============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 -3.372 2.600 13.261 -99.200 -91.000 PHE 8 1.000 -2.470 1.238 6.054 -99.200 -91.000 PHE 22 1.000 1.989 -0.794 5.071 -99.200 -91.000 PHE 25 1.000 12.023 2.735 2.648 -99.200 -91.000 PHE 36 1.000 -0.029 4.339 1.418 -99.200 -91.000 PHE 46 1.000 -8.904 12.994 -0.256 -99.200 -91.000 TYR 48 0.840 -5.458 1.261 1.178 -99.200 -91.000 PHE 53 1.000 -4.544 -3.766 1.979 -99.200 -91.000 HIS 54 0.900 -7.284 -2.184 -5.282 -99.200 -91.000 PHE 60 1.000 4.027 -10.465 -10.004 -99.200 -91.000 PHE 67 1.000 -8.348 8.335 -2.364 -99.200 -91.000 HIS 70 0.900 -13.108 1.624 -3.396 -99.200 -91.000 TYR 79 0.840 2.350 17.219 -2.557 -99.200 -91.000 PHE 83 1.000 3.361 11.887 -6.289 -99.200 -91.000 PHE 88 1.000 12.075 5.569 -11.211 -99.200 -91.000 HIS 92 0.900 10.444 -2.102 -6.913 -99.200 -91.000 PHE 112 1.000 -0.664 0.249 -0.762 -99.200 -91.000 PHE 113 1.000 4.194 -2.592 -6.556 -99.200 -91.000 TRP 121 1.040 8.222 -8.582 -11.124 -99.200 -91.000 TRP6 121 1.020 9.135 -10.170 -9.577 -99.200 -91.000 HIS 126 0.900 4.918 0.299 -10.797 -99.200 -91.000 PHE 129 1.000 4.566 4.411 -1.141 -99.200 -91.000 PHE 145 1.000 -7.556 -15.502 4.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocaA16 MET 1 HA 0.01 -0.13 0.22 -0.75 4.52 3.87 1ocaA16 MET 1 HB2 0.01 -0.01 0.08 -0.04 2.15 2.18 1ocaA16 MET 1 HB3 0.01 0.02 -0.08 -0.04 2.03 1.95 1ocaA16 MET 1 HG2 -0.00 -0.02 0.04 -0.04 2.63 2.61 1ocaA16 MET 1 HG3 0.00 -0.00 0.02 -0.04 2.56 2.54 1ocaA16 MET 1 HE3 0.01 0.03 0.05 -0.04 2.10 2.14 1ocaA16 VAL 2 H 0.02 0.10 0.04 -0.55 8.24 7.84 1ocaA16 VAL 2 HA 0.03 0.14 0.47 -0.75 4.13 4.01 1ocaA16 VAL 2 HB 0.03 -0.11 0.17 -0.04 2.12 2.16 1ocaA16 VAL 2 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1ocaA16 VAL 2 HG23 0.02 0.05 -0.07 -0.04 0.95 0.90 1ocaA16 ASN 3 H 0.04 0.12 0.09 -0.55 8.53 8.24 1ocaA16 ASN 3 HA 0.06 -0.00 0.77 -0.75 4.76 4.83 1ocaA16 ASN 3 HB2 0.05 -0.02 0.17 -0.04 2.88 3.04 1ocaA16 ASN 3 HB3 0.02 0.03 0.03 -0.04 2.79 2.84 1ocaA16 ASN 3 HD21 0.08 0.04 0.09 -0.04 7.03 7.19 1ocaA16 ASN 3 HD22 0.15 -0.09 0.02 -0.04 7.74 7.78 1ocaA16 PRO 4 HA 0.02 0.05 0.54 -0.51 4.44 4.54 1ocaA16 PRO 4 HB2 0.03 0.04 -0.07 -0.04 