL 18 H 0.04 0.26 -0.04 -0.55 8.24 7.95 1h3hA16 VAL 18 HA 0.18 0.08 0.71 -0.75 4.13 4.34 1h3hA16 VAL 18 HB 0.15 0.04 0.15 -0.04 2.12 2.42 1h3hA16 VAL 18 HG13 0.10 0.00 -0.10 -0.04 0.97 0.93 1h3hA16 VAL 18 HG23 0.02 0.02 0.09 -0.04 0.95 1.04 1h3hA16 ARG 19 H 0.35 0.35 -0.07 -0.55 8.46 8.53 1h3hA16 ARG 19 HA -0.04 0.20 0.85 -0.75 4.34 4.60 1h3hA16 ARG 19 HB2 -0.22 0.10 0.19 -0.04 1.90 1.93 1h3hA16 ARG 19 HB3 -0.09 0.00 -0.10 -0.04 1.80 1.56 1h3hA16 ARG 19 HG2 0.11 -0.03 -0.17 -0.04 1.67 1.54 1h3hA16 ARG 19 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 1h3hA16 ARG 19 HD2 -0.05 0.00 0.03 -0.04 3.22 3.16 1h3hA16 ARG 19 HD3 -0.12 0.05 0.02 -0.04 3.22 3.13 1h3hA16 TRP 20 H 0.34 0.19 -0.02 -0.55 7.97 7.93 1h3hA16 TRP 20 HA 0.05 0.10 0.96 -0.75 4.62 4.97 1h3hA16 TRP 20 HB2 0.02 -0.32 0.14 -0.04 3.23 3.03 1h3hA16 TRP 20 HB3 -0.02 0.09 0.12 -0.04 3.23 3.38 1h3hA16 TRP 20 HD1 0.01 -0.25 -0.13 -0.04 7.22 6.82 1h3hA16 TRP 20 HE1 -0.00 -0.01 0.02 -0.04 10.20 10.16 1h3hA16 TRP 20 HE3 -0.04 0.07 -0.40 -0.04 7.59 7.18 1h3hA16 TRP 20 HZ2 -0.01 -0.00 0.02 -0.04 7.44 7.40 1h3hA16 TRP 20 HZ3 -0.05 -0.02 -0.16 -0.04 7.13 6.86 1h3hA16 TRP 20 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.12 1h3hA16 ALA 21 H 0.11 0.67 0.13 -0.55 8.40 8.76 1h3hA16 ALA 21 HA -0.09 0.23 0.65 -0.75 4.34 4.38 1h3hA16 ALA 21 HB3 -1.04 -0.00 -0.20 -0.04 1.41 0.13 1h3hA16 ARG 22 H -0.06 0.54 -0.16 -0.55 8.46 8.24 1h3hA16 ARG 22 HA -0.13 0.49 1.16 -0.75 4.34 5.11 1h3hA16 ARG 22 HB2 -0.04 -0.12 -0.06 -0.04 1.90 1.64 1h3hA16 ARG 22 HB3 -0.03 0.35 0.13 -0.04 1.80 2.21 1h3hA16 ARG 22 HG2 -0.09 -0.01 -0.47 -0.04 1.67 1.06 1h3hA16 ARG 22 HG3 -0.07 -0.06 -0.14 -0.04 1.67 1.36 1h3hA16 ARG 22 HD2 -0.04 0.16 -0.01 -0.04 3.22 3.29 1h3hA16 ARG 22 HD3 -0.06 -0.06 -0.04 -0.04 3.22 3.01 1h3hA16 ALA 23 H -0.27 0.50 0.22 -0.55 8.40 8.30 1h3hA16 ALA 23 HA -0.20 0.03 0.55 -0.75 4.34 3.97 1h3hA16 ALA 23 HB3 -0.25 0.04 -0.11 -0.04 1.41 1.06 1h3hA16 LEU 24 H -0.06 0.24 0.30 -0.55 8.37 8.30 1h3hA16 LEU 24 HA -0.24 0.09 0.91 -0.75 4.35 4.35 1h3hA16 LEU 24 HB2 -1.06 0.05 0.07 -0.04 1.64 0.65 1h3hA16 LEU 24 HB3 -0.45 -0.02 0.16 -0.04 1.64 1.29 1h3hA16 LEU 24 HG -0.10 0.04 0.20 -0.04 1.64 1.74 1h3hA16 LEU 24 HD13 -0.01 0.02 0.06 -0.04 0.93 0.96 1h3hA16 