============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 1 1.000 29.465 16.110 5.195 -99.200 -91.000 PHE 2 1.000 35.007 14.231 4.912 -99.200 -91.000 TYR 8 0.840 36.086 15.337 27.680 -99.200 -91.000 TRP 12 1.040 32.389 18.910 29.019 -99.200 -91.000 TRP6 12 1.020 33.370 20.131 27.248 -99.200 -91.000 HIS 31 0.900 21.418 22.195 26.216 -99.200 -91.000 TRP 49 1.040 22.826 6.579 18.153 -99.200 -91.000 TRP6 49 1.020 20.863 5.435 18.809 -99.200 -91.000 HIS 50 0.900 29.800 5.792 20.979 -99.200 -91.000 PHE 53 1.000 30.677 19.579 22.449 -99.200 -91.000 TYR 58 0.840 33.715 23.197 11.273 -99.200 -91.000 TYR 71 0.840 47.452 11.268 30.534 -99.200 -91.000 TRP 76 1.040 52.692 18.884 25.981 -99.200 -91.000 TRP6 76 1.020 54.461 18.575 27.516 -99.200 -91.000 TYR 83 0.840 50.497 17.792 17.618 -99.200 -91.000 PHE 92 1.000 57.013 7.335 38.881 -99.200 -91.000 HIS 93 0.900 52.825 11.837 33.759 -99.200 -91.000 TYR 94 0.840 58.501 6.497 32.014 -99.200 -91.000 PHE 114 1.000 47.142 23.572 30.697 -99.200 -91.000 PHE 115 1.000 49.086 15.700 28.094 -99.200 -91.000 HIS 124 0.900 44.530 21.739 23.427 -99.200 -91.000 TYR 126 0.840 46.448 25.841 16.064 -99.200 -91.000 PHE 140 1.000 62.664 13.773 25.768 -99.200 -91.000 TYR 147 0.840 66.863 14.532 29.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zh1A1 PHE 36 HA -0.43 -0.08 0.15 -0.75 4.62 3.50 1zh1A1 PHE 36 HB2 -0.08 -0.01 0.08 -0.04 3.15 3.10 1zh1A1 PHE 36 HB3 -0.06 0.03 0.14 -0.04 3.06 3.14 1zh1A1 PHE 36 HD2 -0.00 -0.04 0.09 -0.04 7.28 7.29 1zh1A1 PHE 36 HE2 0.07 -0.03 0.00 -0.04 7.38 7.38 1zh1A1 PHE 36 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1zh1A1 PHE 37 H 0.35 0.19 0.08 -0.55 8.34 8.41 1zh1A1 PHE 37 HA 0.08 0.11 0.63 -0.75 4.62 4.69 1zh1A1 PHE 37 HB2 0.12 0.06 -0.05 -0.04 3.15 3.24 1zh1A1 PHE 37 HB3 0.07 -0.09 0.14 -0.04 3.06 3.13 1zh1A1 PHE 37 HD2 0.20 0.12 0.06 -0.04 7.28 7.62 1zh1A1 PHE 37 HE2 0.07 -0.01 0.00 -0.04 7.38 7.40 1zh1A1 PHE 37 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1zh1A1 SER 38 H 0.22 0.07 0.11 -0.55 8.46 8.31 1zh1A1 SER 38 HA 0.09 0.10 0.50 -0.75 4.49 4.42 1zh1A1 SER 38 HB2 0.08 -0.01 0.05 -0.04 3.95 4.03 1zh1A1 SER 38 HB3 0.06 0.02 0.09 -0.04 3.93 4.06 1zh1A1 CYS 39 H 0.06 0.10 0.14 -0.55 8.50 8.25 1zh1A1 CYS 39 HA 0.03 -0.05 0.49 -0.75 4.58 4.30 1zh1A1 CYS 39 HB2 0.05 0.05 0.08 -0.04 2.97 3.11 1zh1A1 CYS 39 HB3 0.04 0.03 0.05 -0.04 2.97 3.05 1zh1A1 GLN 40 H 0.01 0.01 0.19 -0.55 8.47 8.12 1zh1A1 GLN 40 HA 0.01 0.13 0.56 -0.75 4.36 4.30 1zh1A1 GLN 40 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 1zh1A1 GLN 40 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.95 1zh1A1 GLN 40 HG2 0.01 0.17 -0.27 -0.04 2.40 2.28 1zh1A1 GLN 40 HG3 0.00 -0.00 0.04 -0.04 2.39 2.39 1zh1A1 GLN 40 HE21 0.04 0.48 -0.15 -0.04 6.97 7.30 1zh1A1 GLN 40 HE22 0.04 0.02 -0.02 -0.04 7.69 7.70 1zh1A1 ARG 41 H -0.00 0.17 0.14 -0.55 8.46 8.22 1zh1A1 ARG 41 HA -0.04 -0.01 0.42 -0.75 4.34 3.96 1zh1A1 ARG 41 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.92 1zh1A1 ARG 41 HB3 -0.01 0.06 0.25 -0.04 1.80 2.06 1zh1A1 ARG 41 HG2 -0.01 0.08 -0.14 -0.04 1.67 1.56 1zh1A1 ARG 41 HG3 -0.01 0.15 -0.25 -0.04 1.67 1.51 1zh1A1 ARG 41 HD2 -0.10 -0.05 -0.02 -0.04 3.22 3.01 1zh1A1 ARG 41 HD3 -0.04 -0.05 -0.00 -0.04 3.22 3.08 1zh1A1 GLY 42 H 0.00 0.06 0.08 -0.55 8.43 8.02 1zh1A1 GLY 42 HA2 0.11 0.07 0.18 -0.51 4.01 3.85 1zh1A1 GLY 42 HA3 0.10 -0.07 -0.07 -0.51 4.01 3.46 1zh1A1 TYR 43 H 0.35 0.51 0.06 -0.55 8.29 8.66 1zh1A1 TYR 43 HA 0.06 0.15 0.71 -0.75 4.56 4.73 1zh1A1 TYR 43 HB2 0.06 0.11 0.03 -0.04 3.06 3.21 1zh1A1 TYR 43 HB3 0.24 0.09 0.15 -0.04 2.98 3.42 1zh1A1 TYR 43 HD2 0.00 0.01 -0.15 -0.04 7.15 6.97 1zh1A1 TYR 43 HE2 -0.71 0.03 -0.23 -0.04 6.85 5.90 1zh1A1 LYS 44 H -0.58 0.25 0.06 -0.55 8.42 7.59 1zh1A1 LYS 44 HA -0.14 0.15 0.71 -0.75 4.32 4.28 1zh1A1 LYS 44 HB2 0.00 0.04 -0.21 -0.04 1.87 1.66 1zh1A1 LYS 44 HB3 -0.09 -0.06 0.07 -0.04 1.79 1.67 1zh1A1 LYS 44 HG2 -0.05 -0.08 -0.19 -0.04 1.46 1.10 1zh1A1 LYS 44 HG3 0.03 0.12 0.10 -0.04 1.46 1.67 1zh1A1 LYS 44 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 1zh1A1 LYS 44 HD3 0.06 0.24 -0.05 -0.04 1.68 1.88 1zh1A1 LYS 44 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1zh1A1 LYS 44 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 1zh1A1 GLY 45 H -0.23 0.38 0.13 -0.55 8.43 8.17 1zh1A1 GLY 45 HA2 -0.12 0.04 0.35 -0.51 4.01 3.77 1zh1A1 GLY 45 HA3 -0.29 0.04 0.43 -0.51 4.01 3.68 1zh1A1 VAL 46 H 0.01 0.10 0.14 -0.55 8.24 7.95 1zh1A1 VAL 46 HA 0.13 0.21 0.52 -0.75 4.13 4.24 1zh1A1 VAL 46 HB 0.03 0.15 0.14 -0.04 2.12 2.39 1zh1A1 VAL 46 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 1zh1A1 VAL 46 HG23 0.04 -0.02 0.07 -0.04 0.95 0.99 1zh1A1 TRP 47 H 0.29 0.47 0.34 -0.55 7.97 8.51 1zh1A1 TRP 47 HA 0.05 0.19 0.85 -0.75 4.62 4.96 1zh1A1 TRP 47 HB2 -0.00 -0.06 -0.13 -0.04 3.23 2.99 1zh1A1 TRP 47 HB3 -0.03 0.05 -0.18 -0.04 3.23 3.04 1zh1A1 TRP 47 HD1 0.05 0.12 -0.12 -0.04 7.22 7.23 1zh1A1 TRP 47 HE1 0.13 -0.02 -0.16 -0.04 10.20 10.12 1zh1A1 TRP 47 HE3 -0.09 -0.02 -0.59 -0.04 7.59 6.85 1zh1A1 TRP 47 HZ2 0.12 -0.00 -0.15 -0.04 7.44 7.36 1zh1A1 TRP 47 HZ3 -0.12 0.17 -0.33 -0.04 7.13 6.81 1zh1A1 TRP 47 HH2 -0.06 0.01 -0.17 -0.04 7.19 6.92 1zh1A1 ARG 48 H 0.15 0.96 0.30 -0.55 8.46 9.32 1zh1A1 ARG 48 HA 0.08 0.03 0.79 -0.75 4.34 4.49 1zh1A1 ARG 48 HB2 0.01 0.04 -0.03 -0.04 1.90 1.88 1zh1A1 ARG 48 HB3 0.03 -0.00 0.12 -0.04 1.80 1.90 1zh1A1 ARG 48 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.53 1zh1A1 ARG 48 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 1zh1A1 ARG 48 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.15 1zh1A1 ARG 48 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1zh1A1 GLY 49 H 0.06 0.05 0.08 -0.55 8.43 8.06 1zh1A1 GLY 49 HA2 0.03 -0.07 0.39 -0.51 4.01 3.84 1zh1A1 GLY 49 HA3 0.04 0.19 0.45 -0.51 4.01 4.17 1zh1A1 ASP 50 H 0.01 0.05 0.13 -0.55 8.40 8.05 1zh1A1 ASP 50 HA -0.01 0.21 0.72 -0.75 4.63 4.79 1zh1A1 ASP 50 HB2 -0.00 -0.05 0.13 -0.04 2.71 2.75 1zh1A1 ASP 50 HB3 -0.01 0.14 0.27 -0.04 2.70 3.06 1zh1A1 GLY 51 H -0.05 0.56 0.38 -0.55 8.43 8.78 1zh1A1 GLY 51 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.81 1zh1A1 GLY 51 HA3 -0.05 0.17 0.81 -0.51 4.01 4.43 1zh1A1 ILE 52 H -0.05 0.18 