2.28 2.23 1ocaA16 PRO 4 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1ocaA16 PRO 4 HG2 0.08 -0.03 0.02 -0.04 2.03 2.06 1ocaA16 PRO 4 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 1ocaA16 PRO 4 HD2 0.06 0.05 0.36 -0.04 3.68 4.11 1ocaA16 PRO 4 HD3 0.04 0.35 0.34 -0.04 3.65 4.35 1ocaA16 THR 5 H 0.02 0.10 0.10 -0.55 8.28 7.95 1ocaA16 THR 5 HA 0.04 0.26 0.97 -0.75 4.39 4.91 1ocaA16 THR 5 HB 0.02 0.05 -0.11 -0.04 4.32 4.24 1ocaA16 THR 5 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 1ocaA16 VAL 6 H 0.06 0.53 0.34 -0.55 8.24 8.62 1ocaA16 VAL 6 HA -0.09 0.11 0.94 -0.75 4.13 4.34 1ocaA16 VAL 6 HB -0.39 0.18 0.16 -0.04 2.12 2.03 1ocaA16 VAL 6 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.59 1ocaA16 VAL 6 HG23 0.21 -0.03 -0.16 -0.04 0.95 0.93 1ocaA16 PHE 7 H -0.47 0.76 0.42 -0.55 8.34 8.49 1ocaA16 PHE 7 HA -0.23 0.17 1.06 -0.75 4.62 4.88 1ocaA16 PHE 7 HB2 -0.12 0.02 0.07 -0.04 3.15 3.08 1ocaA16 PHE 7 HB3 -0.13 -0.01 -0.11 -0.04 3.06 2.77 1ocaA16 PHE 7 HD2 -0.13 -0.00 -0.35 -0.04 7.28 6.76 1ocaA16 PHE 7 HE2 -0.10 0.02 -0.24 -0.04 7.38 7.02 1ocaA16 PHE 7 HZ -0.09 0.08 -0.23 -0.04 7.32 7.04 1ocaA16 PHE 8 H 0.12 0.75 0.32 -0.55 8.34 8.97 1ocaA16 PHE 8 HA -0.11 0.25 0.90 -0.75 4.62 4.91 1ocaA16 PHE 8 HB2 -0.14 -0.04 0.03 -0.04 3.15 2.95 1ocaA16 PHE 8 HB3 0.10 0.00 -0.05 -0.04 3.06 3.08 1ocaA16 PHE 8 HD2 -0.58 -0.03 -0.17 -0.04 7.28 6.46 1ocaA16 PHE 8 HE2 0.05 -0.03 -0.13 -0.04 7.38 7.23 1ocaA16 PHE 8 HZ -0.11 -0.02 -0.07 -0.04 7.32 7.08 1ocaA16 ASP 9 H 0.19 0.75 0.25 -0.55 8.40 9.04 1ocaA16 ASP 9 HA 0.15 0.05 0.74 -0.75 4.63 4.81 1ocaA16 ASP 9 HB2 0.15 -0.10 0.22 -0.04 2.71 2.93 1ocaA16 ASP 9 HB3 0.10 0.05 0.00 -0.04 2.70 2.82 1ocaA16 ILE 10 H 0.13 0.60 0.29 -0.55 8.25 8.72 1ocaA16 ILE 10 HA 0.16 0.20 0.83 -0.75 4.18 4.63 1ocaA16 ILE 10 HB 0.06 0.01 0.13 -0.04 1.89 2.05 1ocaA16 ILE 10 HG12 0.13 0.14 0.10 -0.04 1.49 1.82 1ocaA16 ILE 10 HG13 0.02 -0.06 -0.06 -0.04 1.21 1.08 1ocaA16 ILE 10 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 1ocaA16 ILE 10 HD13 0.18 -0.03 -0.13 -0.04 0.88 0.87 1ocaA16 ALA 11 H 0.10 0.70 0.32 -0.55 8.40 8.97 1ocaA16 ALA 11 HA 0.02 0.26 0.90 -0.75 4.34 4.77 1ocaA16 ALA 11 HB3 0.03 -0.04 -0.20 -0.04 1.41 1.15 1ocaA16 VAL 12 H -0.04 0.85 0.15 -0.55 8.24 8.65 1ocaA16 VAL 12 HA -0.12 0.21 0.98 -0.75 4.13 4.45 1ocaA16 VAL 12 HB -0.20 0.04 0.18 -0.04 2.12 2.10 1ocaA16 VAL 12 HG13 -0.66 0.01 0.06 -0.04 0.97 0.35 1ocaA16 VAL 12 HG23 -0.29 -0.00 -0.02 -0.04 0.95 0.60 1ocaA16 ASP 13 H -0.04 0.44 -0.10 -0.55 8.40 8.15 1ocaA16 ASP 13 HA -0.01 0.03 0.16 -0.75 4.63 4.06 1ocaA16 ASP 13 HB2 -0.02 0.06 0.17 -0.04 2.71 2.87 1ocaA16 ASP 13 HB3 -0.05 -0.18 0.08 -0.04 2.70 2.51 1ocaA16 GLY 14 H -0.02 -0.03 -0.79 -0.55 8.43 7.04 1ocaA16 GLY 14 HA2 0.01 -0.03 0.17 -0.51 4.01 3.65 1ocaA16 GLY 14 HA3 -0.00 0.22 0.69 -0.51 4.01 4.40 1ocaA16 GLU 15 H -0.04 0.54 -0.05 -0.55 8.60 8.50 1ocaA16 GLU 15 HA -0.01 0.16 0.70 -0.75 4.29 4.39 1ocaA16 GLU 15 HB2 -0.07 -0.05 0.18 -0.04 2.09 2.10 1ocaA16 GLU 15 HB3 -0.02 0.09 -0.06 -0.04 1.99 1.95 1ocaA16 GLU 15 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1ocaA16 GLU 15 HG3 -0.05 0.02 0.05 -0.04 2.34 2.33 1ocaA16 PRO 16 HA 0.03 0.05 0.64 -0.51 4.44 4.65 1ocaA16 PRO 16 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 1ocaA16 PRO 16 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1ocaA16 PRO 16 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1ocaA16 PRO 16 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1ocaA16 PRO 16 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1ocaA16 PRO 16 HD3 0.01 0.29 0.25 -0.04 3.65 4.16 1ocaA16 LEU 17 H 0.03 0.57 0.38 -0.55 8.37 8.81 1ocaA16 LEU 17 HA 0.05 0.17 0.78 -0.75 4.35 4.59 1ocaA16 LEU 17 HB2 0.02 -0.04 -0.05 -0.04 1.64 1.53 1ocaA16 LEU 17 HB3 0.05 0.01 -0.05 -0.04 1.64 1.60 1ocaA16 LEU 17 HG 0.09 -0.03 -0.09 -0.04 1.64 1.56 1ocaA16 LEU 17 HD13 0.19 0.01 0.02 -0.04 0.93 1.10 1ocaA16 LEU 17 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.90 1ocaA16 GLY 18 H 0.05 0.30 0.18 -0.55 8.43 8.42 1ocaA16 GLY 18 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 1ocaA16 GLY 18 HA3 0.05 0.17 0.66 -0.51 4.01 4.38 1ocaA16 ARG 19 H 0.04 0.14 0.19 -0.55 8.46 8.27 1ocaA16 ARG 19 HA 0.11 0.12 0.89 -0.75 4.34 4.71 1ocaA16 ARG 19 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 1ocaA16 ARG 19 HB3 0.02 -0.01 0.02 -0.04 1.80 1.78 1ocaA16 