LEU 24 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.70 1h3hA16 TYR 25 H 0.09 0.06 0.13 -0.55 8.29 8.01 1h3hA16 TYR 25 HA 0.08 0.14 0.73 -0.75 4.56 4.76 1h3hA16 TYR 25 HB2 0.23 0.10 -0.02 -0.04 3.06 3.33 1h3hA16 TYR 25 HB3 0.11 -0.07 0.13 -0.04 2.98 3.11 1h3hA16 TYR 25 HD2 -0.07 0.05 0.03 -0.04 7.15 7.12 1h3hA16 TYR 25 HE2 -0.09 0.05 0.02 -0.04 6.85 6.79 1h3hA16 ASP 26 H 0.32 0.09 0.08 -0.55 8.40 8.35 1h3hA16 ASP 26 HA 0.25 0.01 0.30 -0.75 4.63 4.44 1h3hA16 ASP 26 HB2 0.13 -0.02 0.15 -0.04 2.71 2.93 1h3hA16 ASP 26 HB3 0.00 0.11 0.02 -0.04 2.70 2.79 1h3hA16 PHE 27 H 0.15 0.15 0.18 -0.55 8.34 8.27 1h3hA16 PHE 27 HA 0.15 0.17 0.86 -0.75 4.62 5.04 1h3hA16 PHE 27 HB2 -0.44 -0.05 0.28 -0.04 3.15 2.90 1h3hA16 PHE 27 HB3 -0.02 0.31 0.22 -0.04 3.06 3.53 1h3hA16 PHE 27 HD2 -0.06 -0.07 0.04 -0.04 7.28 7.15 1h3hA16 PHE 27 HE2 -0.02 0.22 0.01 -0.04 7.38 7.55 1h3hA16 PHE 27 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1h3hA16 GLU 28 H -0.14 0.17 0.18 -0.55 8.60 8.26 1h3hA16 GLU 28 HA -0.40 0.21 0.63 -0.75 4.29 3.97 1h3hA16 GLU 28 HB2 -0.91 0.04 0.04 -0.04 2.09 1.21 1h3hA16 GLU 28 HB3 -0.23 -0.02 0.09 -0.04 1.99 1.79 1h3hA16 GLU 28 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1h3hA16 GLU 28 HG3 0.03 -0.00 0.21 -0.04 2.34 2.53 1h3hA16 ALA 29 H 0.30 0.01 -0.23 -0.55 8.40 7.94 1h3hA16 ALA 29 HA 0.41 -0.03 0.46 -0.75 4.34 4.43 1h3hA16 ALA 29 HB3 0.21 0.04 -0.13 -0.04 1.41 1.48 1h3hA16 LEU 30 H 0.17 0.16 0.29 -0.55 8.37 8.44 1h3hA16 LEU 30 HA 0.07 0.21 0.71 -0.75 4.35 4.58 1h3hA16 LEU 30 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 1h3hA16 LEU 30 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 1h3hA16 LEU 30 HG 0.06 0.31 -0.02 -0.04 1.64 1.94 1h3hA16 LEU 30 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1h3hA16 LEU 30 HD23 -0.06 -0.00 -0.14 -0.04 0.89 0.65 1h3hA16 GLU 31 H 0.04 -0.04 -0.03 -0.55 8.60 8.02 1h3hA16 GLU 31 HA -0.02 0.25 0.84 -0.75 4.29 4.60 1h3hA16 GLU 31 HB2 -0.15 0.00 0.04 -0.04 2.09 1.95 1h3hA16 GLU 31 HB3 -0.09 -0.14 -0.02 -0.04 1.99 1.69 1h3hA16 GLU 31 HG2 -0.06 0.09 0.07 -0.04 2.34 2.40 1h3hA16 GLU 31 HG3 -0.13 0.04 -0.03 -0.04 2.34 2.18 1h3hA16 GLU 32 H -0.03 0.13 0.16 -0.55 8.60 8.32 1h3hA16 GLU 32 HA -0.01 0.24 0.61 -0.75 4.29 4.39 1h3hA16 