0.21 -0.55 8.25 8.04 1zh1A1 ILE 52 HA -0.14 0.22 1.19 -0.75 4.18 4.70 1zh1A1 ILE 52 HB -0.02 -0.03 0.16 -0.04 1.89 1.96 1zh1A1 ILE 52 HG12 0.22 0.04 -0.06 -0.04 1.49 1.65 1zh1A1 ILE 52 HG13 0.04 -0.10 -0.10 -0.04 1.21 1.01 1zh1A1 ILE 52 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.61 1zh1A1 ILE 52 HD13 0.11 0.00 -0.02 -0.04 0.88 0.93 1zh1A1 MET 53 H -0.32 0.84 0.41 -0.55 8.47 8.85 1zh1A1 MET 53 HA -0.16 0.24 1.05 -0.75 4.52 4.90 1zh1A1 MET 53 HB2 -0.83 -0.05 0.13 -0.04 2.15 1.36 1zh1A1 MET 53 HB3 -0.72 0.06 -0.02 -0.04 2.03 1.31 1zh1A1 MET 53 HG2 -0.67 -0.04 -0.16 -0.04 2.63 1.72 1zh1A1 MET 53 HG3 -1.46 0.02 -0.16 -0.04 2.56 0.92 1zh1A1 MET 53 HE3 -0.09 0.08 -0.24 -0.04 2.10 1.81 1zh1A1 GLN 54 H 0.10 0.95 0.51 -0.55 8.47 9.48 1zh1A1 GLN 54 HA 0.10 0.23 1.09 -0.75 4.36 5.03 1zh1A1 GLN 54 HB2 0.02 -0.02 -0.05 -0.04 2.15 2.06 1zh1A1 GLN 54 HB3 0.06 -0.02 0.07 -0.04 2.02 2.09 1zh1A1 GLN 54 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 1zh1A1 GLN 54 HG3 0.02 0.03 0.09 -0.04 2.39 2.48 1zh1A1 GLN 54 HE21 -0.03 -0.05 -0.09 -0.04 6.97 6.76 1zh1A1 GLN 54 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.52 1zh1A1 THR 55 H -0.02 0.47 0.38 -0.55 8.28 8.56 1zh1A1 THR 55 HA 0.03 0.20 0.40 -0.75 4.39 4.27 1zh1A1 THR 55 HB -0.43 0.03 -0.28 -0.04 4.32 3.59 1zh1A1 THR 55 HG23 -0.73 -0.00 -0.29 -0.04 1.22 0.16 1zh1A1 THR 56 H -0.05 0.19 0.07 -0.55 8.28 7.94 1zh1A1 THR 56 HA -0.16 0.22 1.05 -0.75 4.39 4.75 1zh1A1 THR 56 HB -0.40 -0.08 0.04 -0.04 4.32 3.84 1zh1A1 THR 56 HG23 -0.33 0.04 -0.25 -0.04 1.22 0.63 1zh1A1 CYS 57 H -0.16 0.70 0.22 -0.55 8.50 8.72 1zh1A1 CYS 57 HA -0.10 0.20 0.68 -0.75 4.58 4.61 1zh1A1 CYS 57 HB2 -0.09 0.08 0.08 -0.04 2.97 3.00 1zh1A1 CYS 57 HB3 -0.10 -0.10 0.12 -0.04 2.97 2.86 1zh1A1 PRO 58 HA 0.00 0.11 0.39 -0.51 4.44 4.43 1zh1A1 PRO 58 HB2 0.09 0.35 -0.00 -0.04 2.28 2.68 1zh1A1 PRO 58 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1zh1A1 PRO 58 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1zh1A1 PRO 58 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1zh1A1 PRO 58 HD2 -0.02 -0.23 0.31 -0.04 3.68 3.70 1zh1A1 PRO 58 HD3 -0.04 0.26 0.26 -0.04 3.65 4.08 1zh1A1 CYS 59 H -0.05 -0.07 -0.50 -0.55 8.50 7.33 1zh1A1 CYS 59 HA 0.02 0.25 0.47 -0.75 4.58 4.57 1zh1A1 CYS 59 HB2 -0.01 0.12 0.09 -0.04 2.97 3.14 1zh1A1 CYS 59 HB3 0.02 -0.05 -0.07 -0.04 2.97 2.83 1zh1A1 GLY 60 H -0.34 0.57 -0.44 -0.55 8.43 7.66 1zh1A1 GLY 60 HA2 -0.59 0.04 0.24 -0.51 4.01 3.19 1zh1A1 GLY 60 HA3 -0.80 0.16 0.67 -0.51 4.01 3.54 1zh1A1 ALA 61 H -0.19 -0.04 -0.27 -0.55 8.40 7.35 1zh1A1 ALA 61 HA -0.11 0.11 0.52 -0.75 4.34 4.11 1zh1A1 ALA 61 HB3 -0.07 -0.00 0.02 -0.04 1.41 1.32 1zh1A1 GLN 62 H -0.08 0.12 0.27 -0.55 8.47 8.24 1zh1A1 GLN 62 HA -0.10 0.21 0.95 -0.75 4.36 4.67 1zh1A1 GLN 62 HB2 -0.05 -0.07 0.21 -0.04 2.15 2.19 1zh1A1 GLN 62 HB3 -0.04 0.05 0.06 -0.04 2.02 2.04 1zh1A1 GLN 62 HG2 -0.06 0.06 0.04 -0.04 2.40 2.40 1zh1A1 GLN 62 HG3 -0.08 0.03 0.01 -0.04 2.39 2.32 1zh1A1 GLN 62 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1zh1A1 GLN 62 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 1zh1A1 ILE 63 H -0.11 0.65 0.33 -0.55 8.25 8.56 1zh1A1 ILE 63 HA -0.05 0.28 1.14 -0.75 4.18 4.79 1zh1A1 ILE 63 HB -0.24 -0.03 -0.04 -0.04 1.89 1.55 1zh1A1 ILE 63 HG12 -0.06 -0.03 -0.15 -0.04 1.49 1.21 1zh1A1 ILE 63 HG13 -0.06 0.07 -0.11 -0.04 1.21 1.07 1zh1A1 ILE 63 HG23 0.01 0.02 -0.30 -0.04 0.93 0.62 1zh1A1 ILE 63 HD13 -0.10 -0.08 -0.46 -0.04 0.88 0.20 1zh1A1 THR 64 H -0.03 0.69 0.38 -0.55 8.28 8.77 1zh1A1 THR 64 HA 0.01 0.33 1.13 -0.75 4.39 5.11 1zh1A1 THR 64 HB -0.09 -0.04 0.17 -0.04 4.32 4.32 1zh1A1 THR 64 HG23 -0.44 0.01 -0.12 -0.04 1.22 0.62 1zh1A1 GLY 65 H -0.12 0.66 0.25 -0.55 8.43 8.67 1zh1A1 GLY 65 HA2 -0.14 0.42 0.98 -0.51 4.01 4.75 1zh1A1 GLY 65 HA3 -0.29 -0.01 0.20 -0.51 4.01 3.39 1zh1A1 HIS 66 H -0.12 0.63 0.26 -0.55 8.41 8.65 1zh1A1 HIS 66 HA -0.13 0.11 0.89 -0.75 4.63 4.74 1zh1A1 HIS 66 HB2 -0.06 -0.02 0.22 -0.04 3.26 3.36 1zh1A1 HIS 66 HB3 -0.07 -0.01 0.03 -0.04 3.20 3.12 1zh1A1 HIS 66 HD2 -0.04 0.05 -0.08 -0.04 6.97 6.86 1zh1A1 HIS 66 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.61 1zh1A1 VAL 67 H -0.12 0.74 0.40 -0.55 8.24 8.70 1zh1A1 VAL 67 HA -0.10 0.45 1.08 -0.75 4.13 4.80 1zh1A1 VAL 67 HB -0.16 -0.09 0.13 -0.04 2.12 1.95 1zh1A1 VAL 67 HG13 -0.00 -0.01 -0.41 -0.04 0.97 0.51 1zh1A1 VAL 67 HG23 -0.62 0.02 -0.26 -0.04 0.95 0.05 1zh1A1 LYS 68 H -0.01 0.70 0.27 -0.55 8.42 8.82 1zh1A1 LYS 68 HA -0.00 0.06 0.93 -0.75 4.32 4.55 1zh1A1 LYS 68 HB2 -0.01 0.01 -0.12 -0.04 1.87 1.71 1zh1A1 LYS 68 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 1zh1A1 LYS 68 HG2 0.00 0.01 -0.13 -0.04 1.46 1.29 1zh1A1 LYS 68 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1zh1A1 LYS 68 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1zh1A1 LYS 68 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 1zh1A1 LYS 68 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1zh1A1 LYS 68 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.87 1zh1A1 ASN 69 H 0.01 0.14 0.11 -0.55 8.53 8.24 1zh1A1 ASN 69 HA 0.02 0.02 0.33 -0.75 4.76 4.38 1zh1A1 ASN 69 HB2 0.02 0.17 0.15 -0.04 2.88 3.18 1zh1A1 ASN 69 HB3 0.02 0.01 0.20 -0.04 2.79 2.98 1zh1A1 ASN 69 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 1zh1A1 ASN 69 HD22 0.01 0.00 0.08 -0.04 7.74 7.79 1zh1A1 GLY 70 H 0.05 0.05 -0.38 -0.55 8.43 7.60 1zh1A1 GLY 70 HA2 0.13 0.28 0.31 -0.51 4.01 4.22 1zh1A1 GLY 70 HA3 0.08 0.12 0.58 -0.51 4.01 4.29 1zh1A1 SER 71 H 0.05 0.38 -0.48 -0.55 8.46 7.87 1zh1A1 SER 71 HA 0.12 0.19 0.85 -0.75 4.49 4.90 1zh1A1 SER 71 HB2 0.03 0.06 0.08 -0.04 3.95 4.07 1zh1A1 SER 71 HB3 0.04 0.02 -0.05 -0.04 3.93 3.90 1zh1A1 MET 72 H 0.10 0.24 0.13 -0.55 8.47 8.39 1zh1A1 MET 72 HA -0.11 0.28 0.91 -0.75 4.52 4.84 1zh1A1 MET 72 HB2 -0.48 -0.00 -0.20 -0.04 2.15 1.43 1zh1A1 MET 72 HB3 0.05 0.04 0.04 -0.04 2.03 2.11 1zh1A1 MET 72 HG2 -0.11 0.02 -0.58 -0.04 2.63 1.93 1zh1A1 MET 72 HG3 -0.39 -0.09 -0.38 -0.04 2.56 1.67 1zh1A1 MET 72 HE3 -2.16 0.01 -0.20 -0.04 2.10 -0.29 1zh1A1 ARG 73 H -0.02 0.66 0.28 -0.55 8.46 8.82 1zh1A1 ARG 73 HA 0.02 0.14 0.81 -0.75 4.34 4.55 1zh1A1 ARG 73 HB2 0.02 -0.00 0.07 -0.04 1.90 1.95 1zh1A1 ARG 73 HB3 0.07 -0.07 0.18 -0.04 