============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 21 1.000 32.931 51.430 31.319 -99.200 -91.000 TRP 22 1.040 31.505 51.771 26.208 -99.200 -91.000 TRP6 22 1.020 31.733 49.459 25.791 -99.200 -91.000 PHE 28 1.000 35.641 49.248 22.331 -99.200 -91.000 PHE 32 1.000 31.074 59.675 15.251 -99.200 -91.000 PHE 37 1.000 25.273 58.569 16.875 -99.200 -91.000 PHE 48 1.000 28.306 54.724 14.653 -99.200 -91.000 TRP 64 1.040 25.638 38.461 22.375 -99.200 -91.000 TRP6 64 1.020 23.624 39.204 23.360 -99.200 -91.000 TRP 66 1.040 30.965 35.696 18.141 -99.200 -91.000 TRP6 66 1.020 28.730 36.408 18.425 -99.200 -91.000 TYR 74 0.840 36.495 37.967 33.035 -99.200 -91.000 TRP 77 1.040 38.186 45.523 28.838 -99.200 -91.000 TRP6 77 1.020 36.484 44.946 27.302 -99.200 -91.000 PHE 85 1.000 25.911 42.230 35.245 -99.200 -91.000 TRP 101 1.040 25.077 32.960 23.552 -99.200 -91.000 TRP6 101 1.020 23.308 32.426 25.021 -99.200 -91.000 PHE 105 1.000 34.103 39.586 28.932 -99.200 -91.000 HIS 116 0.900 25.228 39.426 26.901 -99.200 -91.000 PHE 117 1.000 32.622 42.964 25.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zhpA1 ALA 2 HA -0.00 -0.05 0.16 -0.75 4.34 3.70 2zhpA1 ALA 2 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.33 2zhpA1 LYS 3 H -0.00 0.19 0.07 -0.55 8.42 8.12 2zhpA1 LYS 3 HA -0.01 0.16 0.69 -0.75 4.32 4.41 2zhpA1 LYS 3 HB2 -0.01 0.08 -0.13 -0.04 1.87 1.77 2zhpA1 LYS 3 HB3 -0.00 -0.07 -0.01 -0.04 1.79 1.67 2zhpA1 LYS 3 HG2 -0.01 0.09 -0.39 -0.04 1.46 1.11 2zhpA1 LYS 3 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2zhpA1 LYS 3 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2zhpA1 LYS 3 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 2zhpA1 LYS 3 HE2 -0.01 0.11 -0.06 -0.04 2.99 2.99 2zhpA1 LYS 3 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2zhpA1 LEU 4 H -0.01 0.19 0.10 -0.55 8.37 8.10 2zhpA1 LEU 4 HA -0.01 0.07 0.73 -0.75 4.35 4.39 2zhpA1 LEU 4 HB2 -0.02 0.01 0.15 -0.04 1.64 1.73 2zhpA1 LEU 4 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.57 2zhpA1 LEU 4 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2zhpA1 LEU 4 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2zhpA1 LEU 4 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2zhpA1 THR 5 H -0.00 0.10 0.20 -0.55 8.28 8.03 2zhpA1 THR 5 HA -0.01 0.27 0.92 -0.75 4.39 4.81 2zhpA1 THR 5 HB 0.00 0.00 -0.01 -0.04 4.32 4.27 2zhpA1 THR 5 HG23 -0.00 0.05 -0.16 -0.04 1.22 1.06 2zhpA1 SER 6 H -0.00 0.21 0.22 -0.55 8.46 8.34 2zhpA1 SER 6 HA -0.00 0.14 0.45 -0.75 4.49 4.32 2zhpA1 SER 6 HB2 0.01 0.06 0.20 -0.04 3.95 4.17 2zhpA1 SER 6 HB3 0.01 0.11 -0.03 -0.04 3.93 3.98 2zhpA1 ALA 7 H -0.01 0.30 0.23 -0.55 8.40 8.39 2zhpA1 ALA 7 HA -0.02 0.14 0.88 -0.75 4.34 4.57 2zhpA1 ALA 7 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.36 2zhpA1 VAL 8 H -0.08 0.17 0.12 -0.55 8.24 7.91 2zhpA1 VAL 8 HA -0.15 0.36 1.07 -0.75 4.13 4.66 2zhpA1 VAL 8 HB -0.39 -0.07 0.14 -0.04 2.12 1.77 2zhpA1 VAL 8 HG13 -1.21 0.06 -0.20 -0.04 0.97 -0.42 2zhpA1 VAL 8 HG23 -0.23 -0.01 -0.15 -0.04 0.95 0.52 2zhpA1 PRO 9 HA -0.02 0.05 0.55 -0.51 4.44 4.51 2zhpA1 PRO 9 HB2 -0.10 -0.02 -0.07 -0.04 2.28 2.05 2zhpA1 PRO 9 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2zhpA1 PRO 9 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 2zhpA1 PRO 9 HG3 0.02 0.01 0.11 -0.04 2.03 2.12 2zhpA1 PRO 9 HD2 -0.09 0.26 0.38 -0.04 3.68 4.19 2zhpA1 PRO 9 HD3 -0.04 0.21 0.14 -0.04 3.65 3.92 2zhpA1 VAL 10 H -0.00 0.20 0.12 -0.55 8.24 8.01 2zhpA1 VAL 10 HA -0.00 0.18 0.91 -0.75 4.13 4.46 2zhpA1 VAL 10 HB 0.08 -0.03 0.14 -0.04 2.12 2.27 2zhpA1 VAL 10 HG13 0.06 0.01 -0.19 -0.04 0.97 0.80 2zhpA1 VAL 10 HG23 0.25 0.01 -0.13 -0.04 0.95 1.04 2zhpA1 LEU 11 H -0.15 0.64 0.22 -0.55 8.37 8.53 2zhpA1 LEU 11 HA -0.06 0.08 0.56 -0.75 4.35 4.17 2zhpA1 LEU 11 HB2 -0.21 -0.03 0.03 -0.04 1.64 1.39 2zhpA1 LEU 11 HB3 -0.10 -0.03 0.05 -0.04 1.64 1.52 2zhpA1 LEU 11 HG -0.33 0.09 -0.03 -0.04 1.64 1.33 2zhpA1 LEU 11 HD13 -0.75 -0.01 -0.11 -0.04 0.93 0.02 2zhpA1 LEU 11 HD23 -0.13 -0.00 -0.20 -0.04 0.89 0.51 2zhpA1 THR 12 H -0.03 0.17 0.15 -0.55 8.28 8.03 2zhpA1 THR 12 HA -0.04 0.29 1.04 -0.75 4.39 4.93 2zhpA1 THR 12 HB -0.00 -0.04 -0.06 -0.04 4.32 4.18 2zhpA1 THR 12 HG23 0.01 0.03 -0.23 -0.04 1.22 0.99 2zhpA1 ALA 13 H -0.02 0.51 0.22 -0.55 8.40 8.56 2zhpA1 ALA 13 HA -0.01 0.14 0.57 -0.75 4.34 4.28 2zhpA1 ALA 13 HB3 -0.02 -0.00 -0.32 -0.04 1.41 1.03 2zhpA1 ARG 14 H -0.01 0.22 