GLU 32 HB2 -0.01 0.06 0.06 -0.04 2.09 2.16 1h3hA16 GLU 32 HB3 -0.01 0.04 0.07 -0.04 1.99 2.06 1h3hA16 GLU 32 HG2 -0.03 -0.18 0.19 -0.04 2.34 2.27 1h3hA16 GLU 32 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.30 1h3hA16 ASP 33 H -0.04 -0.01 0.01 -0.55 8.40 7.81 1h3hA16 ASP 33 HA -0.01 0.18 0.50 -0.75 4.63 4.55 1h3hA16 ASP 33 HB2 -0.06 -0.08 0.11 -0.04 2.71 2.64 1h3hA16 ASP 33 HB3 -0.05 0.00 0.08 -0.04 2.70 2.69 1h3hA16 GLU 34 H -0.01 0.02 -1.07 -0.55 8.60 7.00 1h3hA16 GLU 34 HA 0.10 -0.32 0.96 -0.75 4.29 4.27 1h3hA16 GLU 34 HB2 0.09 0.08 -0.09 -0.04 2.09 2.13 1h3hA16 GLU 34 HB3 0.30 0.31 0.20 -0.04 1.99 2.77 1h3hA16 GLU 34 HG2 -0.15 0.03 -0.11 -0.04 2.34 2.08 1h3hA16 GLU 34 HG3 -0.14 -0.16 -0.28 -0.04 2.34 1.71 1h3hA16 LEU 35 H 0.14 0.71 0.09 -0.55 8.37 8.77 1h3hA16 LEU 35 HA -0.08 0.21 0.75 -0.75 4.35 4.48 1h3hA16 LEU 35 HB2 0.02 0.13 -0.64 -0.04 1.64 1.11 1h3hA16 LEU 35 HB3 0.07 0.04 -0.41 -0.04 1.64 1.29 1h3hA16 LEU 35 HG -0.19 -0.03 -0.58 -0.04 1.64 0.80 1h3hA16 LEU 35 HD13 -0.05 0.07 -0.10 -0.04 0.93 0.81 1h3hA16 LEU 35 HD23 0.09 -0.04 -0.23 -0.04 0.89 0.67 1h3hA16 GLY 36 H -0.33 0.24 0.09 -0.55 8.43 7.88 1h3hA16 GLY 36 HA2 -1.34 0.09 0.29 -0.51 4.01 2.54 1h3hA16 GLY 36 HA3 -0.65 0.02 1.01 -0.51 4.01 3.88 1h3hA16 PHE 37 H -0.66 0.05 0.12 -0.55 8.34 7.29 1h3hA16 PHE 37 HA -0.03 0.22 0.81 -0.75 4.62 4.87 1h3hA16 PHE 37 HB2 0.04 0.12 0.00 -0.04 3.15 3.27 1h3hA16 PHE 37 HB3 0.00 0.03 -0.06 -0.04 3.06 2.99 1h3hA16 PHE 37 HD2 0.03 0.04 -0.26 -0.04 7.28 7.05 1h3hA16 PHE 37 HE2 -0.17 -0.03 -0.07 -0.04 7.38 7.07 1h3hA16 PHE 37 HZ 0.23 -0.01 -0.02 -0.04 7.32 7.49 1h3hA16 ARG 38 H 0.24 0.20 0.06 -0.55 8.46 8.40 1h3hA16 ARG 38 HA 0.25 0.10 0.79 -0.75 4.34 4.72 1h3hA16 ARG 38 HB2 0.10 0.11 -0.10 -0.04 1.90 1.96 1h3hA16 ARG 38 HB3 0.11 -0.04 0.04 -0.04 1.80 1.87 1h3hA16 ARG 38 HG2 0.13 0.07 -0.56 -0.04 1.67 1.27 1h3hA16 ARG 38 HG3 0.07 0.00 -0.16 -0.04 1.67 1.54 1h3hA16 ARG 38 HD2 0.06 0.03 -0.05 -0.04 3.22 3.22 1h3hA16 ARG 38 HD3 0.10 -0.01 -0.06 -0.04 3.22 3.21 1h3hA16 SER 39 H 0.12 0.02 -0.10 -0.55 8.46 7.96 1h3hA16 SER 39 HA 0.03 0.02 -0.14 -0.75 4.49 3.64 1h3hA16 SER 39 HB2 0.06 -0.08 -0.11 -0.04 3.95 3.78 1h3hA16 SER 39 HB3 0.04 -0.04 -0.01 -0.04 3.93 3.89 1h3hA16 GLY 40 H -0.06 0.31 0.17 -0.55 8.43 8.30 1h3hA16 GLY 40 HA2 -0.03 -0.03 0.42 -0.51 4.01 3.86 1h3hA16 GLY 40 HA3 -0.06 0.02 0.40 -0.51 4.01 3.87 1h3hA16 GLU 41 H -0.06 0.27 0.17 -0.55 8.60 8.44 1h3hA16 GLU 41 HA 0.02 0.12 0.83 -0.75 4.29 4.51 1h3hA16 GLU 41 HB2 0.04 0.05 0.04 -0.04 2.09 2.18 1h3hA16 GLU 41 HB3 0.09 -0.03 -0.03 -0.04 1.99 1.98 1h3hA16 GLU 41 HG2 0.06 0.23 -0.11 -0.04 2.34 2.48 1h3hA16 GLU 41 HG3 0.07 0.14 -0.45 -0.04 2.34 2.06 1h3hA16 VAL 42 H 0.02 0.16 0.15 -0.55 8.24 8.02 1h3hA16 VAL 42 HA 0.00 0.14 0.76 -0.75 4.13 4.28 1h3hA16 VAL 42 HB -0.00 -0.01 0.07 -0.04 2.12 2.13 1h3hA16 VAL 42 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 1h3hA16 VAL 42 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 1h3hA16 VAL 43 H 0.13 0.21 0.10 -0.55 8.24 8.13 1h3hA16 VAL 43 HA 0.10 0.13 0.96 -0.75 4.13 4.56 1h3hA16 VAL 43 HB -0.13 -0.07 0.04 -0.04 2.12 1.92 1h3hA16 VAL 43 HG13 0.03 0.05 -0.41 -0.04 0.97 0.60 1h3hA16 VAL 43 HG23 0.08 0.08 -0.30 -0.04 0.95 0.77 1h3hA16 GLU 44 H -0.04 0.37 0.24 -0.55 8.60 8.63 1h3hA16 GLU 44 HA -1.32 0.13 0.92 -0.75 4.29 3.26 1h3hA16 GLU 44 HB2 -0.54 -0.03 0.09 -0.04 2.09 1.57 1h3hA16 GLU 44 HB3 -0.29 0.04 0.19 -0.04 1.99 1.90 1h3hA16 GLU 44 HG2 -0.52 0.07 -0.22 -0.04 2.34 1.62 1h3hA16 GLU 44 HG3 -1.51 0.03 0.08 -0.04 2.34 0.89 1h3hA16 VAL 45 H -0.62 0.58 0.34 -0.55 8.24 7.99 1h3hA16 VAL 45 HA 0.06 -0.05 0.47 -0.75 4.13 3.86 1h3hA16 VAL 45 HB -0.10 0.08 -0.25 -0.04 2.12 1.81 1h3hA16 VAL 45 HG13 0.11 -0.02 -0.34 -0.04 0.97 0.68 1h3hA16 VAL 45 HG23 0.43 -0.02 -0.54 -0.04 0.95 0.78 1h3hA16 LEU 46 H 0.06 0.26 0.45 -0.55 8.37 8.59 1h3hA16 LEU 46 HA -0.08 0.15 0.74 -0.75 4.35 4.40 1h3hA16 LEU 46 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 1h3hA16 LEU 46 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.54 1h3hA16 LEU 46 HG -0.04 0.00 0.01 -0.04 1.64 1.57 1h3hA16 LEU 46 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.62 1h3hA16 LEU 46 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 1h3hA16 ASP 47 H 0.05 0.22 -0.00 -0.55 8.40 8.12 1h3hA16 ASP 47 HA -0.08 0.07 0.55 -0.75 4.63 4.42 1h3hA16 ASP 47 HB2 0.02 0.02 -0.22 -0.04 2.71 2.49 1h3hA16 ASP 47 HB3 0.02 -0.03 0.24 -0.04 2.70 2.88 1h3hA16 SER 48 H -0.25 0.23 0.01 -0.55 8.46 7.91 1h3hA16 SER 48 HA -1.03 0.07 