1.80 1.94 1zh1A1 ARG 73 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.58 1zh1A1 ARG 73 HG3 0.04 0.07 -0.15 -0.04 1.67 1.59 1zh1A1 ARG 73 HD2 0.01 -0.02 0.04 -0.04 3.22 3.20 1zh1A1 ARG 73 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 1zh1A1 ILE 74 H 0.02 0.17 0.16 -0.55 8.25 8.05 1zh1A1 ILE 74 HA 0.01 0.29 0.95 -0.75 4.18 4.68 1zh1A1 ILE 74 HB 0.02 0.00 0.08 -0.04 1.89 1.95 1zh1A1 ILE 74 HG12 0.07 0.02 -0.30 -0.04 1.49 1.24 1zh1A1 ILE 74 HG13 0.10 -0.04 -0.59 -0.04 1.21 0.64 1zh1A1 ILE 74 HG23 0.02 -0.02 -0.33 -0.04 0.93 0.55 1zh1A1 ILE 74 HD13 0.19 0.00 -0.43 -0.04 0.88 0.60 1zh1A1 VAL 75 H -0.01 0.74 0.35 -0.55 8.24 8.77 1zh1A1 VAL 75 HA -0.03 0.15 0.93 -0.75 4.13 4.43 1zh1A1 VAL 75 HB -0.00 -0.03 0.20 -0.04 2.12 2.24 1zh1A1 VAL 75 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.85 1zh1A1 VAL 75 HG23 0.12 0.01 -0.16 -0.04 0.95 0.87 1zh1A1 GLY 76 H -0.08 0.31 0.18 -0.55 8.43 8.30 1zh1A1 GLY 76 HA2 -0.05 0.20 0.63 -0.51 4.01 4.28 1zh1A1 GLY 76 HA3 -0.06 0.01 0.37 -0.51 4.01 3.82 1zh1A1 PRO 77 HA -0.04 0.11 0.56 -0.51 4.44 4.56 1zh1A1 PRO 77 HB2 -0.00 -0.14 0.06 -0.04 2.28 2.16 1zh1A1 PRO 77 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 1zh1A1 PRO 77 HG2 -0.04 -0.01 0.13 -0.04 2.03 2.07 1zh1A1 PRO 77 HG3 -0.04 0.11 0.14 -0.04 2.03 2.20 1zh1A1 PRO 77 HD2 -0.04 -0.01 0.20 -0.04 3.68 3.79 1zh1A1 PRO 77 HD3 -0.05 0.45 0.35 -0.04 3.65 4.36 1zh1A1 ARG 78 H -0.01 0.19 0.21 -0.55 8.46 8.30 1zh1A1 ARG 78 HA -0.18 0.16 0.43 -0.75 4.34 3.99 1zh1A1 ARG 78 HB2 0.17 0.05 0.13 -0.04 1.90 2.21 1zh1A1 ARG 78 HB3 -0.01 -0.00 0.16 -0.04 1.80 1.91 1zh1A1 ARG 78 HG2 0.20 0.05 -0.51 -0.04 1.67 1.37 1zh1A1 ARG 78 HG3 0.26 0.02 -0.03 -0.04 1.67 1.88 1zh1A1 ARG 78 HD2 0.06 0.02 0.03 -0.04 3.22 3.29 1zh1A1 ARG 78 HD3 0.05 -0.08 0.05 -0.04 3.22 3.20 1zh1A1 THR 79 H 0.07 -0.10 -0.55 -0.55 8.28 7.15 1zh1A1 THR 79 HA 0.14 0.15 0.45 -0.75 4.39 4.38 1zh1A1 THR 79 HB 0.04 -0.09 0.05 -0.04 4.32 4.28 1zh1A1 THR 79 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.99 1zh1A1 CYS 80 H 0.10 0.39 -0.33 -0.55 8.50 8.12 1zh1A1 CYS 80 HA 0.09 0.20 0.93 -0.75 4.58 5.04 1zh1A1 CYS 80 HB2 0.00 0.00 -0.02 -0.04 2.97 2.91 1zh1A1 CYS 80 HB3 0.02 0.13 0.08 -0.04 2.97 3.15 1zh1A1 SER 81 H 0.12 0.16 0.15 -0.55 8.46 8.34 1zh1A1 SER 81 HA 0.31 0.14 0.35 -0.75 4.49 4.53 1zh1A1 SER 81 HB2 0.12 0.02 0.14 -0.04 3.95 4.18 1zh1A1 SER 81 HB3 0.14 0.01 -0.00 -0.04 3.93 4.04 1zh1A1 ASN 82 H 0.11 0.04 -0.18 -0.55 8.53 7.95 1zh1A1 ASN 82 HA 0.17 0.05 0.33 -0.75 4.76 4.56 1zh1A1 ASN 82 HB2 0.03 -0.10 -0.02 -0.04 2.88 2.75 1zh1A1 ASN 82 HB3 0.06 0.44 -0.09 -0.04 2.79 3.16 1zh1A1 ASN 82 HD21 -0.00 0.19 0.04 -0.04 7.03 7.21 1zh1A1 ASN 82 HD22 -0.00 -0.13 0.02 -0.04 7.74 7.58 1zh1A1 THR 83 H 0.08 0.10 -0.40 -0.55 8.28 7.50 1zh1A1 THR 83 HA -0.04 0.04 0.23 -0.75 4.39 3.87 1zh1A1 THR 83 HB -0.19 0.16 0.06 -0.04 4.32 4.31 1zh1A1 THR 83 HG23 -0.34 -0.02 -0.27 -0.04 1.22 0.55 1zh1A1 TRP 84 H 0.25 0.25 -0.20 -0.55 7.97 7.72 1zh1A1 TRP 84 HA -0.03 0.06 0.38 -0.75 4.62 4.27 1zh1A1 TRP 84 HB2 -0.11 0.07 0.09 -0.04 3.23 3.24 1zh1A1 TRP 84 HB3 -0.14 -0.02 0.02 -0.04 3.23 3.05 1zh1A1 TRP 84 HD1 -0.00 0.15 -0.07 -0.04 7.22 7.26 1zh1A1 TRP 84 HE1 -0.01 0.55 0.11 -0.04 10.20 10.81 1zh1A1 TRP 84 HE3 -0.05 0.02 0.02 -0.04 7.59 7.54 1zh1A1 TRP 84 HZ2 -0.01 -0.02 0.04 -0.04 7.44 7.41 1zh1A1 TRP 84 HZ3 -0.02 -0.02 0.01 -0.04 7.13 7.06 1zh1A1 TRP 84 HH2 -0.01 -0.03 0.01 -0.04 7.19 7.11 1zh1A1 HIS 85 H 0.27 0.34 -0.20 -0.55 8.41 8.28 1zh1A1 HIS 85 HA 0.11 0.09 0.53 -0.75 4.63 4.60 1zh1A1 HIS 85 HB2 0.09 -0.05 0.03 -0.04 3.26 3.29 1zh1A1 HIS 85 HB3 0.07 -0.00 -0.00 -0.04 3.20 3.22 1zh1A1 HIS 85 HD2 0.06 0.02 -0.01 -0.04 6.97 6.99 1zh1A1 HIS 85 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 1zh1A1 GLY 86 H 0.11 0.37 -0.45 -0.55 8.43 7.91 1zh1A1 GLY 86 HA2 0.06 -0.01 0.30 -0.51 4.01 3.84 1zh1A1 GLY 86 HA3 0.07 0.00 0.44 -0.51 4.01 4.01 1zh1A1 THR 87 H 0.15 0.28 -0.15 -0.55 8.28 8.01 1zh1A1 THR 87 HA 0.16 0.35 0.79 -0.75 4.39 4.94 1zh1A1 THR 87 HB 0.13 -0.18 -0.45 -0.04 4.32 3.77 1zh1A1 THR 87 HG23 0.08 0.06 -0.41 -0.04 1.22 0.90 1zh1A1 PHE 88 H 0.37 0.67 0.15 -0.55 8.34 8.97 1zh1A1 PHE 88 HA 0.11 0.17 0.73 -0.75 4.62 4.87 1zh1A1 PHE 88 HB2 0.20 0.04 -0.22 -0.04 3.15 3.12 1zh1A1 PHE 88 HB3 0.53 0.01 0.05 -0.04 3.06 3.61 1zh1A1 PHE 88 HD2 0.18 -0.02 -0.37 -0.04 7.28 7.02 1zh1A1 PHE 88 HE2 0.01 0.02 -0.32 -0.04 7.38 7.04 1zh1A1 PHE 88 HZ -0.06 0.05 -0.51 -0.04 7.32 6.76 1zh1A1 PRO 89 HA 0.08 0.10 0.49 -0.51 4.44 4.60 1zh1A1 PRO 89 HB2 -0.05 0.05 -0.10 -0.04 2.28 2.14 1zh1A1 PRO 89 HB3 -0.02 0.06 -0.12 -0.04 2.02 1.91 1zh1A1 PRO 89 HG2 -0.26 0.03 -0.09 -0.04 2.03 1.67 1zh1A1 PRO 89 HG3 -0.11 -0.09 -0.05 -0.04 2.03 1.73 1zh1A1 PRO 89 HD2 -0.33 0.14 0.06 -0.04 3.68 3.50 1zh1A1 PRO 89 HD3 -0.04 0.10 -0.09 -0.04 3.65 3.58 1zh1A1 ILE 90 H 0.16 0.25 0.16 -0.55 8.25 8.28 1zh1A1 ILE 90 HA 0.23 0.02 0.43 -0.75 4.18 4.11 1zh1A1 ILE 90 HB 0.12 0.04 -0.19 -0.04 1.89 1.82 1zh1A1 ILE 90 HG12 0.28 0.01 0.12 -0.04 1.49 1.86 1zh1A1 ILE 90 HG13 0.07 0.06 0.05 -0.04 1.21 1.34 1zh1A1 ILE 90 HG23 0.17 0.07 -0.51 -0.04 0.93 0.61 1zh1A1 ILE 90 HD13 0.69 -0.02 -0.16 -0.04 0.88 1.35 1zh1A1 ASN 91 H 0.12 0.12 0.22 -0.55 8.53 8.44 1zh1A1 ASN 91 HA 0.09 0.32 0.91 -0.75 4.76 5.32 1zh1A1 ASN 91 HB2 0.15 -0.02 0.10 -0.04 2.88 3.07 1zh1A1 ASN 91 HB3 0.27 -0.21 0.23 -0.04 2.79 3.04 1zh1A1 ASN 91 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 1zh1A1 ASN 91 HD22 0.08 -0.01 0.10 -0.04 7.74 7.87 1zh1A1 ALA 92 H 0.09 0.18 0.24 -0.55 8.40 8.36 1zh1A1 ALA 92 HA 0.03 0.18 0.62 -0.75 4.34 4.42 1zh1A1 ALA 92 HB3 -0.08 0.00 0.17 -0.04 1.41 1.46 1zh1A1 TYR 93 H 0.20 -0.09 -0.31 -0.55 8.29 7.54 1zh1A1 TYR 93 HA 0.02 0.17 0.59 -0.75 4.56 4.60 1zh1A1 TYR 93 HB2 -0.01 -0.02 0.07 -0.04 3.06 3.06 1zh1A1 TYR 93 HB3 -0.00 -0.01 0.07 -0.04 2.98 2.99 1zh1A1 TYR 93 HD2 0.01 -0.02 0.01 -0.04 7.15 7.11 1zh1A1 TYR 93 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1zh1A1 THR 94 H 0.13 0.34 -0.35 -0.55 8.28 7.85 1zh1A1 THR 94 HA 0.14 0.16 0.78 -0.75 4.39 4.72 1zh1A1 THR 94 HB 0.17 0.12 0.14 -0.04 4.32 4.71 1zh1A1 THR 94 HG23 0.40 0.02 -0.11 -0.04 1.22 1.49 1zh1A1 THR 95 H 0.16 0.99 0.51 -0.55 8.28 9.39 1zh1A1 THR 95 HA 0.06 0.15 0.90 -0.75 4.39 4.74 1zh1A1 THR 95 HB 0.06 -0.01 0.06 -0.04 4.32 4.39 1zh1A1 THR 95 HG23 0.02 -0.04 -0.13 -0.04 1.22 1.03 1zh1A1 GLY 96 H 0.02 0.20 0.20 -0.55 8.43 8.31 1zh1A1 GLY 96 HA2 -0.02 0.05 0.41 -0.51 4.01 3.94 1zh1A1 GLY 96 HA3 -0.05 0.13 0.81 -0.51 4.01 4.39 1zh1A1 PRO 97 HA 0.00 0.15 0.74 -0.51 4.44 4.82 1zh1A1 PRO 97 HB2 -0.01 0.02 0.02 -0.04 2.28 2.28 1zh1A1 PRO 97 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1zh1A1 PRO 97 HG2 -0.04 0.14 -0.03 -0.04 2.03 2.06 1zh1A1 PRO 97 HG3 -0.03 -0.03 0.12 -0.04 2.03 2.05 1zh1A1 PRO 97 HD2 -0.08 0.14 0.13 -0.04 3.68 3.83 1zh1A1 PRO 97 HD3 -0.03 0.09 0.19 -0.04 3.65 3.86 1zh1A1 CYS 98 H -0.05 -0.00 -0.12 -0.55 8.50 7.78 1zh1A1 CYS 98 HA 0.08 0.21 0.48 -0.75 4.58 4.60 1zh1A1 CYS 98 HB2 -0.20 -0.08 -0.18 -0.04 2.97 2.47 1zh1A1 CYS 98 HB3 0.18 0.08 -0.11 -0.04 2.97 3.08 1zh1A1 THR 99 H 0.23 0.56 0.31 -0.55 8.28 8.83 1zh1A1 THR 99 HA 0.15 0.27 0.97 -0.75 4.39 5.02 1zh1A1 THR 99 HB 0.01 -0.09 0.09 -0.04 4.32 4.28 1zh1A1 THR 99 HG23 -0.14 0.02 -0.14 -0.04 1.22 0.92 1zh1A1 PRO 100 HA -1.28 0.08 0.46 -0.51 4.44 3.19 1zh1A1 PRO 100 HB2 -0.55 0.03 0.06 -0.04 2.28 1.78 1zh1A1 PRO 100 HB3 -1.36 -0.01 0.03 -0.04 2.02 0.64 1zh1A1 PRO 100 HG2 -0.36 0.22 0.12 -0.04 2.03 1.97 1zh1A1 PRO 100 HG3 -1.11 -0.01 -0.00 -0.04 2.03 0.87 1zh1A1 PRO 100 HD2 -0.22 0.12 0.23 -0.04 3.68 3.77 1zh1A1 PRO 100 HD3 -0.00 0.20 0.19 -0.04 3.65 3.99 1zh1A1 SER 101 H -0.34 0.47 0.07 -0.55 8.46 8.12 1zh1A1 SER 101 HA -0.13 0.10 0.72 -0.75 4.49 4.43 1zh1A1 SER 101 HB2 -0.07 0.00 -0.29 -0.04 3.95 3.56 1zh1A1 SER 101 HB3 -0.04 -0.01 -0.09 -0.04 3.93 3.75 1zh1A1 PRO 102 HA 0.13 0.01 0.42 -0.51 4.44 4.49 1zh1A1 PRO 102 HB2 0.04 -0.01 -0.17 -0.04 2.28 2.11 1zh1A1 PRO 102 HB3 0.09 0.04 -0.02 -0.04 2.02 2.08 1zh1A1 PRO 102 HG2 -0.11 0.13 -0.32 -0.04 2.03 1.68 1zh1A1 PRO 102 HG3 -0.22 0.05 -0.14 -0.04 2.03 1.67 1zh1A1 PRO 102 HD2 -0.09 -0.05 -0.07 -0.04 3.68 3.42 1zh1A1 PRO 102 HD3 -0.24 0.24 -0.51 -0.04 3.65 3.10 1zh1A1 ALA 103 H 0.09 0.09 0.16 -0.55 8.40 8.19 1zh1A1 ALA 103 HA 0.05 0.15 0.53 -0.75 4.34 4.31 1zh1A1 ALA 103 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 1zh1A1 PRO 104 HA 0.21 0.09 0.37 -0.51 4.44 4.60 1zh1A1 PRO 104 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1zh1A1 PRO 104 HB3 0.05 0.05 0.12 -0.04 2.02 2.19 1zh1A1 PRO 104 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1zh1A1 PRO 104 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1zh1A1 PRO 104 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 1zh1A1 PRO 104 HD3 0.04 0.14 0.27 -0.04 3.65 4.06 1zh1A1 ASN 105 H 0.04 0.01 -0.68 -0.55 8.53 7.36 1zh1A1 ASN 105 HA -0.15 0.31 0.87 -0.75 4.76 5.04 1zh1A1 ASN 105 HB2 -0.04 0.02 0.15 -0.04 2.88 2.97 1zh1A1 ASN 105 HB3 -0.03 -0.02 -0.01 -0.04 2.79 2.68 1zh1A1 ASN 105 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1zh1A1 ASN 105 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1zh1A1 TYR 106 H -0.25 0.19 -0.41 -0.55 8.29 7.27 1zh1A1 TYR 106 HA 0.02 0.07 0.53 -0.75 4.56 4.42 1zh1A1 TYR 106 HB2 -0.00 -0.10 0.04 -0.04 3.06 2.95 1zh1A1 TYR 106 HB3 0.03 0.05 -0.01 -0.04 2.98 3.02 1zh1A1 TYR 106 HD2 0.02 0.01 -0.42 -0.04 7.15 6.72 1zh1A1 TYR 106 HE2 0.06 -0.01 -0.20 -0.04 6.85 6.67 1zh1A1 SER 107 H 0.15 0.02 0.20 -0.55 8.46 8.28 1zh1A1 SER 107 HA 0.01 0.27 0.86 -0.75 4.49 4.88 1zh1A1 SER 107 HB2 0.05 -0.11 0.23 -0.04 3.95 4.08 1zh1A1 SER 107 HB3 0.03 0.01 0.09 -0.04 3.93 4.01 1zh1A1 ARG 108 H 0.11 0.04 0.28 -0.55 8.46 8.33 1zh1A1 ARG 108 HA 0.09 0.50 1.09 -0.75 4.34 5.28 1zh1A1 ARG 108 HB2 -0.01 -0.11 0.03 -0.04 1.90 1.78 1zh1A1 ARG 108 HB3 -0.02 0.02 0.03 -0.04 1.80 1.78 1zh1A1 ARG 108 HG2 0.03 0.10 -0.07 -0.04 1.67 1.69 1zh1A1 ARG 108 HG3 0.03 -0.10 -0.33 -0.04 1.67 1.23 1zh1A1 ARG 108 HD2 0.00 0.00 -0.09 -0.04 3.22 3.09 1zh1A1 ARG 108 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 1zh1A1 ALA 109 H -0.18 0.48 0.37 -0.55 8.40 8.52 1zh1A1 ALA 109 HA -0.32 0.10 0.91 -0.75 4.34 4.28 1zh1A1 ALA 109 HB3 -1.30 0.02 -0.01 -0.04 1.41 0.08 1zh1A1 LEU 110 H -0.24 0.81 0.37 -0.55 8.37 8.77 1zh1A1 LEU 110 HA -0.07 0.16 0.90 -0.75 4.35 4.60 1zh1A1 LEU 110 HB2 -0.18 -0.02 0.11 -0.04 1.64 1.51 1zh1A1 LEU 110 HB3 -0.19 -0.03 0.03 -0.04 1.64 1.40 1zh1A1 LEU 110 HG -0.20 -0.02 -0.11 -0.04 1.64 1.26 1zh1A1 LEU 110 HD13 -0.71 0.02 -0.12 -0.04 0.93 0.07 1zh1A1 LEU 110 HD23 -0.13 0.02 -0.12 -0.04 0.89 0.62 1zh1A1 TRP 111 H 0.26 0.80 0.37 -0.55 7.97 8.85 1zh1A1 TRP 111 HA 0.25 0.11 1.06 -0.75 4.62 5.29 1zh1A1 TRP 111 HB2 0.13 -0.02 -0.11 -0.04 3.23 3.19 1zh1A1 TRP 111 HB3 0.08 -0.01 0.12 -0.04 3.23 3.38 1zh1A1 TRP 111 HD1 0.20 -0.02 0.05 -0.04 7.22 7.41 1zh1A1 TRP 111 HE1 0.04 0.03 -0.06 -0.04 10.20 10.18 1zh1A1 TRP 111 HE3 0.05 -0.04 -0.16 -0.04 7.59 7.40 1zh1A1 TRP 111 HZ2 -0.06 -0.01 -0.03 -0.04 7.44 7.30 1zh1A1 TRP 111 HZ3 -0.03 0.01 -0.24 -0.04 7.13 6.83 1zh1A1 TRP 111 HH2 -0.04 0.06 -0.20 -0.04 7.19 6.97 1zh1A1 ARG 112 H 0.51 0.21 0.19 -0.55 8.46 8.82 1zh1A1 ARG 112 HA -0.22 0.15 0.75 -0.75 4.34 4.27 1zh1A1 ARG 112 HB2 0.21 -0.04 0.13 -0.04 1.90 2.15 1zh1A1 ARG 112 HB3 0.17 0.02 0.25 -0.04 1.80 2.20 1zh1A1 ARG 112 HG2 -0.10 -0.01 -0.04 -0.04 1.67 1.48 1zh1A1 ARG 112 HG3 -0.59 0.04 0.00 -0.04 1.67 1.08 1zh1A1 ARG 112 HD2 -0.16 0.02 0.00 -0.04 3.22 3.04 1zh1A1 ARG 112 HD3 0.15 -0.01 0.06 -0.04 3.22 3.37 1zh1A1 VAL 113 H -0.25 0.33 0.32 -0.55 8.24 8.10 1zh1A1 VAL 113 HA -0.39 0.18 0.82 -0.75 4.13 3.99 1zh1A1 VAL 113 HB -0.36 0.04 0.18 -0.04 2.12 1.94 1zh1A1 VAL 113 HG13 -0.99 0.01 -0.09 -0.04 0.97 -0.15 1zh1A1 VAL 113 HG23 -0.20 -0.01 -0.12 -0.04 0.95 0.58 1zh1A1 ALA 114 H -0.18 0.44 -0.06 -0.55 8.40 8.05 1zh1A1 ALA 114 HA -0.08 0.10 0.41 -0.75 4.34 4.02 1zh1A1 ALA 114 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 1zh1A1 ALA 115 H -0.04 0.15 0.14 -0.55 8.40 8.10 1zh1A1 ALA 115 HA 0.04 0.13 0.37 -0.75 4.34 4.13 1zh1A1 ALA 115 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1zh1A1 GLU 116 H -0.07 -0.01 -0.19 -0.55 8.60 7.79 1zh1A1 GLU 116 HA -0.11 0.29 0.88 -0.75 4.29 4.59 1zh1A1 GLU 116 HB2 -0.01 0.04 0.15 -0.04 2.09 2.22 1zh1A1 GLU 116 HB3 -0.01 -0.00 -0.12 -0.04 1.99 1.82 1zh1A1 GLU 116 HG2 -0.02 -0.08 -0.05 -0.04 2.34 2.14 1zh1A1 GLU 116 HG3 -0.03 0.02 -0.22 -0.04 2.34 2.08 