ARG 19 HG2 0.07 0.06 -0.19 -0.04 1.67 1.56 1ocaA16 ARG 19 HG3 0.16 -0.03 -0.14 -0.04 1.67 1.61 1ocaA16 ARG 19 HD2 -0.29 -0.01 -0.11 -0.04 3.22 2.77 1ocaA16 ARG 19 HD3 -0.18 0.00 -0.07 -0.04 3.22 2.93 1ocaA16 VAL 20 H 0.14 0.66 0.46 -0.55 8.24 8.94 1ocaA16 VAL 20 HA 0.10 0.11 0.77 -0.75 4.13 4.36 1ocaA16 VAL 20 HB 0.15 0.03 0.15 -0.04 2.12 2.40 1ocaA16 VAL 20 HG13 0.26 0.00 -0.03 -0.04 0.97 1.16 1ocaA16 VAL 20 HG23 0.10 0.02 -0.10 -0.04 0.95 0.93 1ocaA16 SER 21 H 0.13 0.63 0.31 -0.55 8.46 8.98 1ocaA16 SER 21 HA -0.06 0.14 0.88 -0.75 4.49 4.70 1ocaA16 SER 21 HB2 0.06 -0.10 -0.00 -0.04 3.95 3.86 1ocaA16 SER 21 HB3 0.06 0.10 0.11 -0.04 3.93 4.16 1ocaA16 PHE 22 H 0.09 0.66 0.39 -0.55 8.34 8.93 1ocaA16 PHE 22 HA 0.00 0.07 1.19 -0.75 4.62 5.13 1ocaA16 PHE 22 HB2 0.11 -0.04 -0.05 -0.04 3.15 3.13 1ocaA16 PHE 22 HB3 -0.06 0.12 0.06 -0.04 3.06 3.14 1ocaA16 PHE 22 HD2 0.20 0.04 -0.27 -0.04 7.28 7.22 1ocaA16 PHE 22 HE2 -0.02 0.00 -0.17 -0.04 7.38 7.15 1ocaA16 PHE 22 HZ 0.14 0.00 -0.16 -0.04 7.32 7.26 1ocaA16 GLU 23 H -0.03 0.66 0.47 -0.55 8.60 9.16 1ocaA16 GLU 23 HA -0.02 0.22 0.83 -0.75 4.29 4.56 1ocaA16 GLU 23 HB2 -0.08 0.02 0.09 -0.04 2.09 2.09 1ocaA16 GLU 23 HB3 -0.35 -0.07 0.06 -0.04 1.99 1.59 1ocaA16 GLU 23 HG2 -0.31 -0.07 -0.26 -0.04 2.34 1.66 1ocaA16 GLU 23 HG3 -0.06 0.09 0.01 -0.04 2.34 2.33 1ocaA16 LEU 24 H -0.06 0.55 0.17 -0.55 8.37 8.48 1ocaA16 LEU 24 HA -0.18 0.18 1.04 -0.75 4.35 4.63 1ocaA16 LEU 24 HB2 0.08 0.11 0.17 -0.04 1.64 1.95 1ocaA16 LEU 24 HB3 0.19 -0.03 0.09 -0.04 1.64 1.84 1ocaA16 LEU 24 HG 0.17 -0.04 -0.46 -0.04 1.64 1.26 1ocaA16 LEU 24 HD13 0.25 0.02 -0.20 -0.04 0.93 0.97 1ocaA16 LEU 24 HD23 0.32 0.01 -0.10 -0.04 0.89 1.08 1ocaA16 PHE 25 H -0.06 0.70 0.11 -0.55 8.34 8.54 1ocaA16 PHE 25 HA 0.02 0.08 0.33 -0.75 4.62 4.29 1ocaA16 PHE 25 HB2 0.01 0.06 0.09 -0.04 3.15 3.28 1ocaA16 PHE 25 HB3 -0.00 -0.07 0.15 -0.04 3.06 3.09 1ocaA16 PHE 25 HD2 -0.06 -0.05 -0.25 -0.04 7.28 6.88 1ocaA16 PHE 25 HE2 -0.09 0.08 -0.10 -0.04 7.38 7.22 1ocaA16 PHE 25 HZ -0.07 0.05 -0.12 -0.04 7.32 7.13 1ocaA16 ALA 26 H 0.12 0.72 0.07 -0.55 8.40 8.76 1ocaA16 ALA 26 HA 0.10 0.04 0.03 -0.75 4.34 3.75 1ocaA16 ALA 26 HB3 0.06 0.05 0.08 -0.04 1.41 1.56 