0.11 -0.55 8.46 8.22 2zhpA1 ARG 14 HA -0.00 0.38 0.79 -0.75 4.34 4.75 2zhpA1 ARG 14 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 2zhpA1 ARG 14 HB3 -0.01 0.02 0.07 -0.04 1.80 1.84 2zhpA1 ARG 14 HG2 -0.00 0.13 -0.15 -0.04 1.67 1.60 2zhpA1 ARG 14 HG3 -0.01 -0.07 -0.19 -0.04 1.67 1.36 2zhpA1 ARG 14 HD2 -0.01 0.02 0.02 -0.04 3.22 3.22 2zhpA1 ARG 14 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 2zhpA1 ASP 15 H -0.01 0.11 -0.14 -0.55 8.40 7.80 2zhpA1 ASP 15 HA -0.00 0.18 0.81 -0.75 4.63 4.86 2zhpA1 ASP 15 HB2 -0.01 0.12 -0.02 -0.04 2.71 2.75 2zhpA1 ASP 15 HB3 -0.02 0.03 0.11 -0.04 2.70 2.79 2zhpA1 VAL 16 H -0.00 0.34 -0.08 -0.55 8.24 7.95 2zhpA1 VAL 16 HA -0.02 0.07 0.22 -0.75 4.13 3.65 2zhpA1 VAL 16 HB -0.00 0.14 0.06 -0.04 2.12 2.28 2zhpA1 VAL 16 HG13 -0.04 -0.02 -0.40 -0.04 0.97 0.47 2zhpA1 VAL 16 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.65 2zhpA1 ALA 17 H 0.00 0.16 -0.06 -0.55 8.40 7.95 2zhpA1 ALA 17 HA 0.01 0.11 0.32 -0.75 4.34 4.02 2zhpA1 ALA 17 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2zhpA1 GLY 18 H 0.01 0.06 -0.43 -0.55 8.43 7.52 2zhpA1 GLY 18 HA2 0.02 0.09 0.37 -0.51 4.01 3.97 2zhpA1 GLY 18 HA3 0.00 0.08 0.20 -0.51 4.01 3.78 2zhpA1 ALA 19 H 0.03 0.38 -0.27 -0.55 8.40 7.99 2zhpA1 ALA 19 HA 0.13 0.02 0.48 -0.75 4.34 4.22 2zhpA1 ALA 19 HB3 0.08 0.03 -0.01 -0.04 1.41 1.47 2zhpA1 VAL 20 H 0.05 0.55 -0.16 -0.55 8.24 8.13 2zhpA1 VAL 20 HA 0.10 0.02 0.27 -0.75 4.13 3.77 2zhpA1 VAL 20 HB 0.02 0.12 0.09 -0.04 2.12 2.31 2zhpA1 VAL 20 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.73 2zhpA1 VAL 20 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 2zhpA1 GLU 21 H 0.06 0.53 -0.19 -0.55 8.60 8.45 2zhpA1 GLU 21 HA 0.03 -0.02 0.41 -0.75 4.29 3.95 2zhpA1 GLU 21 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2zhpA1 GLU 21 HB3 0.04 0.10 0.17 -0.04 1.99 2.26 2zhpA1 GLU 21 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.26 2zhpA1 GLU 21 HG3 0.04 0.08 -0.26 -0.04 2.34 2.16 2zhpA1 PHE 22 H 0.16 0.47 -0.28 -0.55 8.34 8.14 2zhpA1 PHE 22 HA -0.17 0.04 0.40 -0.75 4.62 4.14 2zhpA1 PHE 22 HB2 -0.16 0.02 0.14 -0.04 3.15 3.11 2zhpA1 PHE 22 HB3 -0.20 0.06 0.20 -0.04 3.06 3.09 2zhpA1 PHE 22 HD2 -0.82 0.01 -0.06 -0.04 7.28 6.37 2zhpA1 PHE 22 HE2 -0.80 0.04 -0.08 -0.04 7.38 6.51 2zhpA1 PHE 22 HZ -0.51 0.05 -0.12 -0.04 7.32 6.70 2zhpA1 TRP 23 H 0.24 0.55 -0.09 -0.55 7.97 8.13 2zhpA1 TRP 23 HA -0.36 0.05 0.34 -0.75 4.62 3.89 2zhpA1 TRP 23 HB2 -0.13 0.07 0.03 -0.04 3.23 3.16 2zhpA1 TRP 23 HB3 -0.38 -0.04 -0.11 -0.04 3.23 2.66 2zhpA1 TRP 23 HD1 0.01 0.19 -0.03 -0.04 7.22 7.35 2zhpA1 TRP 23 HE1 -0.03 -0.10 -0.05 -0.04 10.20 9.98 2zhpA1 TRP 23 HE3 -1.26 0.00 -0.08 -0.04 7.59 6.22 2zhpA1 TRP 23 HZ2 0.01 -0.02 -0.11 -0.04 7.44 7.28 2zhpA1 TRP 23 HZ3 0.09 0.02 -0.12 -0.04 7.13 7.08 2zhpA1 TRP 23 HH2 0.24 0.01 -0.11 -0.04 7.19 7.29 2zhpA1 THR 24 H 0.07 0.44 -0.38 -0.55 8.28 7.87 2zhpA1 THR 24 HA 0.18 0.20 0.82 -0.75 4.39 4.83 2zhpA1 THR 24 HB 0.08 0.03 -0.03 -0.04 4.32 4.36 2zhpA1 THR 24 HG23 0.14 -0.03 -0.34 -0.04 1.22 0.94 2zhpA1 ASP 25 H -0.01 0.34 0.16 -0.55 8.40 8.34 2zhpA1 ASP 25 HA -0.01 0.07 0.37 -0.75 4.63 4.30 2zhpA1 ASP 25 HB2 -0.03 0.12 0.13 -0.04 2.71 2.88 2zhpA1 ASP 25 HB3 -0.03 -0.02 0.08 -0.04 2.70 2.70 2zhpA1 ARG 26 H -0.25 0.23 -0.23 -0.55 8.46 7.67 2zhpA1 ARG 26 HA -0.19 0.20 1.02 -0.75 4.34 4.61 2zhpA1 ARG 26 HB2 -0.32 -0.11 0.07 -0.04 1.90 1.51 2zhpA1 ARG 26 HB3 -0.98 0.19 0.19 -0.04 1.80 1.15 2zhpA1 ARG 26 HG2 -0.62 -0.02 -0.19 -0.04 1.67 0.79 2zhpA1 ARG 26 HG3 -0.26 -0.00 0.06 -0.04 1.67 1.42 2zhpA1 ARG 26 HD2 -0.17 -0.11 0.01 -0.04 3.22 2.91 2zhpA1 ARG 26 HD3 -0.13 0.32 0.05 -0.04 3.22 3.41 2zhpA1 LEU 27 H -0.51 0.29 -0.10 -0.55 8.37 7.51 2zhpA1 LEU 27 HA -0.43 0.14 0.49 -0.75 4.35 3.80 2zhpA1 LEU 27 HB2 -0.46 0.12 0.10 -0.04 1.64 1.37 2zhpA1 LEU 27 HB3 -0.76 -0.07 0.06 -0.04 1.64 0.83 2zhpA1 LEU 27 HG -1.85 0.07 -0.10 -0.04 1.64 -0.28 2zhpA1 LEU 27 HD13 -1.89 -0.03 -0.11 -0.04 0.93 -1.14 2zhpA1 LEU 27 HD23 -1.62 0.01 -0.23 -0.04 0.89 -1.00 2zhpA1 GLY 28 H 0.03 0.32 -0.30 -0.55 8.43 7.94 2zhpA1 GLY 28 HA2 0.10 0.05 0.27 -0.51 4.01 3.92 2zhpA1 GLY 28 HA3 0.18 0.02 0.38 -0.51 4.01 4.07 2zhpA1 PHE 29 H 0.48 0.47 0.10 -0.55 8.34 8.83 2zhpA1 PHE 29 HA 0.16 0.13 0.68 -0.75 4.62 4.83 2zhpA1 PHE 29 HB2 0.23 0.09 -0.23 -0.04 3.15 3.20 2zhpA1 PHE 29 HB3 0.15 -0.13 -0.12 -0.04 3.06 2.92 2zhpA1 PHE 29 HD2 0.23 0.02 -0.41 -0.04 7.28 