1zh1A1 GLU 117 H -0.21 0.19 -0.21 -0.55 8.60 7.82 1zh1A1 GLU 117 HA -0.07 0.20 1.01 -0.75 4.29 4.68 1zh1A1 GLU 117 HB2 -0.08 -0.12 -0.07 -0.04 2.09 1.77 1zh1A1 GLU 117 HB3 -0.10 0.05 -0.10 -0.04 1.99 1.79 1zh1A1 GLU 117 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.23 1zh1A1 GLU 117 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1zh1A1 TYR 118 H 0.09 0.11 0.22 -0.55 8.29 8.16 1zh1A1 TYR 118 HA -0.03 0.29 1.21 -0.75 4.56 5.28 1zh1A1 TYR 118 HB2 -0.01 -0.04 -0.06 -0.04 3.06 2.91 1zh1A1 TYR 118 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.91 1zh1A1 TYR 118 HD2 0.02 -0.07 -0.38 -0.04 7.15 6.68 1zh1A1 TYR 118 HE2 -0.01 0.17 -0.22 -0.04 6.85 6.75 1zh1A1 VAL 119 H 0.20 0.57 0.39 -0.55 8.24 8.86 1zh1A1 VAL 119 HA 0.04 0.16 0.93 -0.75 4.13 4.51 1zh1A1 VAL 119 HB -0.05 0.02 0.09 -0.04 2.12 2.14 1zh1A1 VAL 119 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1zh1A1 VAL 119 HG23 -0.10 0.02 -0.01 -0.04 0.95 0.81 1zh1A1 GLU 120 H 0.04 0.59 0.18 -0.55 8.60 8.86 1zh1A1 GLU 120 HA 0.00 0.27 1.09 -0.75 4.29 4.91 1zh1A1 GLU 120 HB2 -0.00 -0.01 -0.09 -0.04 2.09 1.94 1zh1A1 GLU 120 HB3 0.02 -0.07 -0.04 -0.04 1.99 1.87 1zh1A1 GLU 120 HG2 0.01 -0.05 -0.46 -0.04 2.34 1.80 1zh1A1 GLU 120 HG3 -0.03 0.06 -0.06 -0.04 2.34 2.26 1zh1A1 VAL 121 H -0.09 0.65 0.35 -0.55 8.24 8.61 1zh1A1 VAL 121 HA 0.08 0.25 1.01 -0.75 4.13 4.71 1zh1A1 VAL 121 HB -0.35 -0.06 0.10 -0.04 2.12 1.78 1zh1A1 VAL 121 HG13 0.16 0.00 -0.31 -0.04 0.97 0.78 1zh1A1 VAL 121 HG23 0.15 0.01 -0.21 -0.04 0.95 0.85 1zh1A1 THR 122 H 0.14 0.78 0.40 -0.55 8.28 9.05 1zh1A1 THR 122 HA 0.09 0.21 1.05 -0.75 4.39 4.99 1zh1A1 THR 122 HB 0.11 -0.01 0.15 -0.04 4.32 4.53 1zh1A1 THR 122 HG23 0.03 0.01 -0.14 -0.04 1.22 1.07 1zh1A1 ARG 123 H 0.09 0.84 0.36 -0.55 8.46 9.20 1zh1A1 ARG 123 HA 0.08 0.18 1.03 -0.75 4.34 4.88 1zh1A1 ARG 123 HB2 -0.06 -0.12 -0.12 -0.04 1.90 1.56 1zh1A1 ARG 123 HB3 -0.17 0.16 0.15 -0.04 1.80 1.90 1zh1A1 ARG 123 HG2 -0.21 -0.03 -0.28 -0.04 1.67 1.11 1zh1A1 ARG 123 HG3 -0.31 -0.04 -0.13 -0.04 1.67 1.14 1zh1A1 ARG 123 HD2 -0.54 0.04 0.04 -0.04 3.22 2.72 1zh1A1 ARG 123 HD3 -0.46 0.36 0.03 -0.04 3.22 3.11 1zh1A1 VAL 124 H 0.08 0.66 0.15 -0.55 8.24 8.57 1zh1A1 VAL 124 HA 0.01 0.13 0.88 -0.75 4.13 4.40 1zh1A1 VAL 124 HB 0.24 -0.01 0.09 -0.04 2.12 2.40 1zh1A1 VAL 124 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.87 1zh1A1 VAL 124 HG23 -0.07 -0.00 -0.18 -0.04 0.95 0.66 1zh1A1 GLY 125 H -0.02 0.17 0.05 -0.55 8.43 8.09 1zh1A1 GLY 125 HA2 -0.04 0.03 0.35 -0.51 4.01 3.84 1zh1A1 GLY 125 HA3 0.04 -0.02 0.47 -0.51 4.01 4.00 1zh1A1 ASP 126 H -0.24 0.11 0.26 -0.55 8.40 7.99 1zh1A1 ASP 126 HA -0.31 0.18 0.70 -0.75 4.63 4.45 1zh1A1 ASP 126 HB2 -0.91 -0.01 0.11 -0.04 2.71 1.85 1zh1A1 ASP 126 HB3 -0.56 0.02 0.15 -0.04 2.70 2.27 1zh1A1 PHE 127 H -0.10 0.48 -0.03 -0.55 8.34 8.14 1zh1A1 PHE 127 HA -0.24 0.20 0.98 -0.75 4.62 4.81 1zh1A1 PHE 127 HB2 0.06 0.02 0.06 -0.04 3.15 3.25 1zh1A1 PHE 127 HB3 -0.26 -0.00 0.09 -0.04 3.06 2.85 1zh1A1 PHE 127 HD2 -0.03 0.12 0.05 -0.04 7.28 7.37 1zh1A1 PHE 127 HE2 -0.01 0.13 -0.05 -0.04 7.38 7.41 1zh1A1 PHE 127 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 1zh1A1 HIS 128 H -0.07 0.20 0.21 -0.55 8.41 8.21 1zh1A1 HIS 128 HA 0.15 0.31 0.99 -0.75 4.63 5.32 1zh1A1 HIS 128 HB2 -0.00 -0.08 0.04 -0.04 3.26 3.17 1zh1A1 HIS 128 HB3 0.07 -0.00 -0.09 -0.04 3.20 3.13 1zh1A1 HIS 128 HD2 0.09 -0.01 -0.23 -0.04 6.97 6.77 1zh1A1 HIS 128 HE1 -0.07 0.02 -0.13 -0.04 7.75 7.54 1zh1A1 TYR 129 H 0.35 0.72 0.31 -0.55 8.29 9.13 1zh1A1 TYR 129 HA 0.11 0.16 0.93 -0.75 4.56 5.01 1zh1A1 TYR 129 HB2 0.07 -0.05 -0.01 -0.04 3.06 3.02 1zh1A1 TYR 129 HB3 0.09 0.12 -0.37 -0.04 2.98 2.77 1zh1A1 TYR 129 HD2 0.06 0.17 -0.18 -0.04 7.15 7.16 1zh1A1 TYR 129 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.76 1zh1A1 VAL 130 H 0.12 0.56 0.09 -0.55 8.24 8.46 1zh1A1 VAL 130 HA 0.02 0.23 0.73 -0.75 4.13 4.35 1zh1A1 VAL 130 HB -0.48 0.05 0.18 -0.04 2.12 1.83 1zh1A1 VAL 130 HG13 -0.36 -0.02 -0.03 -0.04 0.97 0.52 1zh1A1 VAL 130 HG23 -0.41 0.00 -0.09 -0.04 0.95 0.41 1zh1A1 THR 131 H 0.08 0.41 0.28 -0.55 8.28 8.50 1zh1A1 THR 131 HA 0.10 0.07 0.65 -0.75 4.39 4.46 1zh1A1 THR 131 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 1zh1A1 THR 131 HG23 0.07 0.02 -0.09 -0.04 1.22 1.19 1zh1A1 GLY 132 H 0.04 0.28 -0.09 -0.55 8.43 8.12 1zh1A1 GLY 132 HA2 0.06 0.35 0.44 -0.51 4.01 4.35 1zh1A1 GLY 132 HA3 0.04 -0.02 0.22 -0.51 4.01 3.73 1zh1A1 MET 133 H 0.05 0.34 0.23 -0.55 8.47 8.54 1zh1A1 MET 133 HA 0.05 0.17 0.79 -0.75 4.52 4.78 1zh1A1 MET 133 HB2 0.05 0.05 0.19 -0.04 2.15 2.40 1zh1A1 MET 133 HB3 0.06 0.07 -0.09 -0.04 2.03 2.02 1zh1A1 MET 133 HG2 0.08 0.06 -0.04 -0.04 2.63 2.69 1zh1A1 MET 133 HG3 0.06 -0.07 -0.25 -0.04 2.56 2.26 1zh1A1 MET 133 HE3 0.27 -0.02 -0.41 -0.04 2.10 1.90 1zh1A1 THR 134 H 0.06 0.60 0.29 -0.55 8.28 8.68 1zh1A1 THR 134 HA 0.05 0.26 0.39 -0.75 4.39 4.33 1zh1A1 THR 134 HB 0.06 0.03 0.10 -0.04 4.32 4.47 1zh1A1 THR 134 HG23 0.17 0.08 -0.02 -0.04 1.22 1.41 1zh1A1 THR 135 H 0.03 0.16 -0.10 -0.55 8.28 7.83 1zh1A1 THR 135 HA 0.03 0.18 0.82 -0.75 4.39 4.66 1zh1A1 THR 135 HB 0.01 -0.05 -0.05 -0.04 4.32 4.19 1zh1A1 THR 135 HG23 0.01 0.06 0.00 -0.04 1.22 1.26 1zh1A1 ASP 136 H 0.03 0.14 0.13 -0.55 8.40 8.15 1zh1A1 ASP 136 HA 0.05 0.07 0.61 -0.75 4.63 4.62 1zh1A1 ASP 136 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 1zh1A1 ASP 136 HB3 0.02 0.01 0.13 -0.04 2.70 2.83 1zh1A1 ASN 137 H 0.07 0.59 0.41 -0.55 8.53 9.06 1zh1A1 ASN 137 HA 0.06 0.08 0.22 -0.75 4.76 4.36 1zh1A1 ASN 137 HB2 0.02 -0.02 -0.56 -0.04 2.88 2.28 1zh1A1 ASN 137 HB3 0.02 0.00 0.17 -0.04 2.79 2.94 1zh1A1 ASN 137 HD21 -0.01 -0.01 -0.12 -0.04 7.03 6.85 1zh1A1 ASN 137 HD22 0.01 -0.06 -0.08 -0.04 7.74 7.58 1zh1A1 VAL 138 H 0.07 0.18 -0.11 -0.55 8.24 7.83 1zh1A1 VAL 138 HA 0.01 0.00 0.34 -0.75 4.13 3.73 1zh1A1 VAL 138 HB -0.04 0.11 0.02 -0.04 2.12 2.18 1zh1A1 VAL 138 HG13 0.01 0.06 -0.01 -0.04 0.97 0.98 1zh1A1 VAL 138 HG23 0.03 -0.00 -0.00 -0.04 0.95 0.94 1zh1A1 LYS 139 H -0.01 0.03 0.22 -0.55 8.42 8.10 1zh1A1 LYS 139 HA 0.04 0.14 0.63 -0.75 4.32 4.38 1zh1A1 LYS 139 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.91 1zh1A1 LYS 139 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.84 1zh1A1 LYS 139 