0.42 -0.75 4.49 3.20 1h3hA16 SER 48 HB2 -1.05 0.04 0.07 -0.04 3.95 2.97 1h3hA16 SER 48 HB3 -1.28 0.04 0.11 -0.04 3.93 2.76 1h3hA16 SER 49 H -0.23 -0.05 -0.63 -0.55 8.46 7.00 1h3hA16 SER 49 HA -0.19 0.08 0.55 -0.75 4.49 4.17 1h3hA16 SER 49 HB2 -0.05 0.01 0.11 -0.04 3.95 3.98 1h3hA16 SER 49 HB3 -0.06 0.02 0.03 -0.04 3.93 3.88 1h3hA16 ASN 50 H 0.01 0.28 0.25 -0.55 8.53 8.53 1h3hA16 ASN 50 HA 0.14 0.02 0.32 -0.75 4.76 4.49 1h3hA16 ASN 50 HB2 0.50 0.04 -0.60 -0.04 2.88 2.78 1h3hA16 ASN 50 HB3 0.40 -0.32 -0.12 -0.04 2.79 2.72 1h3hA16 ASN 50 HD21 0.24 -0.05 0.22 -0.04 7.03 7.40 1h3hA16 ASN 50 HD22 0.13 -0.17 0.14 -0.04 7.74 7.80 1h3hA16 PRO 51 HA 0.18 0.19 0.62 -0.51 4.44 4.92 1h3hA16 PRO 51 HB2 0.08 0.04 0.14 -0.04 2.28 2.49 1h3hA16 PRO 51 HB3 0.09 0.04 0.09 -0.04 2.02 2.20 1h3hA16 PRO 51 HG2 0.10 0.01 -0.00 -0.04 2.03 2.10 1h3hA16 PRO 51 HG3 0.08 0.05 0.06 -0.04 2.03 2.19 1h3hA16 PRO 51 HD2 0.16 0.06 0.19 -0.04 3.68 4.05 1h3hA16 PRO 51 HD3 0.12 0.13 0.19 -0.04 3.65 4.05 1h3hA16 SER 52 H 0.19 0.08 -0.44 -0.55 8.46 7.74 1h3hA16 SER 52 HA -0.24 0.12 0.43 -0.75 4.49 4.04 1h3hA16 SER 52 HB2 0.08 -0.03 -0.36 -0.04 3.95 3.60 1h3hA16 SER 52 HB3 0.04 -0.04 -0.04 -0.04 3.93 3.85 1h3hA16 TRP 53 H 0.21 0.13 0.09 -0.55 7.97 7.85 1h3hA16 TRP 53 HA -0.39 0.23 0.95 -0.75 4.62 4.65 1h3hA16 TRP 53 HB2 -0.05 -0.03 0.15 -0.04 3.23 3.26 1h3hA16 TRP 53 HB3 -0.07 0.03 -0.05 -0.04 3.23 3.10 1h3hA16 TRP 53 HD1 -0.07 -0.02 -0.06 -0.04 7.22 7.03 1h3hA16 TRP 53 HE1 -0.04 0.03 -0.06 -0.04 10.20 10.09 1h3hA16 TRP 53 HE3 -0.07 0.01 -0.33 -0.04 7.59 7.16 1h3hA16 TRP 53 HZ2 -0.03 0.06 -0.06 -0.04 7.44 7.37 1h3hA16 TRP 53 HZ3 0.01 0.32 -0.49 -0.04 7.13 6.92 1h3hA16 TRP 53 HH2 -0.01 -0.03 -0.17 -0.04 7.19 6.94 1h3hA16 TRP 54 H -0.58 0.35 0.25 -0.55 7.97 7.44 1h3hA16 TRP 54 HA -0.01 0.28 0.85 -0.75 4.62 5.00 1h3hA16 TRP 54 HB2 -0.27 -0.08 -0.12 -0.04 3.23 2.72 1h3hA16 TRP 54 HB3 -0.00 0.18 -0.10 -0.04 3.23 3.26 1h3hA16 TRP 54 HD1 -0.03 0.02 -0.78 -0.04 7.22 6.39 1h3hA16 TRP 54 HE1 -0.02 0.23 -0.21 -0.04 10.20 10.16 1h3hA16 TRP 54 HE3 0.26 -0.09 -0.16 -0.04 7.59 7.56 1h3hA16 TRP 54 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 1h3hA16 TRP 54 HZ3 0.18 0.01 -0.00 -0.04 7.13 7.28 1h3hA16 TRP 54 HH2 0.06 -0.01 0.06 -0.04 7.19 