1ocaA16 ASP 27 H 0.12 -0.01 -0.53 -0.55 8.40 7.42 1ocaA16 ASP 27 HA 0.04 0.19 0.61 -0.75 4.63 4.72 1ocaA16 ASP 27 HB2 0.03 0.07 0.05 -0.04 2.71 2.82 1ocaA16 ASP 27 HB3 0.06 -0.03 0.02 -0.04 2.70 2.72 1ocaA16 LYS 28 H 0.08 0.26 -0.14 -0.55 8.42 8.06 1ocaA16 LYS 28 HA -0.00 0.19 0.69 -0.75 4.32 4.44 1ocaA16 LYS 28 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 1ocaA16 LYS 28 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 1ocaA16 LYS 28 HG2 -0.03 0.04 -0.30 -0.04 1.46 1.13 1ocaA16 LYS 28 HG3 -0.07 -0.05 -0.04 -0.04 1.46 1.25 1ocaA16 LYS 28 HD2 -0.17 -0.04 -0.05 -0.04 1.69 1.38 1ocaA16 LYS 28 HD3 -0.08 0.04 -0.05 -0.04 1.68 1.55 1ocaA16 LYS 28 HE2 -0.29 -0.03 -0.05 -0.04 2.99 2.58 1ocaA16 LYS 28 HE3 -0.16 0.03 -0.05 -0.04 2.99 2.76 1ocaA16 VAL 29 H 0.09 0.55 0.11 -0.55 8.24 8.44 1ocaA16 VAL 29 HA 0.02 0.16 0.72 -0.75 4.13 4.28 1ocaA16 VAL 29 HB 0.07 -0.20 0.18 -0.04 2.12 2.12 1ocaA16 VAL 29 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 1ocaA16 VAL 29 HG23 0.18 0.03 0.15 -0.04 0.95 1.26 1ocaA16 PRO 30 HA 0.04 0.05 0.49 -0.51 4.44 4.52 1ocaA16 PRO 30 HB2 0.01 0.01 -0.01 -0.04 2.28 2.24 1ocaA16 PRO 30 HB3 0.02 0.29 0.13 -0.04 2.02 2.42 1ocaA16 PRO 30 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.97 1ocaA16 PRO 30 HG3 0.00 0.14 -0.01 -0.04 2.03 2.13 1ocaA16 PRO 30 HD2 0.00 0.16 -0.07 -0.04 3.68 3.73 1ocaA16 PRO 30 HD3 0.02 0.24 -0.40 -0.04 3.65 3.47 1ocaA16 LYS 31 H -0.05 0.17 -0.12 -0.55 8.42 7.86 1ocaA16 LYS 31 HA -0.20 0.12 0.42 -0.75 4.32 3.90 1ocaA16 LYS 31 HB2 -0.21 0.05 0.11 -0.04 1.87 1.77 1ocaA16 LYS 31 HB3 -0.34 0.01 -0.03 -0.04 1.79 1.39 1ocaA16 LYS 31 HG2 -1.13 0.01 -0.01 -0.04 1.46 0.29 1ocaA16 LYS 31 HG3 -1.25 -0.02 0.04 -0.04 1.46 0.20 1ocaA16 LYS 31 HD2 -0.34 0.03 0.02 -0.04 1.69 1.35 1ocaA16 LYS 31 HD3 -0.79 0.05 0.00 -0.04 1.68 0.90 1ocaA16 LYS 31 HE2 -0.13 0.02 -0.04 -0.04 2.99 2.80 1ocaA16 LYS 31 HE3 -0.16 -0.12 -0.01 -0.04 2.99 2.66 1ocaA16 THR 32 H 0.04 0.06 -0.23 -0.55 8.28 7.60 1ocaA16 THR 32 HA 0.21 0.08 0.29 -0.75 4.39 4.21 1ocaA16 THR 32 HB 0.06 0.10 0.08 -0.04 4.32 4.53 1ocaA16 THR 32 HG23 -0.33 0.01 -0.02 -0.04 1.22 0.84 1ocaA16 ALA 33 H 0.07 0.53 -0.15 -0.55 8.40 8.30 1ocaA16 