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 1zh1A1 LYS 139 HG3 -0.00 -0.01 0.13 -0.04 1.46 1.54 1zh1A1 LYS 139 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 1zh1A1 LYS 139 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.66 1zh1A1 LYS 139 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1zh1A1 LYS 139 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1zh1A1 CYS 140 H 0.02 0.40 0.38 -0.55 8.50 8.74 1zh1A1 CYS 140 HA -0.27 0.08 0.58 -0.75 4.58 4.21 1zh1A1 CYS 140 HB2 -0.15 0.08 -0.32 -0.04 2.97 2.55 1zh1A1 CYS 140 HB3 0.06 -0.03 -0.20 -0.04 2.97 2.76 1zh1A1 PRO 141 HA 0.02 0.01 0.52 -0.51 4.44 4.48 1zh1A1 PRO 141 HB2 0.44 0.12 -0.00 -0.04 2.28 2.79 1zh1A1 PRO 141 HB3 0.14 0.00 0.12 -0.04 2.02 2.23 1zh1A1 PRO 141 HG2 -0.05 0.08 0.04 -0.04 2.03 2.06 1zh1A1 PRO 141 HG3 -0.07 0.02 0.04 -0.04 2.03 1.97 1zh1A1 PRO 141 HD2 -1.05 0.11 0.14 -0.04 3.68 2.84 1zh1A1 PRO 141 HD3 -0.43 0.16 0.15 -0.04 3.65 3.48 1zh1A1 CYS 142 H 0.07 0.11 0.14 -0.55 8.50 8.28 1zh1A1 CYS 142 HA 0.07 0.22 0.65 -0.75 4.58 4.77 1zh1A1 CYS 142 HB2 0.03 -0.10 0.14 -0.04 2.97 3.00 1zh1A1 CYS 142 HB3 0.05 0.02 0.07 -0.04 2.97 3.07 1zh1A1 GLN 143 H 0.16 0.16 -0.27 -0.55 8.47 7.98 1zh1A1 GLN 143 HA 0.03 0.13 0.69 -0.75 4.36 4.46 1zh1A1 GLN 143 HB2 -0.02 0.02 -0.10 -0.04 2.15 2.01 1zh1A1 GLN 143 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.04 1zh1A1 GLN 143 HG2 0.02 0.13 -0.34 -0.04 2.40 2.18 1zh1A1 GLN 143 HG3 0.04 -0.24 -0.34 -0.04 2.39 1.80 1zh1A1 GLN 143 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1zh1A1 GLN 143 HE22 0.01 -0.09 -0.05 -0.04 7.69 7.52 1zh1A1 VAL 144 H -0.12 0.10 0.03 -0.55 8.24 7.70 1zh1A1 VAL 144 HA -0.84 0.07 0.37 -0.75 4.13 2.97 1zh1A1 VAL 144 HB -0.45 0.09 -0.04 -0.04 2.12 1.68 1zh1A1 VAL 144 HG13 -0.22 -0.02 -0.10 -0.04 0.97 0.58 1zh1A1 VAL 144 HG23 -0.56 0.01 -0.10 -0.04 0.95 0.25 1zh1A1 PRO 145 HA -0.45 0.12 0.54 -0.51 4.44 4.13 1zh1A1 PRO 145 HB2 -0.71 0.10 0.02 -0.04 2.28 1.65 1zh1A1 PRO 145 HB3 -0.78 -0.01 0.08 -0.04 2.02 1.27 1zh1A1 PRO 145 HG2 -0.54 0.07 -0.06 -0.04 2.03 1.46 1zh1A1 PRO 145 HG3 -0.18 0.06 -0.02 -0.04 2.03 1.85 1zh1A1 PRO 145 HD2 -1.59 0.10 -0.06 -0.04 3.68 2.09 1zh1A1 PRO 145 HD3 -2.07 0.07 0.12 -0.04 3.65 1.73 1zh1A1 ALA 146 H -0.51 0.07 0.09 -0.55 8.40 7.51 1zh1A1 ALA 146 HA -0.14 0.18 0.49 -0.75 4.34 4.11 1zh1A1 ALA 146 HB3 0.11 0.01 0.07 -0.04 1.41 1.56 1zh1A1 PRO 147 HA -0.26 0.04 0.26 -0.51 4.44 3.97 1zh1A1 PRO 147 HB2 0.00 0.07 -0.07 -0.04 2.28 2.24 1zh1A1 PRO 147 HB3 0.06 0.01 -0.11 -0.04 2.02 1.93 1zh1A1 PRO 147 HG2 0.13 0.11 -0.23 -0.04 2.03 1.99 1zh1A1 PRO 147 HG3 0.29 0.05 -0.05 -0.04 2.03 2.27 1zh1A1 PRO 147 HD2 -0.00 0.10 0.12 -0.04 3.68 3.85 1zh1A1 PRO 147 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 1zh1A1 GLU 148 H -0.05 0.08 -0.35 -0.55 8.60 7.73 1zh1A1 GLU 148 HA -0.14 0.08 0.27 -0.75 4.29 3.75 1zh1A1 GLU 148 HB2 -0.28 0.07 0.07 -0.04 2.09 1.91 1zh1A1 GLU 148 HB3 -0.17 0.08 0.09 -0.04 1.99 1.95 1zh1A1 GLU 148 HG2 -0.12 -0.07 -0.14 -0.04 2.34 1.96 1zh1A1 GLU 148 HG3 -0.60 0.00 -0.13 -0.04 2.34 1.57 1zh1A1 PHE 149 H 0.07 0.54 -0.47 -0.55 8.34 7.93 1zh1A1 PHE 149 HA 0.12 0.12 0.59 -0.75 4.62 4.69 1zh1A1 PHE 149 HB2 -0.42 0.09 -0.03 -0.04 3.15 2.74 1zh1A1 PHE 149 HB3 -0.04 -0.05 0.08 -0.04 3.06 3.01 1zh1A1 PHE 149 HD2 -0.11 0.11 0.01 -0.04 7.28 7.25 1zh1A1 PHE 149 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.24 1zh1A1 PHE 149 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 1zh1A1 PHE 150 H -0.14 0.56 -0.23 -0.55 8.34 7.98 1zh1A1 PHE 150 HA -0.06 0.00 0.66 -0.75 4.62 4.47 1zh1A1 PHE 150 HB2 -0.24 0.16 0.00 -0.04 3.15 3.03 1zh1A1 PHE 150 HB3 -0.21 -0.06 -0.04 -0.04 3.06 2.71 1zh1A1 PHE 150 HD2 -0.43 0.00 -0.09 -0.04 7.28 6.72 1zh1A1 PHE 150 HE2 -0.86 -0.01 -0.16 -0.04 7.38 6.31 1zh1A1 PHE 150 HZ -0.49 -0.02 -0.16 -0.04 7.32 6.62 1zh1A1 THR 151 H 0.11 0.33 0.37 -0.55 8.28 8.54 1zh1A1 THR 151 HA -0.77 0.09 0.50 -0.75 4.39 3.46 1zh1A1 THR 151 HB 0.04 -0.03 0.09 -0.04 4.32 4.38 1zh1A1 THR 151 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 1zh1A1 GLU 152 H -0.08 0.27 0.11 -0.55 8.60 8.34 1zh1A1 GLU 152 HA -0.09 0.35 0.75 -0.75 4.29 4.55 1zh1A1 GLU 152 HB2 -0.13 0.05 -0.35 -0.04 2.09 1.62 1zh1A1 GLU 152 HB3 -0.15 -0.14 -0.05 -0.04 1.99 1.61 1zh1A1 GLU 152 HG2 -0.08 -0.19 -0.39 -0.04 2.34 1.64 1zh1A1 GLU 152 HG3 -0.06 0.11 -0.66 -0.04 2.34 1.68 1zh1A1 VAL 153 H -0.06 0.70 0.15 -0.55 8.24 8.47 1zh1A1 VAL 153 HA -0.20 0.16 1.09 -0.75 4.13 4.42 1zh1A1 VAL 153 HB -0.03 0.06 0.08 -0.04 2.12 2.18 1zh1A1 VAL 153 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.79 1zh1A1 VAL 153 HG23 -0.16 0.00 -0.22 -0.04 0.95 0.53 1zh1A1 ASP 154 H -0.06 0.65 0.28 -0.55 8.40 8.73 1zh1A1 ASP 154 HA -0.01 -0.01 0.38 -0.75 4.63 4.23 1zh1A1 ASP 154 HB2 0.04 0.14 -0.02 -0.04 2.71 2.83 1zh1A1 ASP 154 HB3 0.02 0.03 0.25 -0.04 2.70 2.97 1zh1A1 GLY 155 H -0.05 0.02 -0.35 -0.55 8.43 7.50 1zh1A1 GLY 155 HA2 -0.04 -0.04 0.20 -0.51 4.01 3.62 1zh1A1 GLY 155 HA3 -0.02 0.11 0.40 -0.51 4.01 4.00 1zh1A1 VAL 156 H -0.01 0.53 -0.39 -0.55 8.24 7.82 1zh1A1 VAL 156 HA 0.02 0.23 0.86 -0.75 4.13 4.49 1zh1A1 VAL 156 HB 0.08 -0.02 0.08 -0.04 2.12 2.22 1zh1A1 VAL 156 HG13 0.17 0.03 -0.31 -0.04 0.97 0.82 1zh1A1 VAL 156 HG23 0.04 0.03 -0.12 -0.04 0.95 0.86 1zh1A1 ARG 157 H 0.02 0.19 0.16 -0.55 8.46 8.28 1zh1A1 ARG 157 HA -0.04 0.08 0.62 -0.75 4.34 4.26 1zh1A1 ARG 157 HB2 -0.00 -0.08 0.11 -0.04 1.90 1.89 1zh1A1 ARG 157 HB3 0.03 0.06 0.12 -0.04 1.80 1.98 1zh1A1 ARG 157 HG2 0.01 -0.13 0.14 -0.04 1.67 1.65 1zh1A1 ARG 157 HG3 -0.02 -0.09 0.03 -0.04 1.67 1.55 1zh1A1 ARG 157 HD2 0.06 0.33 -0.01 -0.04 3.22 3.55 1zh1A1 ARG 157 HD3 0.06 0.30 -0.03 -0.04 3.22 3.51 1zh1A1 LEU 158 H -0.06 0.62 0.37 -0.55 8.37 8.76 1zh1A1 LEU 158 HA -0.08 0.13 0.95 -0.75 4.35 4.59 1zh1A1 LEU 158 HB2 -0.07 0.29 -0.01 -0.04 1.64 1.81 1zh1A1 LEU 158 HB3 -0.13 -0.05 0.06 -0.04 1.64 1.48 1zh1A1 LEU 158 HG -0.09 0.00 -0.22 -0.04 1.64 1.29 1zh1A1 LEU 158 HD13 -0.11 -0.00 -0.17 -0.04 0.93 0.60 1zh1A1 LEU 158 HD23 -0.29 0.01 -0.23 -0.04 0.89 0.34 1zh1A1 HIS 159 H 0.08 0.12 0.18 -0.55 8.41 8.25 1zh1A1 HIS 159 HA 0.01 0.23 1.00 -0.75 4.63 5.12 1zh1A1 HIS 159 HB2 0.07 0.01 0.05 -0.04 3.26 3.36 1zh1A1 HIS 159 HB3 0.09 -0.14 0.06 -0.04 3.20 3.17 1zh1A1 HIS 159 HD2 -0.06 -0.00 -0.59 -0.04 6.97 6.27 1zh1A1 HIS 159 HE1 0.12 0.07 -0.10 -0.04 7.75 7.79 1zh1A1 ARG 160 H 0.10 0.16 0.11 -0.55 8.46 8.28 1zh1A1 ARG 160 HA 0.11 0.10 0.13 -0.75 4.34 3.92 1zh1A1 ARG 160 HB2 0.08 -0.05 0.04 -0.04 1.90 1.93 1zh1A1 ARG 160 HB3 0.08 0.13 0.16 -0.04 1.80 2.12 1zh1A1 ARG 160 HG2 0.10 -0.06 -0.03 -0.04 1.67 1.64 1zh1A1 ARG 160 HG3 0.05 -0.02 0.07 -0.04 1.67 1.73 1zh1A1 ARG 160 HD2 0.11 0.08 0.08 -0.04 3.22 3.45 1zh1A1 ARG 160 HD3 0.14 -0.05 -0.08 -0.04 3.22 3.19 1zh1A1 TYR 161 H 0.22 0.07 -0.13 -0.55 8.29 7.91 1zh1A1 TYR 161 HA 0.04 0.12 0.79 -0.75 4.56 4.76 1zh1A1 TYR 161 HB2 0.02 0.00 0.02 -0.04 3.06 3.06 1zh1A1 TYR 161 HB3 0.05 -0.00 0.15 -0.04 2.98 3.13 1zh1A1 TYR 161 HD2 0.04 0.00 -0.02 -0.04 7.15 7.13 1zh1A1 TYR 161 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1zh1A1 ALA 162 H -0.24 0.17 -0.03 -0.55 8.40 7.76 1zh1A1 ALA 162 HA -0.12 0.20 0.76 -0.75 4.34 4.43 1zh1A1 ALA 162 HB3 0.00 0.01 -0.14 -0.04 1.41 1.25 1zh1A1 PRO 163 HA -0.11 -0.02 0.53 -0.51 4.44 4.33 1zh1A1 PRO 163 HB2 -0.01 0.07 0.06 -0.04 2.28 2.35 1zh1A1 PRO 163 HB3 -0.05 -0.04 0.15 -0.04 2.02 2.04 1zh1A1 PRO 163 HG2 -0.10 0.47 0.23 -0.04 2.03 2.60 1zh1A1 PRO 163 HG3 -0.40 -0.06 0.06 -0.04 2.03 1.58 1zh1A1 PRO 163 HD2 -0.07 0.10 0.13 -0.04 3.68 3.80 1zh1A1 PRO 163 HD3 -0.74 0.11 -0.05 -0.04 3.65 2.92 1zh1A1 ALA 164 H -0.00 0.03 0.16 -0.55 8.40 8.04 1zh1A1 ALA 164 HA -0.00 0.04 0.33 -0.75 4.34 3.95 1zh1A1 ALA 164 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1zh1A1 CYS 165 H -0.03 0.11 0.08 -0.55 8.50 8.11 1zh1A1 CYS 165 HA 0.17 0.17 0.89 -0.75 4.58 5.06 1zh1A1 CYS 165 HB2 -0.42 0.04 -0.05 -0.04 2.97 2.49 1zh1A1 CYS 165 HB3 -0.14 -0.05 0.12 -0.04 2.97 2.85 1zh1A1 LYS 166 H 0.09 0.16 0.08 -0.55 8.42 8.20 1zh1A1 LYS 166 HA 0.02 0.03 0.35 -0.75 4.32 3.97 1zh1A1 LYS 166 HB2 0.05 -0.04 0.12 -0.04 1.87 1.95 1zh1A1 LYS 166 HB3 0.03 0.09 0.15 -0.04 1.79 2.02 1zh1A1 LYS 166 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1zh1A1 LYS 166 HG3 0.04 0.03 0.06 -0.04 1.46 1.55 1zh1A1 LYS 166 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 1zh1A1 LYS 166 HD3 0.02 -0.04 0.03 -0.04 1.68 1.64 1zh1A1 LYS 166 HE2 0.03 0.11 0.07 -0.04 2.99 3.16 1zh1A1 LYS 166 HE3 0.03 0.01 0.03 -0.04 2.99 3.03 1zh1A1 PRO 167 HA 0.00 0.00 0.44 -0.51 4.44 4.37 1zh1A1 PRO 167 HB2 0.01 0.01 0.04 -0.04 2.28 2.31 1zh1A1 PRO 167 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1zh1A1 PRO 167 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1zh1A1 PRO 167 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1zh1A1 PRO 167 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1zh1A1 PRO 167 HD3 0.01 0.08 0.21 -0.04 3.65 3.91 1zh1A1 LEU 168 H 0.00 0.07 0.11 -0.55 8.37 8.02 1zh1A1 LEU 168 HA 0.03 0.11 0.34 -0.75 4.35 4.08 1zh1A1 LEU 168 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 1zh1A1 LEU 168 HB3 0.02 -0.03 -0.16 -0.04 1.64 1.42 1zh1A1 LEU 168 HG -0.01 0.11 -0.10 -0.04 1.64 1.59 1zh1A1 LEU 168 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1zh1A1 LEU 168 HD23 0.02 -0.02 -0.35 -0.04 0.89 0.51 1zh1A1 LEU 169 H 0.04 0.67 0.24 -0.55 8.37 8.77 1zh1A1 LEU 169 HA 0.03 0.07 0.72 -0.75 4.35 4.41 1zh1A1 LEU 169 HB2 0.05 0.02 0.16 -0.04 1.64 1.83 1zh1A1 LEU 169 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1zh1A1 LEU 169 HG 0.03 0.19 -0.03 -0.04 1.64 1.79 1zh1A1 LEU 169 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.73 1zh1A1 LEU 169 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1zh1A1 ARG 170 H 0.03 0.18 0.15 -0.55 8.46 8.26 1zh1A1 ARG 170 HA 0.05 0.24 0.91 -0.75 4.34 4.80 1zh1A1 ARG 170 HB2 0.02 -0.04 0.05 -0.04 1.90 1.90 1zh1A1 ARG 170 HB3 0.03 0.07 0.20 -0.04 1.80 2.06 1zh1A1 ARG 170 HG2 0.03 0.17 -0.03 -0.04 1.67 1.80 1zh1A1 ARG 170 HG3 0.02 -0.05 -0.35 -0.04 1.67 1.25 1zh1A1 ARG 170 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1zh1A1 ARG 170 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1zh1A1 GLU 171 H 0.04 0.17 -0.01 -0.55 8.60 8.25 1zh1A1 GLU 171 HA 0.04 0.19 0.70 -0.75 4.29 4.47 1zh1A1 GLU 171 HB2 0.02 0.00 -0.06 -0.04 2.09 2.01 1zh1A1 GLU 171 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 1zh1A1 GLU 171 HG2 0.03 0.12 -1.08 -0.04 2.34 1.36 1zh1A1 GLU 171 HG3 0.02 -0.06 -0.15 -0.04 2.34 2.12 1zh1A1 GLU 172 H 0.03 0.21 0.15 -0.55 8.60 8.44 1zh1A1 GLU 172 HA 0.02 0.04 0.35 -0.75 4.29 3.95 1zh1A1 GLU 172 HB2 0.02 0.11 -0.24 -0.04 2.09 1.94 1zh1A1 GLU 172 HB3 0.01 0.00 0.17 -0.04 1.99 2.14 1zh1A1 GLU 172 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 1zh1A1 GLU 172 HG3 0.02 -0.04 0.03 -0.04 2.34 2.30 1zh1A1 VAL 173 H 0.05 -0.00 -0.72 -0.55 8.24 7.02 1zh1A1 VAL 173 HA 0.03 0.20 0.88 -0.75 4.13 4.48 1zh1A1 VAL 173 HB 0.07 -0.02 0.07 -0.04 2.12 2.19 1zh1A1 VAL 173 HG13 0.03 0.02 -0.03 -0.04 0.97 0.96 1zh1A1 VAL 173 HG23 0.07 0.05 -0.21 -0.04 0.95 0.81 1zh1A1 THR 174 H 0.05 0.11 0.23 -0.55 8.28 8.12 1zh1A1 THR 174 HA 0.05 0.25 0.92 -0.75 4.39 4.86 1zh1A1 THR 174 HB -0.10 0.08 -0.08 -0.04 4.32 4.18 1zh1A1 THR 174 HG23 -0.03 -0.03 -0.39 -0.04 1.22 0.73 1zh1A1 PHE 175 H -0.29 0.62 0.30 -0.55 8.34 8.41 1zh1A1 PHE 175 HA 0.04 0.10 0.83 -0.75 4.62 4.83 1zh1A1 PHE 175 HB2 0.03 0.19 -0.02 -0.04 3.15 3.30 1zh1A1 PHE 175 HB3 0.05 -0.07 -0.10 -0.04 3.06 2.90 1zh1A1 PHE 175 HD2 0.07 -0.01 -0.32 -0.04 7.28 6.98 1zh1A1 PHE 175 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.20 1zh1A1 PHE 175 HZ -0.04 0.12 -0.18 -0.04 7.32 7.18 1zh1A1 LEU 176 H 0.20 0.83 0.05 -0.55 8.37 8.90 1zh1A1 LEU 176 HA 0.10 0.31 0.99 -0.75 4.35 4.99 1zh1A1 LEU 176 HB2 0.07 0.00 -0.05 -0.04 1.64 1.62 1zh1A1 LEU 176 HB3 0.06 0.02 -0.16 -0.04 1.64 1.52 1zh1A1 LEU 176 HG 0.01 0.04 -0.24 -0.04 1.64 1.41 1zh1A1 LEU 176 HD13 0.03 0.03 -0.38 -0.04 0.93 0.57 1zh1A1 LEU 176 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 1zh1A1 VAL 177 H 0.25 0.46 0.01 -0.55 8.24 8.42 1zh1A1 VAL 177 HA 0.13 0.40 0.93 -0.75 4.13 4.83 1zh1A1 VAL 177 HB 0.29 -0.06 0.14 -0.04 2.12 2.45 1zh1A1 VAL 177 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1zh1A1 VAL 177 HG23 0.23 0.04 -0.23 -0.04 0.95 0.95 1zh1A1 GLY 178 H 0.06 0.24 -0.03 -0.55 8.43 8.15 1zh1A1 GLY 178 HA2 0.04 0.03 0.34 -0.51 4.01 3.91 1zh1A1 GLY 178 HA3 0.06 