7.26 1h3hA16 THR 55 H 0.22 0.43 0.20 -0.55 8.28 8.58 1h3hA16 THR 55 HA 0.22 0.09 0.71 -0.75 4.39 4.66 1h3hA16 THR 55 HB 0.09 -0.03 0.07 -0.04 4.32 4.41 1h3hA16 THR 55 HG23 0.09 0.02 -0.07 -0.04 1.22 1.21 1h3hA16 GLY 56 H 0.27 0.55 0.24 -0.55 8.43 8.94 1h3hA16 GLY 56 HA2 0.22 0.01 0.29 -0.51 4.01 4.03 1h3hA16 GLY 56 HA3 0.09 0.01 0.74 -0.51 4.01 4.35 1h3hA16 ARG 57 H 0.02 0.60 0.20 -0.55 8.46 8.73 1h3hA16 ARG 57 HA 0.07 0.16 0.80 -0.75 4.34 4.62 1h3hA16 ARG 57 HB2 0.03 0.08 -0.47 -0.04 1.90 1.50 1h3hA16 ARG 57 HB3 0.03 -0.07 -0.21 -0.04 1.80 1.52 1h3hA16 ARG 57 HG2 -0.01 -0.06 -0.16 -0.04 1.67 1.39 1h3hA16 ARG 57 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.59 1h3hA16 ARG 57 HD2 -0.00 0.06 -0.24 -0.04 3.22 3.00 1h3hA16 ARG 57 HD3 0.01 0.01 -0.29 -0.04 3.22 2.91 1h3hA16 LEU 58 H 0.06 0.53 0.16 -0.55 8.37 8.58 1h3hA16 LEU 58 HA 0.08 0.05 0.89 -0.75 4.35 4.62 1h3hA16 LEU 58 HB2 0.18 -0.01 -0.08 -0.04 1.64 1.69 1h3hA16 LEU 58 HB3 0.09 0.03 0.12 -0.04 1.64 1.84 1h3hA16 LEU 58 HG 0.27 0.06 -0.06 -0.04 1.64 1.88 1h3hA16 LEU 58 HD13 0.22 0.01 -0.07 -0.04 0.93 1.05 1h3hA16 LEU 58 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.92 1h3hA16 HIS 59 H -0.01 0.20 0.17 -0.55 8.41 8.22 1h3hA16 HIS 59 HA 0.05 0.05 0.41 -0.75 4.63 4.39 1h3hA16 HIS 59 HB2 0.03 0.15 -0.09 -0.04 3.26 3.31 1h3hA16 HIS 59 HB3 0.02 0.02 0.14 -0.04 3.20 3.35 1h3hA16 HIS 59 HD2 0.05 -0.02 -0.08 -0.04 6.97 6.88 1h3hA16 HIS 59 HE1 0.03 0.00 0.03 -0.04 7.75 7.76 1h3hA16 ASN 60 H 0.15 0.25 0.43 -0.55 8.53 8.80 1h3hA16 ASN 60 HA 0.05 0.19 0.74 -0.75 4.76 4.99 1h3hA16 ASN 60 HB2 0.06 -0.03 0.03 -0.04 2.88 2.90 1h3hA16 ASN 60 HB3 0.03 -0.01 0.09 -0.04 2.79 2.86 1h3hA16 ASN 60 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 1h3hA16 ASN 60 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.72 1h3hA16 LYS 61 H 0.07 0.44 0.20 -0.55 8.42 8.58 1h3hA16 LYS 61 HA 0.01 0.13 0.85 -0.75 4.32 4.56 1h3hA16 LYS 61 HB2 0.01 -0.01 0.21 -0.04 1.87 2.04 1h3hA16 LYS 61 HB3 -0.02 0.09 0.09 -0.04 1.79 1.92 1h3hA16 LYS 61 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1h3hA16 LYS 61 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 1h3hA16 LYS 61 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 1h3hA16 LYS 61 HD3 -0.05 0.02 