7.08 2zhpA1 PHE 29 HE2 0.45 0.01 -0.16 -0.04 7.38 7.63 2zhpA1 PHE 29 HZ 0.55 -0.04 -0.13 -0.04 7.32 7.67 2zhpA1 SER 30 H 0.19 0.66 0.37 -0.55 8.46 9.14 2zhpA1 SER 30 HA 0.11 0.19 0.90 -0.75 4.49 4.94 2zhpA1 SER 30 HB2 0.09 -0.03 0.05 -0.04 3.95 4.01 2zhpA1 SER 30 HB3 0.08 0.02 0.01 -0.04 3.93 3.99 2zhpA1 ARG 31 H 0.07 0.15 0.10 -0.55 8.46 8.23 2zhpA1 ARG 31 HA 0.04 0.09 0.58 -0.75 4.34 4.30 2zhpA1 ARG 31 HB2 0.05 0.00 0.10 -0.04 1.90 2.01 2zhpA1 ARG 31 HB3 0.02 -0.01 -0.12 -0.04 1.80 1.64 2zhpA1 ARG 31 HG2 0.02 0.00 -0.08 -0.04 1.67 1.58 2zhpA1 ARG 31 HG3 0.05 0.01 -0.02 -0.04 1.67 1.67 2zhpA1 ARG 31 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 2zhpA1 ARG 31 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 2zhpA1 ASP 32 H 0.01 0.71 0.44 -0.55 8.40 9.01 2zhpA1 ASP 32 HA 0.13 0.11 0.69 -0.75 4.63 4.81 2zhpA1 ASP 32 HB2 0.16 -0.01 -0.11 -0.04 2.71 2.71 2zhpA1 ASP 32 HB3 0.18 -0.06 0.03 -0.04 2.70 2.82 2zhpA1 PHE 33 H -0.26 0.39 0.34 -0.55 8.34 8.25 2zhpA1 PHE 33 HA 0.04 0.16 0.47 -0.75 4.62 4.54 2zhpA1 PHE 33 HB2 0.02 -0.01 0.06 -0.04 3.15 3.18 2zhpA1 PHE 33 HB3 0.04 0.14 -0.13 -0.04 3.06 3.06 2zhpA1 PHE 33 HD2 0.05 0.02 -0.26 -0.04 7.28 7.05 2zhpA1 PHE 33 HE2 0.07 0.02 -0.23 -0.04 7.38 7.20 2zhpA1 PHE 33 HZ -0.35 0.05 -0.23 -0.04 7.32 6.74 2zhpA1 VAL 34 H 0.16 0.28 0.12 -0.55 8.24 8.25 2zhpA1 VAL 34 HA -0.09 0.12 1.00 -0.75 4.13 4.40 2zhpA1 VAL 34 HB 0.03 -0.01 0.06 -0.04 2.12 2.16 2zhpA1 VAL 34 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.77 2zhpA1 VAL 34 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.65 2zhpA1 GLU 35 H 0.11 0.70 0.37 -0.55 8.60 9.23 2zhpA1 GLU 35 HA 0.09 0.19 0.85 -0.75 4.29 4.67 2zhpA1 GLU 35 HB2 0.19 0.04 0.14 -0.04 2.09 2.42 2zhpA1 GLU 35 HB3 0.09 -0.09 0.19 -0.04 1.99 2.14 2zhpA1 GLU 35 HG2 0.12 0.09 -0.04 -0.04 2.34 2.47 2zhpA1 GLU 35 HG3 0.32 -0.03 -0.23 -0.04 2.34 2.36 2zhpA1 ASP 36 H 0.05 0.17 0.16 -0.55 8.40 8.23 2zhpA1 ASP 36 HA 0.03 0.10 0.41 -0.75 4.63 4.42 2zhpA1 ASP 36 HB2 0.03 0.03 0.09 -0.04 2.71 2.81 2zhpA1 ASP 36 HB3 0.03 0.03 0.14 -0.04 2.70 2.86 2zhpA1 ASP 37 H 0.09 0.03 -0.19 -0.55 8.40 7.78 2zhpA1 ASP 37 HA 0.05 0.24 0.98 -0.75 4.63 5.14 2zhpA1 ASP 37 HB2 0.08 0.00 0.19 -0.04 2.71 2.95 2zhpA1 ASP 37 HB3 0.05 0.02 -0.04 -0.04 2.70 2.69 2zhpA1 PHE 38 H 0.14 0.28 -0.16 -0.55 8.34 8.04 2zhpA1 PHE 38 HA -0.01 0.38 0.84 -0.75 4.62 5.07 2zhpA1 PHE 38 HB2 0.02 -0.01 -0.33 -0.04 3.15 2.79 2zhpA1 PHE 38 HB3 0.09 -0.08 -0.06 -0.04 3.06 2.96 2zhpA1 PHE 38 HD2 0.11 -0.04 -0.06 -0.04 7.28 7.26 2zhpA1 PHE 38 HE2 -0.44 -0.00 -0.06 -0.04 7.38 6.84 2zhpA1 PHE 38 HZ 0.13 0.01 -0.06 -0.04 7.32 7.36 2zhpA1 ALA 39 H -0.60 0.56 0.40 -0.55 8.40 8.21 2zhpA1 ALA 39 HA -0.53 0.11 0.74 -0.75 4.34 3.90 2zhpA1 ALA 39 HB3 -0.22 0.02 0.01 -0.04 1.41 1.19 2zhpA1 GLY 40 H -1.00 0.68 0.41 -0.55 8.43 7.98 2zhpA1 GLY 40 HA2 0.00 0.32 1.10 -0.51 4.01 4.92 2zhpA1 GLY 40 HA3 -0.25 -0.01 0.35 -0.51 4.01 3.59 2zhpA1 VAL 41 H 0.02 0.74 0.39 -0.55 8.24 8.84 2zhpA1 VAL 41 HA 0.09 0.24 1.05 -0.75 4.13 4.76 2zhpA1 VAL 41 HB 0.22 0.04 -0.11 -0.04 2.12 2.23 2zhpA1 VAL 41 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 2zhpA1 VAL 41 HG23 -0.22 0.02 -0.09 -0.04 0.95 0.62 2zhpA1 VAL 42 H 0.25 0.52 0.35 -0.55 8.24 8.81 2zhpA1 VAL 42 HA 0.26 0.33 1.18 -0.75 4.13 5.15 2zhpA1 VAL 42 HB 0.15 -0.05 -0.24 -0.04 2.12 1.93 2zhpA1 VAL 42 HG13 0.11 0.01 -0.07 -0.04 0.97 0.98 2zhpA1 VAL 42 HG23 0.08 -0.00 -0.23 -0.04 0.95 0.75 2zhpA1 ARG 43 H -0.02 0.78 0.22 -0.55 8.46 8.89 2zhpA1 ARG 43 HA -0.15 0.09 0.56 -0.75 4.34 4.09 2zhpA1 ARG 43 HB2 -1.18 0.06 -0.00 -0.04 1.90 0.73 2zhpA1 ARG 43 HB3 -0.87 -0.05 0.09 -0.04 1.80 0.93 2zhpA1 ARG 43 HG2 -0.18 -0.10 -0.14 -0.04 1.67 1.21 2zhpA1 ARG 43 HG3 -0.16 0.00 0.10 -0.04 1.67 1.57 2zhpA1 ARG 43 HD2 -0.13 0.23 -0.15 -0.04 3.22 3.13 2zhpA1 ARG 43 HD3 -0.21 -0.05 -0.08 -0.04 3.22 2.84 2zhpA1 ASP 44 H -0.04 0.15 0.09 -0.55 8.40 8.06 2zhpA1 ASP 44 HA 0.00 0.05 0.35 -0.75 4.63 4.27 2zhpA1 ASP 44 HB2 0.00 0.15 0.14 -0.04 2.71 2.96 2zhpA1 ASP 44 HB3 0.01 -0.03 0.24 -0.04 2.70 2.88 2zhpA1 ASP 45 H 0.04 0.12 0.25 -0.55 8.40 8.26 2zhpA1 ASP 45 HA 0.04 0.17 0.60 -0.75 4.63 4.69 2zhpA1 ASP 45 HB2 0.05 -0.00 0.15 -0.04 2.71 2.87 2zhpA1 ASP 45 HB3 0.04 0.02 0.20 -0.04 2.70 2.93 2zhpA1 VAL 46 H 0.05 0.46 -0.27 -0.55 8.24 7.93 2zhpA1 VAL 46 HA 0.08 0.19 1.03 -0.75 4.13 4.67 2zhpA1 VAL 46 HB 0.14 0.11 0.18 -0.04 2.12 2.51 2zhpA1 VAL 46 