0.05 0.66 -0.51 4.01 4.27 1zh1A1 LEU 179 H 0.04 0.14 0.23 -0.55 8.37 8.24 1zh1A1 LEU 179 HA 0.01 0.21 0.81 -0.75 4.35 4.63 1zh1A1 LEU 179 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1zh1A1 LEU 179 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.61 1zh1A1 LEU 179 HG -0.00 0.00 0.07 -0.04 1.64 1.67 1zh1A1 LEU 179 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1zh1A1 LEU 179 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1zh1A1 ASN 180 H 0.06 0.20 0.02 -0.55 8.53 8.26 1zh1A1 ASN 180 HA -0.10 0.13 0.72 -0.75 4.76 4.76 1zh1A1 ASN 180 HB2 0.16 0.09 0.11 -0.04 2.88 3.20 1zh1A1 ASN 180 HB3 -0.34 0.06 0.07 -0.04 2.79 2.54 1zh1A1 ASN 180 HD21 0.05 -0.02 0.04 -0.04 7.03 7.07 1zh1A1 ASN 180 HD22 0.14 0.11 0.11 -0.04 7.74 8.05 1zh1A1 GLN 181 H -0.32 0.15 0.18 -0.55 8.47 7.94 1zh1A1 GLN 181 HA -0.15 0.33 0.97 -0.75 4.36 4.76 1zh1A1 GLN 181 HB2 -0.18 -0.04 0.07 -0.04 2.15 1.96 1zh1A1 GLN 181 HB3 -0.16 -0.02 -0.12 -0.04 2.02 1.68 1zh1A1 GLN 181 HG2 -0.06 0.07 -0.20 -0.04 2.40 2.17 1zh1A1 GLN 181 HG3 -0.08 0.02 -0.21 -0.04 2.39 2.09 1zh1A1 GLN 181 HE21 -0.05 -0.02 -0.06 -0.04 6.97 6.80 1zh1A1 GLN 181 HE22 -0.08 -0.01 -0.04 -0.04 7.69 7.52 1zh1A1 TYR 182 H -0.32 0.57 0.28 -0.55 8.29 8.27 1zh1A1 TYR 182 HA -0.23 0.12 0.94 -0.75 4.56 4.64 1zh1A1 TYR 182 HB2 -1.66 -0.01 0.04 -0.04 3.06 1.38 1zh1A1 TYR 182 HB3 -0.36 0.06 0.04 -0.04 2.98 2.67 1zh1A1 TYR 182 HD2 -0.19 0.05 -0.11 -0.04 7.15 6.86 1zh1A1 TYR 182 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 1zh1A1 LEU 183 H -0.04 0.11 0.13 -0.55 8.37 8.02 1zh1A1 LEU 183 HA -0.01 0.13 0.53 -0.75 4.35 4.25 1zh1A1 LEU 183 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1zh1A1 LEU 183 HB3 0.03 0.00 0.07 -0.04 1.64 1.70 1zh1A1 LEU 183 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 1zh1A1 LEU 183 HD13 0.06 0.09 -0.08 -0.04 0.93 0.96 1zh1A1 LEU 183 HD23 0.03 -0.08 0.07 -0.04 0.89 0.87 1zh1A1 VAL 184 H 0.10 0.34 0.22 -0.55 8.24 8.34 1zh1A1 VAL 184 HA 0.34 0.10 0.39 -0.75 4.13 4.20 1zh1A1 VAL 184 HB 0.10 -0.07 -0.12 -0.04 2.12 1.99 1zh1A1 VAL 184 HG13 0.12 0.02 -0.20 -0.04 0.97 0.87 1zh1A1 VAL 184 HG23 0.14 0.13 -0.20 -0.04 0.95 0.98 1zh1A1 GLY 185 H 0.25 0.61 0.22 -0.55 8.43 8.96 1zh1A1 GLY 185 HA2 0.14 -0.04 0.19 -0.51 4.01 3.79 1zh1A1 GLY 185 HA3 0.12 0.13 0.72 -0.51 4.01 4.47 1zh1A1 SER 186 H 0.32 0.31 -0.12 -0.55 8.46 8.42 1zh1A1 SER 186 HA 0.25 0.02 0.49 -0.75 4.49 4.50 1zh1A1 SER 186 HB2 0.33 -0.02 0.04 -0.04 3.95 4.26 1zh1A1 SER 186 HB3 0.21 0.07 0.04 -0.04 3.93 4.20 1zh1A1 GLN 187 H 0.13 0.07 0.17 -0.55 8.47 8.29 1zh1A1 GLN 187 HA -0.28 0.10 0.75 -0.75 4.36 4.18 1zh1A1 GLN 187 HB2 -0.73 0.08 0.16 -0.04 2.15 1.63 1zh1A1 GLN 187 HB3 -0.88 -0.07 0.10 -0.04 2.02 1.13 1zh1A1 GLN 187 HG2 -0.06 -0.12 -0.03 -0.04 2.40 2.15 1zh1A1 GLN 187 HG3 -0.10 0.22 -0.42 -0.04 2.39 2.05 1zh1A1 GLN 187 HE21 0.05 0.09 -0.13 -0.04 6.97 6.94 1zh1A1 GLN 187 HE22 -0.06 -0.06 -0.00 -0.04 7.69 7.54 1zh1A1 LEU 188 H -0.06 0.33 0.22 -0.55 8.37 8.32 1zh1A1 LEU 188 HA 0.01 0.09 0.40 -0.75 4.35 4.10 1zh1A1 LEU 188 HB2 0.04 -0.05 0.10 -0.04 1.64 1.68 1zh1A1 LEU 188 HB3 0.04 0.21 -0.13 -0.04 1.64 1.72 1zh1A1 LEU 188 HG 0.05 -0.04 -0.11 -0.04 1.64 1.49 1zh1A1 LEU 188 HD13 0.11 -0.04 -0.19 -0.04 0.93 0.76 1zh1A1 LEU 188 HD23 0.14 -0.02 -0.22 -0.04 0.89 0.74 1zh1A1 PRO 189 HA -0.06 0.07 0.41 -0.51 4.44 4.36 1zh1A1 PRO 189 HB2 -0.03 -0.04 0.10 -0.04 2.28 2.26 1zh1A1 PRO 189 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.04 1zh1A1 PRO 189 HG2 -0.45 0.01 0.05 -0.04 2.03 1.60 1zh1A1 PRO 189 HG3 -1.22 0.06 0.08 -0.04 2.03 0.90 1zh1A1 PRO 189 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 1zh1A1 PRO 189 HD3 -0.12 0.18 0.20 -0.04 3.65 3.87 1zh1A1 CYS 190 H 0.01 0.34 -0.09 -0.55 8.50 8.21 1zh1A1 CYS 190 HA 0.02 0.10 0.60 -0.75 4.58 4.55 1zh1A1 CYS 190 HB2 0.02 0.19 -0.05 -0.04 2.97 3.09 1zh1A1 CYS 190 HB3 0.02 -0.04 0.14 -0.04 2.97 3.05 1zh1A1 GLU 191 H 0.02 0.40 -0.50 -0.55 8.60 7.98 1zh1A1 GLU 191 HA 0.05 0.16 0.91 -0.75 4.29 4.65 1zh1A1 GLU 191 HB2 0.03 0.22 0.12 -0.04 2.09 2.42 1zh1A1 GLU 191 HB3 0.11 0.01 -0.07 -0.04 1.99 2.01 1zh1A1 GLU 191 HG2 0.06 0.07 0.10 -0.04 2.34 2.52 1zh1A1 GLU 191 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.30 1zh1A1 PRO 192 HA 0.06 -0.02 0.46 -0.51 4.44 4.44 1zh1A1 PRO 192 HB2 0.11 0.05 -0.00 -0.04 2.28 2.39 1zh1A1 PRO 192 HB3 0.06 -0.01 0.11 -0.04 2.02 2.13 1zh1A1 PRO 192 HG2 0.15 0.02 0.09 -0.04 2.03 2.24 1zh1A1 PRO 192 HG3 0.04 0.00 0.09 -0.04 2.03 2.12 1zh1A1 PRO 192 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 1zh1A1 PRO 192 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 1zh1A1 GLU 193 H 0.04 0.03 0.17 -0.55 8.60 8.30 1zh1A1 GLU 193 HA -0.09 0.14 0.43 -0.75 4.29 4.02 1zh1A1 GLU 193 HB2 -0.01 0.03 0.11 -0.04 2.09 2.19 1zh1A1 GLU 193 HB3 -0.00 -0.09 0.07 -0.04 1.99 1.92 1zh1A1 GLU 193 HG2 -0.11 0.12 0.04 -0.04 2.34 2.34 1zh1A1 GLU 193 HG3 -0.03 -0.05 0.00 -0.04 2.34 2.22 1zh1A1 PRO 194 HA -0.06 0.01 0.51 -0.51 4.44 4.38 1zh1A1 PRO 194 HB2 -0.31 0.00 0.10 -0.04 2.28 2.03 1zh1A1 PRO 194 HB3 -0.52 0.02 0.09 -0.04 2.02 1.57 1zh1A1 PRO 194 HG2 -0.79 0.01 0.08 -0.04 2.03 1.29 1zh1A1 PRO 194 HG3 -3.52 0.07 0.08 -0.04 2.03 -1.39 1zh1A1 PRO 194 HD2 -0.29 0.05 0.18 -0.04 3.68 3.59 1zh1A1 PRO 194 HD3 -0.46 0.18 0.22 -0.04 3.65 3.54 1zh1A1 ASP 195 H 0.04 0.09 0.21 -0.55 8.40 8.19 1zh1A1 ASP 195 HA -0.01 0.08 0.39 -0.75 4.63 4.34 1zh1A1 ASP 195 HB2 0.01 -0.05 0.11 -0.04 2.71 2.74 1zh1A1 ASP 195 HB3 0.03 0.08 0.14 -0.04 2.70 2.90 1zh1A1 VAL 196 H -0.00 0.11 0.11 -0.55 8.24 7.90 1zh1A1 VAL 196 HA -0.01 0.20 0.32 -0.75 4.13 3.88 1zh1A1 VAL 196 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 1zh1A1 VAL 196 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 1zh1A1 VAL 196 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 1zh1A1 ALA 197 H 0.01 0.29 -0.74 -0.55 8.40 7.42 1zh1A1 ALA 197 HA 0.01 0.00 0.56 -0.75 4.34 4.16 1zh1A1 ALA 197 HB3 0.02 0.00 0.02 -0.04 1.41 1.42 1zh1A1 VAL 198 H 0.01 0.10 0.10 -0.55 8.24 7.90 1zh1A1 VAL 198 HA 0.01 0.19 0.48 -0.75 4.13 4.05 1zh1A1 VAL 198 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 1zh1A1 VAL 198 HG13 0.00 -0.00 0.02 -0.04 0.97 0.95 1zh1A1 VAL 198 HG23 0.00 0.01 -0.42 -0.04 0.95 0.50