0.07 -0.04 1.68 1.68 1h3hA16 LYS 61 HE2 -0.04 0.04 0.06 -0.04 2.99 3.02 1h3hA16 LYS 61 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 1h3hA16 LEU 62 H 0.01 0.16 0.19 -0.55 8.37 8.19 1h3hA16 LEU 62 HA 0.04 0.16 0.95 -0.75 4.35 4.75 1h3hA16 LEU 62 HB2 0.03 0.01 -0.05 -0.04 1.64 1.58 1h3hA16 LEU 62 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 1h3hA16 LEU 62 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 1h3hA16 LEU 62 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1h3hA16 LEU 62 HD23 0.02 0.02 -0.18 -0.04 0.89 0.70 1h3hA16 GLY 63 H 0.08 0.56 0.29 -0.55 8.43 8.81 1h3hA16 GLY 63 HA2 0.06 0.21 -0.03 -0.51 4.01 3.74 1h3hA16 GLY 63 HA3 0.06 0.11 0.24 -0.51 4.01 3.92 1h3hA16 LEU 64 H 0.12 0.37 0.37 -0.55 8.37 8.69 1h3hA16 LEU 64 HA 0.30 0.14 0.68 -0.75 4.35 4.72 1h3hA16 LEU 64 HB2 0.29 -0.08 -0.07 -0.04 1.64 1.74 1h3hA16 LEU 64 HB3 0.32 0.05 -0.07 -0.04 1.64 1.90 1h3hA16 LEU 64 HG 0.06 0.32 0.21 -0.04 1.64 2.18 1h3hA16 LEU 64 HD13 -0.15 -0.04 -0.12 -0.04 0.93 0.57 1h3hA16 LEU 64 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 1h3hA16 PHE 65 H 0.24 0.62 0.32 -0.55 8.34 8.97 1h3hA16 PHE 65 HA 0.04 0.17 0.89 -0.75 4.62 4.97 1h3hA16 PHE 65 HB2 0.24 0.00 0.02 -0.04 3.15 3.37 1h3hA16 PHE 65 HB3 0.18 0.02 -0.24 -0.04 3.06 2.98 1h3hA16 PHE 65 HD2 0.19 0.06 -0.24 -0.04 7.28 7.25 1h3hA16 PHE 65 HE2 0.09 0.07 -0.34 -0.04 7.38 7.16 1h3hA16 PHE 65 HZ 0.28 0.08 -0.26 -0.04 7.32 7.37 1h3hA16 PRO 66 HA -1.56 0.12 0.59 -0.51 4.44 3.09 1h3hA16 PRO 66 HB2 -0.29 -0.14 0.12 -0.04 2.28 1.92 1h3hA16 PRO 66 HB3 -0.89 0.10 0.08 -0.04 2.02 1.28 1h3hA16 PRO 66 HG2 0.21 0.00 0.24 -0.04 2.03 2.44 1h3hA16 PRO 66 HG3 -0.16 -0.03 0.14 -0.04 2.03 1.94 1h3hA16 PRO 66 HD2 0.60 0.15 0.20 -0.04 3.68 4.59 1h3hA16 PRO 66 HD3 -0.24 0.14 0.16 -0.04 3.65 3.67 1h3hA16 ALA 67 H -1.07 0.60 0.38 -0.55 8.40 7.76 1h3hA16 ALA 67 HA -0.45 0.15 0.49 -0.75 4.34 3.77 1h3hA16 ALA 67 HB3 -1.98 0.12 0.13 -0.04 1.41 -0.37 1h3hA16 ASN 68 H -0.39 -0.10 -0.37 -0.55 8.53 7.12 1h3hA16 ASN 68 HA -0.14 0.20 0.60 -0.75 4.76 4.67 1h3hA16 ASN 68 HB2 -0.11 0.05 0.05 -0.04 2.88 2.83 1h3hA16 ASN 68 HB3 -0.20 -0.09 0.07 -0.04 2.79 2.53 1h3hA16 ASN 68 HD21 -0.08 -0.02 -0.11 -0.04 7.03 6.78 1h3hA16 ASN 68 HD22 -0.08 0.02 -0.03 -0.04 