HG13 0.22 -0.00 -0.18 -0.04 0.97 0.96 2zhpA1 VAL 46 HG23 0.14 -0.02 0.01 -0.04 0.95 1.03 2zhpA1 THR 47 H 0.03 0.25 0.25 -0.55 8.28 8.26 2zhpA1 THR 47 HA 0.14 0.29 1.05 -0.75 4.39 5.12 2zhpA1 THR 47 HB -0.07 -0.03 0.08 -0.04 4.32 4.26 2zhpA1 THR 47 HG23 0.12 -0.01 -0.16 -0.04 1.22 1.13 2zhpA1 LEU 48 H 0.04 0.65 0.33 -0.55 8.37 8.85 2zhpA1 LEU 48 HA -0.19 0.26 0.97 -0.75 4.35 4.63 2zhpA1 LEU 48 HB2 -0.46 -0.07 0.05 -0.04 1.64 1.12 2zhpA1 LEU 48 HB3 -0.45 0.04 0.01 -0.04 1.64 1.19 2zhpA1 LEU 48 HG 0.00 -0.03 -0.29 -0.04 1.64 1.29 2zhpA1 LEU 48 HD13 -0.98 -0.01 -0.13 -0.04 0.93 -0.23 2zhpA1 LEU 48 HD23 -0.14 0.04 -0.03 -0.04 0.89 0.72 2zhpA1 PHE 49 H -0.11 0.68 0.30 -0.55 8.34 8.67 2zhpA1 PHE 49 HA -0.22 0.23 1.16 -0.75 4.62 5.03 2zhpA1 PHE 49 HB2 -0.04 0.03 0.08 -0.04 3.15 3.18 2zhpA1 PHE 49 HB3 -0.40 -0.03 0.07 -0.04 3.06 2.67 2zhpA1 PHE 49 HD2 0.20 0.03 -0.06 -0.04 7.28 7.41 2zhpA1 PHE 49 HE2 0.26 -0.02 -0.08 -0.04 7.38 7.50 2zhpA1 PHE 49 HZ 0.21 -0.01 -0.08 -0.04 7.32 7.40 2zhpA1 ILE 50 H -0.50 0.56 0.32 -0.55 8.25 8.08 2zhpA1 ILE 50 HA -0.23 0.27 0.76 -0.75 4.18 4.22 2zhpA1 ILE 50 HB -0.24 -0.09 -0.02 -0.04 1.89 1.49 2zhpA1 ILE 50 HG12 -0.28 0.02 -0.23 -0.04 1.49 0.96 2zhpA1 ILE 50 HG13 -0.30 -0.01 -0.75 -0.04 1.21 0.12 2zhpA1 ILE 50 HG23 -0.11 -0.01 -0.32 -0.04 0.93 0.45 2zhpA1 ILE 50 HD13 -0.15 -0.02 -0.31 -0.04 0.88 0.35 2zhpA1 SER 51 H -0.17 0.68 0.25 -0.55 8.46 8.68 2zhpA1 SER 51 HA -0.21 0.20 1.15 -0.75 4.49 4.87 2zhpA1 SER 51 HB2 0.22 0.03 0.12 -0.04 3.95 4.29 2zhpA1 SER 51 HB3 0.05 -0.04 -0.02 -0.04 3.93 3.88 2zhpA1 ALA 52 H 0.07 0.48 0.29 -0.55 8.40 8.69 2zhpA1 ALA 52 HA 0.00 0.22 0.71 -0.75 4.34 4.52 2zhpA1 ALA 52 HB3 0.04 -0.01 0.17 -0.04 1.41 1.56 2zhpA1 VAL 53 H 0.01 0.56 0.26 -0.55 8.24 8.52 2zhpA1 VAL 53 HA 0.02 0.18 0.69 -0.75 4.13 4.27 2zhpA1 VAL 53 HB 0.01 -0.17 0.10 -0.04 2.12 2.02 2zhpA1 VAL 53 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 2zhpA1 VAL 53 HG23 0.00 -0.01 -0.35 -0.04 0.95 0.55 2zhpA1 GLN 54 H 0.01 0.09 0.15 -0.55 8.47 8.17 2zhpA1 GLN 54 HA 0.00 0.27 1.01 -0.75 4.36 4.89 2zhpA1 GLN 54 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 2zhpA1 GLN 54 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2zhpA1 GLN 54 HG2 0.01 0.08 -0.06 -0.04 2.40 2.38 2zhpA1 GLN 54 HG3 0.01 -0.04 -0.11 -0.04 2.39 2.21 2zhpA1 GLN 54 HE21 0.01 0.01 0.00 -0.04 6.97 6.94 2zhpA1 GLN 54 HE22 0.01 0.02 0.00 -0.04 7.69 7.67 2zhpA1 ASP 55 H 0.01 0.05 0.10 -0.55 8.40 8.01 2zhpA1 ASP 55 HA 0.00 0.18 0.79 -0.75 4.63 4.85 2zhpA1 ASP 55 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 2zhpA1 ASP 55 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 2zhpA1 GLN 56 H -0.00 0.26 0.16 -0.55 8.47 8.34 2zhpA1 GLN 56 HA -0.01 0.08 0.37 -0.75 4.36 4.05 2zhpA1 GLN 56 HB2 -0.01 0.03 0.12 -0.04 2.15 2.26 2zhpA1 GLN 56 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 2zhpA1 GLN 56 HG2 -0.02 0.04 0.01 -0.04 2.40 2.39 2zhpA1 GLN 56 HG3 -0.01 0.01 -0.07 -0.04 2.39 2.28 2zhpA1 GLN 56 HE21 -0.03 0.53 0.12 -0.04 6.97 7.54 2zhpA1 GLN 56 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 2zhpA1 VAL 57 H 0.00 0.01 -0.37 -0.55 8.24 7.33 2zhpA1 VAL 57 HA 0.01 0.10 0.28 -0.75 4.13 3.76 2zhpA1 VAL 57 HB 0.01 -0.04 -0.03 -0.04 2.12 2.02 2zhpA1 VAL 57 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 2zhpA1 VAL 57 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 2zhpA1 VAL 58 H 0.01 0.42 -0.40 -0.55 8.24 7.71 2zhpA1 VAL 58 HA 0.01 0.08 0.31 -0.75 4.13 3.78 2zhpA1 VAL 58 HB 0.01 0.05 0.06 -0.04 2.12 2.20 2zhpA1 VAL 58 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 2zhpA1 VAL 58 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 2zhpA1 PRO 59 HA 0.01 -0.00 0.50 -0.51 4.44 4.44 2zhpA1 PRO 59 HB2 -0.01 0.21 -0.17 -0.04 2.28 2.27 2zhpA1 PRO 59 HB3 -0.00 0.07 -0.08 -0.04 2.02 1.97 2zhpA1 PRO 59 HG2 -0.01 0.18 0.10 -0.04 2.03 2.26 2zhpA1 PRO 59 HG3 -0.01 -0.16 -0.08 -0.04 2.03 1.74 2zhpA1 PRO 59 HD2 0.00 0.13 0.07 -0.04 3.68 3.84 2zhpA1 PRO 59 HD3 0.00 -0.01 -0.08 -0.04 3.65 3.52 2zhpA1 ASP 60 H 0.00 0.43 -0.38 -0.55 8.40 7.90 2zhpA1 ASP 60 HA 0.01 0.13 0.39 -0.75 4.63 4.40 2zhpA1 ASP 60 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 2zhpA1 ASP 60 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 2zhpA1 ASN 61 H 0.02 0.36 -0.64 -0.55 8.53 7.72 2zhpA1 ASN 61 HA 0.04 0.14 0.79 -0.75 4.76 4.98 2zhpA1 ASN 61 HB2 0.02 0.09 0.08 -0.04 2.88 3.03 2zhpA1 