ALA 33 HA 0.24 0.03 0.34 -0.75 4.34 4.20 1ocaA16 ALA 33 HB3 0.14 0.02 -0.04 -0.04 1.41 1.50 1ocaA16 GLU 34 H 0.04 0.62 -0.13 -0.55 8.60 8.59 1ocaA16 GLU 34 HA 0.04 0.00 0.41 -0.75 4.29 3.98 1ocaA16 GLU 34 HB2 0.05 0.06 0.14 -0.04 2.09 2.31 1ocaA16 GLU 34 HB3 0.08 0.07 0.19 -0.04 1.99 2.29 1ocaA16 GLU 34 HG2 0.10 -0.02 -0.15 -0.04 2.34 2.23 1ocaA16 GLU 34 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 1ocaA16 ASN 35 H 0.03 0.61 -0.15 -0.55 8.53 8.47 1ocaA16 ASN 35 HA 0.09 -0.04 0.43 -0.75 4.76 4.49 1ocaA16 ASN 35 HB2 -0.03 -0.04 0.13 -0.04 2.88 2.91 1ocaA16 ASN 35 HB3 0.10 0.16 0.19 -0.04 2.79 3.21 1ocaA16 ASN 35 HD21 0.16 -0.01 -0.04 -0.04 7.03 7.10 1ocaA16 ASN 35 HD22 0.27 0.50 0.11 -0.04 7.74 8.58 1ocaA16 PHE 36 H 0.09 0.50 -0.17 -0.55 8.34 8.21 1ocaA16 PHE 36 HA -0.00 0.03 0.46 -0.75 4.62 4.35 1ocaA16 PHE 36 HB2 -0.36 0.06 0.04 -0.04 3.15 2.85 1ocaA16 PHE 36 HB3 0.08 0.09 -0.00 -0.04 3.06 3.18 1ocaA16 PHE 36 HD2 0.13 0.07 -0.13 -0.04 7.28 7.31 1ocaA16 PHE 36 HE2 0.07 -0.00 -0.12 -0.04 7.38 7.29 1ocaA16 PHE 36 HZ -0.68 -0.03 -0.14 -0.04 7.32 6.43 1ocaA16 ARG 37 H 0.07 0.52 -0.26 -0.55 8.46 8.23 1ocaA16 ARG 37 HA -0.05 -0.01 0.31 -0.75 4.34 3.83 1ocaA16 ARG 37 HB2 0.03 0.12 0.11 -0.04 1.90 2.12 1ocaA16 ARG 37 HB3 -0.03 0.06 0.19 -0.04 1.80 1.98 1ocaA16 ARG 37 HG2 -0.06 -0.04 -0.06 -0.04 1.67 1.46 1ocaA16 ARG 37 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.56 1ocaA16 ARG 37 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 1ocaA16 ARG 37 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 1ocaA16 ALA 38 H -0.08 0.60 -0.02 -0.55 8.40 8.35 1ocaA16 ALA 38 HA -0.17 -0.03 0.42 -0.75 4.34 3.81 1ocaA16 ALA 38 HB3 -0.15 0.05 0.14 -0.04 1.41 1.41 1ocaA16 LEU 39 H -0.18 0.46 -0.17 -0.55 8.37 7.93 1ocaA16 LEU 39 HA -0.28 0.04 0.53 -0.75 4.35 3.88 1ocaA16 LEU 39 HB2 -0.28 0.12 0.19 -0.04 1.64 1.63 1ocaA16 LEU 39 HB3 -0.14 -0.11 0.15 -0.04 1.64 1.50 1ocaA16 LEU 39 HG -0.04 0.16 0.12 -0.04 1.64 1.84 1ocaA16 LEU 39 HD13 0.27 -0.01 0.02 -0.04 0.93 1.16 1ocaA16 LEU 39 HD23 -0.34 -0.00 -0.06 -0.04 0.89 0.44 1ocaA16 SER 40 H -0.39 0.62 -0.27 -0.55 8.46 7.88 1ocaA16 SER 40 HA -0.11 -0.05 0.41 -0.75 4.49 3.99 1ocaA16 SER 40 HB2 -0.29 0.15 0.05 -0.04 3.95 3.82 1ocaA16 SER 40 HB3 -0.47 -0.07 0.09 -0.04 3.93 3.43 1ocaA16 THR 41 H -0.25 0.27 -0.51 -0.55 8.28 7.24 1ocaA16 THR 41 HA -0.27 0.14 0.79 -0.75 4.39 4.30 1ocaA16 THR 41 HB -0.16 -0.04 0.10 -0.04 4.32 4.19 1ocaA16 THR 41 HG23 -0.18 -0.03 -0.10 -0.04 1.22 0.88 1ocaA16 GLY 42 H -0.23 0.44 0.19 -0.55 8.43 8.28 1ocaA16 GLY 42 HA2 -0.22 0.12 0.09 -0.51 4.01 3.49 1ocaA16 GLY 42 HA3 -0.14 0.14 0.45 -0.51 4.01 3.94 1ocaA16 GLU 43 H -0.20 0.09 -0.33 -0.55 8.60 7.62 1ocaA16 GLU 43 HA -0.14 0.11 0.30 -0.75 4.29 3.81 1ocaA16 GLU 43 HB2 -0.13 0.03 0.07 -0.04 2.09 2.03 1ocaA16 GLU 43 HB3 -0.13 0.04 0.08 -0.04 1.99 1.93 1ocaA16 GLU 43 HG2 -0.14 0.01 0.05 -0.04 2.34 2.21 1ocaA16 GLU 43 HG3 -0.21 -0.03 0.17 -0.04 2.34 2.23 1ocaA16 LYS 44 H -0.39 0.11 -0.26 -0.55 8.42 7.32 1ocaA16 LYS 44 HA -0.32 0.10 0.44 -0.75 4.32 3.78 1ocaA16 LYS 44 HB2 -1.19 0.12 0.02 -0.04 1.87 0.77 1ocaA16 LYS 44 HB3 -1.52 0.03 0.11 -0.04 1.79 0.37 1ocaA16 LYS 44 HG2 -0.33 -0.09 0.01 -0.04 1.46 1.01 1ocaA16 LYS 44 HG3 -0.36 -0.03 0.01 -0.04 1.46 1.04 1ocaA16 LYS 44 HD2 -0.14 0.05 0.05 -0.04 1.69 1.61 1ocaA16 LYS 44 HD3 -0.20 0.04 -0.01 -0.04 1.68 1.46 1ocaA16 LYS 44 HE2 -0.16 -0.06 -0.01 -0.04 2.99 2.72 1ocaA16 LYS 44 HE3 -0.11 -0.01 0.01 -0.04 2.99 2.84 1ocaA16 GLY 45 H -0.25 0.38 -0.65 -0.55 8.43 7.36 1ocaA16 GLY 45 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 1ocaA16 GLY 45 HA3 -0.01 0.05 0.64 -0.51 4.01 4.19 1ocaA16 PHE 46 H -0.59 0.13 -0.40 -0.55 8.34 6.92 1ocaA16 PHE 46 HA -0.05 0.19 0.53 -0.75 4.62 4.54 1ocaA16 PHE 46 HB2 -0.06 -0.08 0.10 -0.04 3.15 3.07 1ocaA16 PHE 46 HB3 0.07 0.12 -0.05 -0.04 3.06 3.16 1ocaA16 PHE 46 HD2 -0.49 0.01 -0.27 -0.04 7.28 6.49 1ocaA16 PHE 46 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 1ocaA16 PHE 46 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 1ocaA16 GLY 47 H -0.11 0.36 0.22 -0.55 8.43 8.36 1ocaA16 GLY 47 HA2 -0.44 -0.03 0.50 -0.51 4.01 3.53 1ocaA16 GLY 47 HA3 -0.22 0.11 0.50 -0.51 4.01 3.89 1ocaA16 TYR 48 H 0.08 0.79 0.26 -0.55 8.29 8.87 1ocaA16 TYR 48 HA 0.13 0.06 0.13 -0.75 4.56 4.12 1ocaA16 TYR 48 HB2 0.04 0.01 -0.02 -0.04 3.06 3.05 1ocaA16 TYR 48 HB3 0.15 0.08 -0.05 -0.04 2.98 