7.74 7.61 1h3hA16 TYR 69 H 0.01 -0.01 -0.20 -0.55 8.29 7.54 1h3hA16 TYR 69 HA -0.02 0.08 0.49 -0.75 4.56 4.36 1h3hA16 TYR 69 HB2 -0.02 -0.11 0.14 -0.04 3.06 3.03 1h3hA16 TYR 69 HB3 0.13 0.05 -0.00 -0.04 2.98 3.12 1h3hA16 TYR 69 HD2 0.07 0.02 -0.08 -0.04 7.15 7.12 1h3hA16 TYR 69 HE2 0.03 -0.06 -0.17 -0.04 6.85 6.62 1h3hA16 VAL 70 H 0.13 0.32 -0.06 -0.55 8.24 8.09 1h3hA16 VAL 70 HA 0.02 0.17 0.94 -0.75 4.13 4.50 1h3hA16 VAL 70 HB -0.24 0.25 -0.74 -0.04 2.12 1.35 1h3hA16 VAL 70 HG13 -0.36 -0.02 -0.22 -0.04 0.97 0.33 1h3hA16 VAL 70 HG23 -0.27 -0.00 -0.37 -0.04 0.95 0.26 1h3hA16 ALA 71 H -0.01 0.35 0.24 -0.55 8.40 8.43 1h3hA16 ALA 71 HA 0.11 0.26 0.99 -0.75 4.34 4.94 1h3hA16 ALA 71 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1h3hA16 PRO 72 HA 0.25 0.25 0.25 -0.51 4.44 4.68 1h3hA16 PRO 72 HB2 0.18 0.01 -0.01 -0.04 2.28 2.42 1h3hA16 PRO 72 HB3 0.30 -0.33 0.11 -0.04 2.02 2.06 1h3hA16 PRO 72 HG2 0.31 0.04 0.08 -0.04 2.03 2.42 1h3hA16 PRO 72 HG3 0.53 0.13 0.07 -0.04 2.03 2.71 1h3hA16 PRO 72 HD2 0.21 0.08 0.19 -0.04 3.68 4.11 1h3hA16 PRO 72 HD3 0.33 0.22 0.28 -0.04 3.65 4.44 1h3hA16 MET 73 H 0.19 0.10 0.08 -0.55 8.47 8.30 1h3hA16 MET 73 HA -0.02 0.12 0.60 -0.75 4.52 4.47 1h3hA16 MET 73 HB2 -0.04 0.08 -0.33 -0.04 2.15 1.83 1h3hA16 MET 73 HB3 -0.20 -0.06 -0.02 -0.04 2.03 1.70 1h3hA16 MET 73 HG2 -0.09 0.01 -0.04 -0.04 2.63 2.46 1h3hA16 MET 73 HG3 -0.08 0.05 -0.04 -0.04 2.56 2.45 1h3hA16 MET 73 HE3 -0.31 0.00 -0.51 -0.04 2.10 1.24 1h3hA16 MET 74 H -0.05 0.19 0.05 -0.55 8.47 8.12 1h3hA16 MET 74 HA -0.09 0.12 0.71 -0.75 4.52 4.50 1h3hA16 MET 74 HB2 0.00 0.00 0.03 -0.04 2.15 2.14 1h3hA16 MET 74 HB3 -0.03 0.02 0.17 -0.04 2.03 2.14 1h3hA16 MET 74 HG2 -0.04 -0.06 -0.15 -0.04 2.63 2.33 1h3hA16 MET 74 HG3 -0.00 0.07 0.01 -0.04 2.56 2.60 1h3hA16 MET 74 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.05 1h3hA16 ARG 75 H -0.27 0.22 0.13 -0.55 8.46 7.98 1h3hA16 ARG 75 HA -0.20 0.12 0.24 -0.75 4.34 3.75 1h3hA16 ARG 75 HB2 -0.20 0.01 0.06 -0.04 1.90 1.74 1h3hA16 ARG 75 HB3 -0.44 0.02 0.03 -0.04 1.80 1.37 1h3hA16 ARG 75 HG2 -0.16 -0.04 0.13 -0.04 1.67 1.55 1h3hA16 ARG 75 HG3 -0.11 0.01 0.05 -0.04 1.67 1.57 1h3hA16 ARG 75 HD2 -0.97 0.04 0.07 -0.04 3.22 2.31 1h3hA16 ARG 75 HD3 -0.04 0.01 0.06 -0.04 3.22 3.21