ASN 61 HB3 0.03 -0.10 0.17 -0.04 2.79 2.85 2zhpA1 ASN 61 HD21 0.02 -0.11 -0.10 -0.04 7.03 6.80 2zhpA1 ASN 61 HD22 0.02 0.55 -0.01 -0.04 7.74 8.25 2zhpA1 THR 62 H 0.03 0.42 -0.08 -0.55 8.28 8.11 2zhpA1 THR 62 HA 0.04 0.09 0.91 -0.75 4.39 4.68 2zhpA1 THR 62 HB 0.02 -0.03 0.24 -0.04 4.32 4.50 2zhpA1 THR 62 HG23 0.01 -0.04 -0.03 -0.04 1.22 1.12 2zhpA1 LEU 63 H 0.07 0.21 0.26 -0.55 8.37 8.37 2zhpA1 LEU 63 HA 0.05 0.33 1.01 -0.75 4.35 4.98 2zhpA1 LEU 63 HB2 0.23 -0.06 0.02 -0.04 1.64 1.78 2zhpA1 LEU 63 HB3 0.15 0.01 0.09 -0.04 1.64 1.85 2zhpA1 LEU 63 HG 0.11 0.02 -0.39 -0.04 1.64 1.33 2zhpA1 LEU 63 HD13 0.22 -0.02 -0.05 -0.04 0.93 1.04 2zhpA1 LEU 63 HD23 0.12 0.02 -0.04 -0.04 0.89 0.95 2zhpA1 ALA 64 H -0.07 0.55 0.41 -0.55 8.40 8.74 2zhpA1 ALA 64 HA 0.16 0.09 0.45 -0.75 4.34 4.29 2zhpA1 ALA 64 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 2zhpA1 TRP 65 H 0.32 0.21 0.19 -0.55 7.97 8.14 2zhpA1 TRP 65 HA -0.16 0.27 1.08 -0.75 4.62 5.05 2zhpA1 TRP 65 HB2 0.08 -0.04 0.08 -0.04 3.23 3.30 2zhpA1 TRP 65 HB3 0.10 0.01 -0.07 -0.04 3.23 3.23 2zhpA1 TRP 65 HD1 -0.59 0.01 -0.12 -0.04 7.22 6.47 2zhpA1 TRP 65 HE1 -0.04 -0.02 -0.13 -0.04 10.20 9.98 2zhpA1 TRP 65 HE3 -0.12 -0.12 -0.35 -0.04 7.59 6.96 2zhpA1 TRP 65 HZ2 -0.74 -0.02 -0.08 -0.04 7.44 6.56 2zhpA1 TRP 65 HZ3 -0.21 0.01 -0.10 -0.04 7.13 6.78 2zhpA1 TRP 65 HH2 -0.53 0.02 -0.06 -0.04 7.19 6.57 2zhpA1 VAL 66 H -0.35 0.70 0.36 -0.55 8.24 8.40 2zhpA1 VAL 66 HA 0.17 0.14 0.89 -0.75 4.13 4.57 2zhpA1 VAL 66 HB -0.56 -0.01 0.05 -0.04 2.12 1.57 2zhpA1 VAL 66 HG13 0.28 0.01 -0.15 -0.04 0.97 1.07 2zhpA1 VAL 66 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.59 2zhpA1 TRP 67 H 0.44 0.16 0.16 -0.55 7.97 8.19 2zhpA1 TRP 67 HA 0.12 0.28 0.87 -0.75 4.62 5.13 2zhpA1 TRP 67 HB2 0.08 -0.01 0.11 -0.04 3.23 3.37 2zhpA1 TRP 67 HB3 0.07 -0.04 -0.05 -0.04 3.23 3.18 2zhpA1 TRP 67 HD1 0.08 -0.10 -0.18 -0.04 7.22 6.98 2zhpA1 TRP 67 HE1 0.12 0.09 -0.06 -0.04 10.20 10.31 2zhpA1 TRP 67 HE3 0.12 -0.04 -0.21 -0.04 7.59 7.42 2zhpA1 TRP 67 HZ2 0.17 0.11 -0.04 -0.04 7.44 7.64 2zhpA1 TRP 67 HZ3 0.11 -0.01 -0.12 -0.04 7.13 7.06 2zhpA1 TRP 67 HH2 -0.15 -0.01 -0.07 -0.04 7.19 6.91 2zhpA1 VAL 68 H 0.09 0.60 0.33 -0.55 8.24 8.71 2zhpA1 VAL 68 HA 0.13 0.18 0.90 -0.75 4.13 4.59 2zhpA1 VAL 68 HB 0.05 -0.08 -0.18 -0.04 2.12 1.86 2zhpA1 VAL 68 HG13 0.02 -0.01 -0.43 -0.04 0.97 0.50 2zhpA1 VAL 68 HG23 0.20 0.04 -0.36 -0.04 0.95 0.79 2zhpA1 ARG 69 H 0.07 0.26 0.15 -0.55 8.46 8.39 2zhpA1 ARG 69 HA 0.07 0.09 0.90 -0.75 4.34 4.65 2zhpA1 ARG 69 HB2 0.05 0.03 0.20 -0.04 1.90 2.14 2zhpA1 ARG 69 HB3 0.04 0.03 0.08 -0.04 1.80 1.91 2zhpA1 ARG 69 HG2 0.08 0.02 0.08 -0.04 1.67 1.80 2zhpA1 ARG 69 HG3 0.09 -0.02 -0.03 -0.04 1.67 1.67 2zhpA1 ARG 69 HD2 0.05 0.01 0.04 -0.04 3.22 3.28 2zhpA1 ARG 69 HD3 0.04 0.01 0.04 -0.04 3.22 3.27 2zhpA1 GLY 70 H 0.03 0.13 0.14 -0.55 8.43 8.19 2zhpA1 GLY 70 HA2 0.01 0.01 0.32 -0.51 4.01 3.83 2zhpA1 GLY 70 HA3 -0.01 0.25 0.70 -0.51 4.01 4.44 2zhpA1 LEU 71 H 0.03 0.12 0.04 -0.55 8.37 8.00 2zhpA1 LEU 71 HA 0.06 0.13 0.11 -0.75 4.35 3.89 2zhpA1 LEU 71 HB2 0.04 0.05 0.03 -0.04 1.64 1.72 2zhpA1 LEU 71 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 2zhpA1 LEU 71 HG 0.29 -0.03 -0.21 -0.04 1.64 1.65 2zhpA1 LEU 71 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.64 2zhpA1 LEU 71 HD23 0.06 0.00 -0.15 -0.04 0.89 0.76 2zhpA1 ASP 72 H 0.01 0.08 -0.15 -0.55 8.40 7.79 2zhpA1 ASP 72 HA 0.02 0.11 0.36 -0.75 4.63 4.36 2zhpA1 ASP 72 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 2zhpA1 ASP 72 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.72 2zhpA1 GLU 73 H -0.02 0.11 -0.29 -0.55 8.60 7.85 2zhpA1 GLU 73 HA -0.05 0.07 0.47 -0.75 4.29 4.02 2zhpA1 GLU 73 HB2 -0.06 0.17 0.13 -0.04 2.09 2.28 2zhpA1 GLU 73 HB3 -0.07 0.04 0.04 -0.04 1.99 1.96 2zhpA1 GLU 73 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 2zhpA1 GLU 73 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.25 2zhpA1 LEU 74 H -0.10 0.40 -0.15 -0.55 8.37 7.97 2zhpA1 LEU 74 HA -0.47 0.07 0.41 -0.75 4.35 3.61 2zhpA1 LEU 74 HB2 -0.27 0.01 0.01 -0.04 1.64 1.36 2zhpA1 LEU 74 HB3 -0.15 0.05 0.04 -0.04 1.64 1.54 2zhpA1 LEU 74 HG -1.63 0.00 -0.16 -0.04 1.64 -0.19 2zhpA1 LEU 74 HD13 -0.90 0.01 -0.01 -0.04 0.93 -0.01 2zhpA1 LEU 74 HD23 -0.45 -0.01 -0.12 -0.04 0.89 0.26 2zhpA1 TYR 75 H -0.01 0.48 -0.18 -0.55 8.29 8.03 2zhpA1 TYR 75 HA -0.58 0.04 0.36 -0.75 4.56 3.63 2zhpA1 TYR 75 HB2 -0.31 0.01 0.06 -0.04 3.06 2.78 2zhpA1 TYR 75 HB3 -0.20 0.07 0.11 -0.04 2.98 2.92 2zhpA1 TYR 75 HD2 -1.12 -0.01 -0.11 -0.04 7.15 5.88 2zhpA1 TYR 75 HE2 -0.23 0.13 -0.01 -0.04 6.85 6.70 2zhpA1 ALA 76 H -0.05 0.53 -0.17 -0.55 8.40 8.17 2zhpA1 ALA 76 HA -0.11 0.01 0.43 -0.75 4.34 3.93 2zhpA1 ALA 76 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2zhpA1 GLU 77 H -0.19 0.46 -0.18 -0.55 8.60 8.15 2zhpA1 GLU 77 HA -0.07 0.01 0.42 -0.75 4.29 3.90 2zhpA1 GLU 77 HB2 -0.15 -0.05 0.11 -0.04 2.09 1.96 2zhpA1 GLU 77 HB3 -0.39 0.12 0.19 -0.04 1.99 1.87 2zhpA1 GLU 77 HG2 0.16 0.05 -0.31 -0.04 2.34 2.21 2zhpA1 GLU 77 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 2zhpA1 TRP 78 H -0.20 0.52 -0.10 -0.55 7.97 7.64 2zhpA1 TRP 78 HA -0.19 0.11 0.40 -0.75 4.62 4.18 2zhpA1 TRP 78 HB2 -0.32 0.04 0.06 -0.04 3.23 2.96 2zhpA1 TRP 78 HB3 -0.24 -0.05 -0.03 -0.04 3.23 2.87 2zhpA1 TRP 78 HD1 -0.15 0.02 -0.24 -0.04 7.22 6.82 2zhpA1 TRP 78 HE1 -0.05 0.38 0.07 -0.04 10.20 10.56 2zhpA1 TRP 78 HE3 -0.05 -0.01 -0.14 -0.04 7.59 7.34 2zhpA1 TRP 78 HZ2 0.22 0.09 -0.04 -0.04 7.44 7.67 2zhpA1 TRP 78 HZ3 -1.82 -0.04 -0.14 -0.04 7.13 5.09 2zhpA1 TRP 78 HH2 -0.01 -0.04 -0.11 -0.04 7.19 6.99 2zhpA1 SER 79 H -0.24 0.52 -0.28 -0.55 8.46 7.91 2zhpA1 SER 79 HA -0.25 0.11 0.43 -0.75 4.49 4.02 2zhpA1 SER 79 HB2 -0.23 0.12 0.13 -0.04 3.95 3.92 2zhpA1 SER 79 HB3 -0.20 -0.10 0.03 -0.04 3.93 3.62 2zhpA1 GLU 80 H -0.07 0.39 -0.49 -0.55 8.60 7.89 2zhpA1 GLU 80 HA -0.05 0.01 0.52 -0.75 4.29 4.01 2zhpA1 GLU 80 HB2 -0.02 0.22 0.10 -0.04 2.09 2.35 2zhpA1 GLU 80 HB3 -0.03 -0.10 0.08 -0.04 1.99 1.90 2zhpA1 GLU 80 HG2 -0.04 -0.10 0.03 -0.04 2.34 2.19 2zhpA1 GLU 80 HG3 -0.06 0.26 0.10 -0.04 2.34 2.61 2zhpA1 VAL 81 H -0.05 0.38 -0.32 -0.55 8.24 7.70 2zhpA1 VAL 81 HA -0.06 0.19 1.02 -0.75 4.13 4.53 2zhpA1 VAL 81 HB -0.12 -0.08 0.13 -0.04 2.12 2.01 2zhpA1 VAL 81 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 2zhpA1 VAL 81 HG23 -0.11 0.07 -0.05 -0.04 0.95 0.82 2zhpA1 VAL 82 H -0.08 0.38 0.02 -0.55 8.24 8.02 2zhpA1 VAL 82 HA -0.04 0.11 0.85 -0.75 4.13 4.29 2zhpA1 VAL 82 HB -0.09 0.03 -0.08 -0.04 2.12 1.94 2zhpA1 VAL 82 HG13 -0.01 0.04 -0.31 -0.04 0.97 0.65 2zhpA1 VAL 82 HG23 -0.21 -0.02 -0.25 -0.04 0.95 0.44 2zhpA1 SER 83 H -0.03 0.21 0.09 -0.55 8.46 8.18 2zhpA1 SER 83 HA -0.03 0.06 0.38 -0.75 4.49 4.15 2zhpA1 SER 83 HB2 -0.03 0.04 0.12 -0.04 3.95 4.03 2zhpA1 SER 83 HB3 -0.03 0.24 0.19 -0.04 3.93 4.29 2zhpA1 THR 84 H -0.00 0.13 0.19 -0.55 8.28 8.05 2zhpA1 THR 84 HA 0.06 0.38 0.93 -0.75 4.39 5.01 2zhpA1 THR 84 HB 0.06 -0.06 0.18 -0.04 4.32 4.46 2zhpA1 THR 84 HG23 -0.04 0.05 -0.04 -0.04 1.22 1.15 2zhpA1 ASN 85 H 0.03 0.10 -0.25 -0.55 8.53 7.85 2zhpA1 ASN 85 HA 0.06 0.11 0.72 -0.75 4.76 4.90 2zhpA1 ASN 85 HB2 0.02 0.01 0.06 -0.04 2.88 2.92 2zhpA1 ASN 85 HB3 0.01 0.06 0.18 -0.04 2.79 2.99 2zhpA1 ASN 85 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 2zhpA1 ASN 85 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 2zhpA1 PHE 86 H 0.22 0.39 -0.15 -0.55 8.34 8.24 2zhpA1 PHE 86 HA -0.00 0.15 0.16 -0.75 4.62 4.17 2zhpA1 PHE 86 HB2 0.03 0.20 -0.25 -0.04 3.15 3.09 2zhpA1 PHE 86 HB3 0.02 -0.07 -0.05 -0.04 3.06 2.92 2zhpA1 PHE 86 HD2 0.02 -0.02 -0.47 -0.04 7.28 6.77 2zhpA1 PHE 86 HE2 0.01 -0.02 -0.17 -0.04 7.38 7.16 2zhpA1 PHE 86 HZ -0.00 0.02 -0.15 -0.04 7.32 7.15 2zhpA1 ARG 87 H 0.15 0.05 -0.22 -0.55 8.46 7.89 2zhpA1 ARG 87 HA 0.10 0.11 0.32 -0.75 4.34 4.12 2zhpA1 ARG 87 HB2 0.06 -0.01 -0.02 -0.04 1.90 1.89 2zhpA1 ARG 87 HB3 0.06 0.01 0.08 -0.04 1.80 1.90 2zhpA1 ARG 87 HG2 0.17 0.04 -0.05 -0.04 1.67 1.79 2zhpA1 ARG 87 HG3 0.14 -0.05 0.01 -0.04 1.67 1.73 2zhpA1 ARG 87 HD2 0.06 -0.01 -0.00 -0.04 3.22 3.23 2zhpA1 ARG 87 HD3 0.06 0.01 0.00 -0.04 3.22 3.25 2zhpA1 ASP 88 H -0.01 0.35 -0.74 -0.55 8.40 7.46 2zhpA1 ASP 88 HA -0.03 0.05 0.70 -0.75 4.63 4.60 2zhpA1 ASP 88 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.63 2zhpA1 ASP 88 HB3 -0.03 0.25 0.20 -0.04 2.70 3.07 2zhpA1 ALA 89 H -0.07 0.19 -0.02 -0.55 8.40 7.96 2zhpA1 ALA 89 HA -0.20 0.30 0.57 -0.75 4.34 4.26 2zhpA1 ALA 89 HB3 -0.11 0.00 0.06 -0.04 1.41 1.32 2zhpA1 SER 90 H -0.08 0.05 -0.61 -0.55 8.46 7.28 2zhpA1 SER 90 HA -0.06 0.07 0.41 -0.75 4.49 4.15 2zhpA1 SER 90 HB2 -0.05 -0.02 0.09 -0.04 3.95 3.93 2zhpA1 SER 90 HB3 -0.05 -0.07 0.03 -0.04 3.93 3.81 2zhpA1 GLY 91 H -0.12 0.31 -0.35 -0.55 8.43 7.73 2zhpA1 GLY 91 HA2 -0.13 0.08 0.39 -0.51 4.01 3.85 2zhpA1 GLY 91 HA3 -0.10 -0.01 0.29 -0.51 4.01 3.68 2zhpA1 PRO 92 HA -0.26 0.24 0.41 -0.51 4.44 4.32 2zhpA1 PRO 92 HB2 -0.27 0.04 0.01 -0.04 2.28 2.03 2zhpA1 PRO 92 HB3 -0.71 -0.16 -0.01 -0.04 2.02 1.11 2zhpA1 PRO 92 HG2 -0.08 0.03 0.09 -0.04 2.03 2.02 2zhpA1 PRO 92 HG3 -0.27 -0.02 0.08 -0.04 2.03 1.78 2zhpA1 PRO 92 HD2 -0.13 0.07 0.20 -0.04 3.68 3.78 2zhpA1 PRO 92 HD3 -0.23 0.06 0.15 -0.04 3.65 3.59 2zhpA1 ALA 93 H -0.12 0.47 0.37 -0.55 8.40 8.57 2zhpA1 ALA 93 HA -0.01 0.10 0.54 -0.75 4.34 4.22 2zhpA1 ALA 93 HB3 -0.09 0.00 -0.26 -0.04 1.41 1.02 2zhpA1 MET 94 H 0.12 0.69 0.30 -0.55 8.47 9.04 2zhpA1 MET 94 HA 0.39 0.15 0.97 -0.75 4.52 5.27 2zhpA1 MET 94 HB2 0.31 0.06 0.16 -0.04 2.15 2.64 2zhpA1 MET 94 HB3 0.14 -0.07 -0.15 -0.04 2.03 1.92 2zhpA1 MET 94 HG2 -0.03 0.06 -0.11 -0.04 2.63 2.50 2zhpA1 MET 94 HG3 0.04 0.16 -0.13 -0.04 2.56 2.60 2zhpA1 MET 94 HE3 -0.33 0.04 -0.35 -0.04 2.10 1.42 2zhpA1 THR 95 H 0.14 0.49 0.34 -0.55 8.28 8.70 2zhpA1 THR 95 HA 0.01 0.09 0.75 -0.75 4.39 4.48 2zhpA1 THR 95 HB -0.11 -0.07 0.23 -0.04 4.32 4.34 2zhpA1 THR 95 HG23 -0.66 0.01 0.01 -0.04 1.22 0.54 2zhpA1 GLU 96 H 0.01 0.05 0.19 -0.55 8.60 8.30 2zhpA1 GLU 96 HA 0.08 0.14 0.71 -0.75 4.29 4.47 2zhpA1 GLU 96 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.11 2zhpA1 GLU 96 HB3 -0.04 0.01 0.17 -0.04 1.99 2.09 2zhpA1 GLU 96 HG2 0.08 0.05 0.01 -0.04 2.34 2.44 2zhpA1 GLU 96 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 2zhpA1 ILE 97 H -0.34 0.07 0.15 -0.55 8.25 7.58 2zhpA1 ILE 97 HA -0.03 0.25 0.70 -0.75 4.18 4.34 2zhpA1 ILE 97 HB -0.24 -0.05 0.12 -0.04 1.89 1.68 2zhpA1 ILE 97 HG12 -0.01 0.02 -0.17 -0.04 1.49 1.29 2zhpA1 ILE 97 HG13 -0.93 0.01 -0.04 -0.04 1.21 0.21 2zhpA1 ILE 97 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2zhpA1 ILE 97 HD13 -0.24 -0.01 -0.09 -0.04 0.88 0.49 2zhpA1 GLY 98 H -0.02 0.73 0.47 -0.55 8.43 9.06 2zhpA1 GLY 98 HA2 -0.06 0.17 0.85 -0.51 4.01 4.47 2zhpA1 GLY 98 HA3 -0.05 0.03 0.32 -0.51 4.01 3.80 2zhpA1 GLU 99 H -0.09 0.21 0.08 -0.55 8.60 8.25 2zhpA1 GLU 99 HA -0.14 0.15 1.01 -0.75 4.29 4.55 2zhpA1 GLU 99 HB2 -0.09 -0.01 0.17 -0.04 2.09 2.13 2zhpA1 GLU 99 HB3 -0.10 0.06 0.02 -0.04 1.99 1.93 2zhpA1 GLU 99 HG2 -0.07 0.04 -0.24 -0.04 2.34 2.02 2zhpA1 GLU 99 HG3 -0.06 -0.01 -0.10 -0.04 2.34 2.13 2zhpA1 GLN 100 H -0.39 0.57 0.13 -0.55 8.47 8.23 2zhpA1 GLN 100 HA -0.51 0.18 0.75 -0.75 4.36 4.03 2zhpA1 GLN 100 HB2 -2.08 -0.03 0.01 -0.04 2.15 0.01 2zhpA1 GLN 100 HB3 -2.33 0.00 0.10 -0.04 2.02 -0.26 2zhpA1 GLN 100 HG2 -0.32 -0.01 -0.16 -0.04 2.40 1.87 2zhpA1 GLN 100 HG3 -0.17 0.01 -0.08 -0.04 2.39 2.11 2zhpA1 GLN 100 HE21 0.09 0.01 -0.07 -0.04 6.97 6.96 2zhpA1 GLN 100 HE22 0.20 0.01 -0.10 -0.04 7.69 7.76 2zhpA1 PRO 101 HA -0.10 0.10 0.38 -0.51 4.44 4.32 2zhpA1 PRO 101 HB2 0.25 0.01 0.06 -0.04 2.28 2.57 2zhpA1 PRO 101 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 2zhpA1 PRO 101 HG2 0.12 0.05 0.09 -0.04 2.03 2.25 2zhpA1 PRO 101 HG3 -0.05 0.07 0.09 -0.04 2.03 2.10 2zhpA1 PRO 101 HD2 -1.07 0.07 0.18 -0.04 3.68 2.83 2zhpA1 PRO 101 HD3 -0.45 0.15 0.25 -0.04 3.65 3.56 2zhpA1 TRP 102 H -0.50 0.06 -0.24 -0.55 7.97 6.74 2zhpA1 TRP 102 HA 0.08 0.15 0.51 -0.75 4.62 4.61 2zhpA1 TRP 102 HB2 0.15 0.02 0.08 -0.04 3.23 3.43 2zhpA1 TRP 102 HB3 0.03 -0.01 0.02 -0.04 3.23 3.23 2zhpA1 TRP 102 HD1 0.17 0.00 -0.28 -0.04 7.22 7.07 2zhpA1 TRP 102 HE1 0.39 -0.00 -0.16 -0.04 10.20 10.39 2zhpA1 TRP 102 HE3 0.02 -0.01 0.01 -0.04 7.59 7.56 2zhpA1 TRP 102 HZ2 0.23 0.02 -0.07 -0.04 7.44 7.58 2zhpA1 TRP 102 HZ3 0.03 0.02 0.02 -0.04 7.13 7.16 2zhpA1 TRP 102 HH2 0.09 0.02 -0.01 -0.04 7.19 7.25 2zhpA1 GLY 103 H -0.38 0.38 -0.46 -0.55 8.43 7.43 2zhpA1 GLY 103 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 2zhpA1 GLY 103 HA3 0.11 0.21 0.78 -0.51 4.01 4.59 2zhpA1 ARG 104 H -0.01 0.15 0.24 -0.55 8.46 8.29 2zhpA1 ARG 104 HA -0.09 0.25 0.85 -0.75 4.34 4.60 2zhpA1 ARG 104 HB2 -0.03 0.01 0.19 -0.04 1.90 2.03 2zhpA1 ARG 104 HB3 -0.01 -0.09 0.27 -0.04 1.80 1.93 2zhpA1 ARG 104 HG2 -0.02 -0.09 -0.06 -0.04 1.67 1.46 2zhpA1 ARG 104 HG3 -0.05 0.15 0.06 -0.04 1.67 1.80 2zhpA1 ARG 104 HD2 -0.03 0.03 0.02 -0.04 3.22 3.19 2zhpA1 ARG 104 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 2zhpA1 GLU 105 H -0.04 0.58 0.47 -0.55 8.60 9.06 2zhpA1 GLU 105 HA -0.03 0.13 0.87 -0.75 4.29 4.50 2zhpA1 GLU 105 HB2 -0.01 0.14 -0.01 -0.04 2.09 2.16 2zhpA1 GLU 105 HB3 0.04 -0.04 -0.36 -0.04 1.99 1.59 2zhpA1 GLU 105 HG2 0.04 0.01 -0.15 -0.04 2.34 2.21 2zhpA1 GLU 105 HG3 0.11 -0.05 -0.24 -0.04 2.34 2.13 2zhpA1 PHE 106 H -0.25 0.52 0.40 -0.55 8.34 8.45 2zhpA1 PHE 106 HA -0.02 0.25 0.65 -0.75 4.62 4.75 2zhpA1 PHE 106 HB2 0.12 0.14 -0.06 -0.04 3.15 3.30 2zhpA1 PHE 106 HB3 -0.10 -0.08 -0.15 -0.04 3.06 2.68 2zhpA1 PHE 106 HD2 0.13 0.00 -0.25 -0.04 7.28 7.12 2zhpA1 PHE 106 HE2 0.14 0.01 -0.14 -0.04 7.38 7.35 2zhpA1 PHE 106 HZ -0.34 0.02 -0.20 -0.04 7.32 6.76 2zhpA1 ALA 107 H 0.17 0.18 0.20 -0.55 8.40 8.40 2zhpA1 ALA 107 HA -0.15 0.28 1.14 -0.75 4.34 4.86 2zhpA1 ALA 107 HB3 -0.59 -0.01 -0.10 -0.04 1.41 0.67 2zhpA1 LEU 108 H 0.15 0.70 0.31 -0.55 8.37 8.99 2zhpA1 LEU 108 HA 0.31 0.25 1.15 -0.75 4.35 5.30 2zhpA1 LEU 108 HB2 0.42 -0.03 -0.16 -0.04 1.64 1.84 2zhpA1 LEU 108 HB3 0.41 -0.04 0.08 -0.04 1.64 2.05 2zhpA1 LEU 108 HG 0.06 0.18 -0.15 -0.04 1.64 1.70 2zhpA1 LEU 108 HD13 -0.27 -0.01 -0.16 -0.04 0.93 0.45 2zhpA1 LEU 108 HD23 -0.05 -0.04 -0.44 -0.04 0.89 0.31 2zhpA1 ARG 109 H 0.18 0.74 0.36 -0.55 8.46 9.19 2zhpA1 ARG 109 HA 0.06 0.37 0.95 -0.75 4.34 4.96 2zhpA1 ARG 109 HB2 -0.12 -0.07 0.02 -0.04 1.90 1.69 2zhpA1 ARG 109 HB3 -0.29 -0.05 0.20 -0.04 1.80 1.62 2zhpA1 ARG 109 HG2 -0.16 0.10 -0.21 -0.04 1.67 1.36 2zhpA1 ARG 109 HG3 -0.07 0.13 -0.17 -0.04 1.67 1.52 2zhpA1 ARG 109 HD2 -0.17 -0.01 -0.06 -0.04 3.22 2.94 2zhpA1 ARG 109 HD3 -0.32 -0.06 -0.05 -0.04 3.22 2.75 2zhpA1 ASP 110 H -0.01 0.45 0.17 -0.55 8.40 8.46 2zhpA1 ASP 110 HA -0.73 0.20 0.61 -0.75 4.63 3.96 2zhpA1 ASP 110 HB2 -0.53 0.03 0.14 -0.04 2.71 2.31 2zhpA1 ASP 110 HB3 0.08 0.07 0.00 -0.04 2.70 2.81 2zhpA1 PRO 111 HA -0.29 0.19 0.45 -0.51 4.44 4.29 2zhpA1 PRO 111 HB2 -0.21 -0.07 -0.04 -0.04 2.28 1.92 2zhpA1 PRO 111 HB3 -0.21 0.06 0.07 -0.04 2.02 1.91 2zhpA1 PRO 111 HG2 -0.41 0.05 0.07 -0.04 2.03 1.70 2zhpA1 PRO 111 HG3 -0.58 0.11 0.10 -0.04 2.03 1.62 2zhpA1 PRO 111 HD2 -0.82 0.04 0.20 -0.04 3.68 3.05 2zhpA1 PRO 111 HD3 -2.56 0.18 0.19 -0.04 3.65 1.42 2zhpA1 ALA 112 H -0.13 0.05 -0.25 -0.55 8.40 7.53 2zhpA1 ALA 112 HA -0.06 0.08 0.55 -0.75 4.34 4.15 2zhpA1 ALA 112 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.45 2zhpA1 GLY 113 H -0.10 0.24 -0.43 -0.55 8.43 7.60 2zhpA1 GLY 113 HA2 -0.08 0.11 0.16 -0.51 4.01 3.70 2zhpA1 GLY 113 HA3 -0.04 0.16 0.72 -0.51 4.01 4.33 2zhpA1 ASN 114 H 0.01 -0.14 -0.09 -0.55 8.53 7.76 2zhpA1 ASN 114 HA 0.03 0.39 0.57 -0.75 4.76 5.00 2zhpA1 ASN 114 HB2 0.12 -0.14 0.02 -0.04 2.88 2.84 2zhpA1 ASN 114 HB3 0.05 0.06 -0.06 -0.04 2.79 2.79 2zhpA1 ASN 114 HD21 0.01 0.51 0.11 -0.04 7.03 7.61 2zhpA1 ASN 114 HD22 0.08 -0.17 0.02 -0.04 7.74 7.63 2zhpA1 CYS 115 H 0.06 0.66 0.38 -0.55 8.50 9.05 2zhpA1 CYS 115 HA 0.09 0.27 1.05 -0.75 4.58 5.24 2zhpA1 CYS 115 HB2 0.11 0.11 0.00 -0.04 2.97 3.15 2zhpA1 CYS 115 HB3 0.10 -0.07 0.16 -0.04 2.97 3.11 2zhpA1 VAL 116 H 0.12 0.78 0.31 -0.55 8.24 8.90 2zhpA1 VAL 116 HA -0.16 0.18 1.02 -0.75 4.13 4.41 2zhpA1 VAL 116 HB 0.43 0.00 0.07 -0.04 2.12 2.59 2zhpA1 VAL 116 HG13 -0.45 -0.00 -0.25 -0.04 0.97 0.23 2zhpA1 VAL 116 HG23 0.15 -0.01 -0.21 -0.04 0.95 0.84 2zhpA1 HIS 117 H -0.63 0.69 0.44 -0.55 8.41 8.37 2zhpA1 HIS 117 HA -0.40 0.17 0.98 -0.75 4.63 4.63 2zhpA1 HIS 117 HB2 -2.58 -0.03 0.22 -0.04 3.26 0.83 2zhpA1 HIS 117 HB3 -0.85 0.00 -0.03 -0.04 3.20 2.27 2zhpA1 HIS 117 HD2 -0.90 0.13 -0.13 -0.04 6.97 6.03 2zhpA1 HIS 117 HE1 0.07 -0.01 -0.11 -0.04 7.75 7.66 2zhpA1 PHE 118 H -0.33 0.75 0.39 -0.55 8.34 8.61 2zhpA1 PHE 118 HA -0.27 0.31 0.97 -0.75 4.62 4.88 2zhpA1 PHE 118 HB2 -1.40 -0.05 0.13 -0.04 3.15 1.78 2zhpA1 PHE 118 HB3 -0.39 -0.03 -0.05 -0.04 3.06 2.54 2zhpA1 PHE 118 HD2 -0.10 0.02 -0.15 -0.04 7.28 7.01 2zhpA1 PHE 118 HE2 0.47 0.02 -0.14 -0.04 7.38 7.70 2zhpA1 PHE 118 HZ 0.74 -0.01 -0.15 -0.04 7.32 7.86 2zhpA1 VAL 119 H -0.44 0.72 0.38 -0.55 8.24 8.34 2zhpA1 VAL 119 HA -0.18 0.23 1.09 -0.75 4.13 4.51 2zhpA1 VAL 119 HB -1.80 -0.06 0.01 -0.04 2.12 0.23 2zhpA1 VAL 119 HG13 -0.01 0.06 -0.16 -0.04 0.97 0.82 2zhpA1 VAL 119 HG23 -0.07 -0.01 -0.28 -0.04 0.95 0.55 2zhpA1 ALA 120 H -0.05 0.68 0.37 -0.55 8.40 8.85 2zhpA1 ALA 120 HA 0.03 0.11 0.72 -0.75 4.34 4.45 2zhpA1 ALA 120 HB3 0.04 -0.03 0.20 -0.04 1.41 1.57 2zhpA1 GLU 121 H 0.16 0.51 0.32 -0.55 8.60 9.05 2zhpA1 GLU 121 HA 0.48 0.15 0.36 -0.75 4.29 4.52 2zhpA1 GLU 121 HB2 0.17 -0.00 0.06 -0.04 2.09 2.27 2zhpA1 GLU 121 HB3 0.14 0.00 0.08 -0.04 1.99 2.17 2zhpA1 GLU 121 HG2 0.21 0.05 0.01 -0.04 2.34 2.58 2zhpA1 GLU 121 HG3 0.36 -0.03 -0.11 -0.04 2.34 2.52