3.11 1ocaA16 TYR 48 HD2 0.07 0.10 -0.17 -0.04 7.15 7.11 1ocaA16 TYR 48 HE2 -0.23 0.12 -0.09 -0.04 6.85 6.61 1ocaA16 LYS 49 H 0.02 0.09 -0.50 -0.55 8.42 7.48 1ocaA16 LYS 49 HA -0.03 -0.07 0.25 -0.75 4.32 3.72 1ocaA16 LYS 49 HB2 -0.06 -0.00 -0.09 -0.04 1.87 1.68 1ocaA16 LYS 49 HB3 -0.02 0.07 -0.02 -0.04 1.79 1.78 1ocaA16 LYS 49 HG2 -0.02 0.13 -0.14 -0.04 1.46 1.39 1ocaA16 LYS 49 HG3 -0.05 -0.17 -0.11 -0.04 1.46 1.09 1ocaA16 LYS 49 HD2 -0.04 0.04 -0.02 -0.04 1.69 1.62 1ocaA16 LYS 49 HD3 -0.03 -0.01 0.06 -0.04 1.68 1.65 1ocaA16 LYS 49 HE2 -0.17 -0.12 0.06 -0.04 2.99 2.72 1ocaA16 LYS 49 HE3 -0.11 0.05 -0.09 -0.04 2.99 2.80 1ocaA16 GLY 50 H -0.03 0.23 0.22 -0.55 8.43 8.30 1ocaA16 GLY 50 HA2 0.00 0.07 0.35 -0.51 4.01 3.93 1ocaA16 GLY 50 HA3 0.02 0.10 0.42 -0.51 4.01 4.04 1ocaA16 SER 51 H -0.14 0.47 -0.18 -0.55 8.46 8.06 1ocaA16 SER 51 HA 0.31 0.13 0.09 -0.75 4.49 4.26 1ocaA16 SER 51 HB2 -0.13 -0.16 0.09 -0.04 3.95 3.70 1ocaA16 SER 51 HB3 0.29 0.18 -0.09 -0.04 3.93 4.27 1ocaA16 CYS 52 H -0.18 -0.03 0.05 -0.55 8.50 7.79 1ocaA16 CYS 52 HA 0.10 0.06 0.46 -0.75 4.58 4.45 1ocaA16 CYS 52 HB2 0.13 0.13 0.25 -0.04 2.97 3.44 1ocaA16 CYS 52 HB3 0.27 0.02 0.20 -0.04 2.97 3.42 1ocaA16 PHE 53 H 0.31 0.73 0.18 -0.55 8.34 9.02 1ocaA16 PHE 53 HA -0.20 0.02 0.85 -0.75 4.62 4.53 1ocaA16 PHE 53 HB2 0.02 0.02 0.12 -0.04 3.15 3.26 1ocaA16 PHE 53 HB3 -0.04 0.05 -0.01 -0.04 3.06 3.03 1ocaA16 PHE 53 HD2 0.02 0.08 -0.33 -0.04 7.28 7.01 1ocaA16 PHE 53 HE2 0.24 0.02 -0.25 -0.04 7.38 7.34 1ocaA16 PHE 53 HZ 0.02 -0.00 -0.15 -0.04 7.32 7.15 1ocaA16 HIS 54 H -1.20 0.14 -0.04 -0.55 8.41 6.77 1ocaA16 HIS 54 HA 0.11 0.11 0.24 -0.75 4.63 4.34 1ocaA16 HIS 54 HB2 0.06 0.05 -0.13 -0.04 3.26 3.20 1ocaA16 HIS 54 HB3 0.09 0.17 -0.02 -0.04 3.20 3.40 1ocaA16 HIS 54 HD2 0.02 0.09 -0.26 -0.04 6.97 6.78 1ocaA16 HIS 54 HE1 0.04 -0.38 -0.06 -0.04 7.75 7.31 1ocaA16 ARG 55 H -0.09 0.20 -0.33 -0.55 8.46 7.68 1ocaA16 ARG 55 HA 0.08 0.29 0.82 -0.75 4.34 4.77 1ocaA16 ARG 55 HB2 0.19 -0.04 -0.28 -0.04 1.90 1.73 1ocaA16 ARG 55 HB3 0.08 -0.14 0.14 -0.04 1.80 1.83 1ocaA16 ARG 55 HG2 0.07 -0.02 -0.04 -0.04 1.67 1.65 1ocaA16 ARG 55 HG3 0.06 -0.02 -0.06 -0.04 1.67 1.62 1ocaA16 ARG 55 HD2 0.09 0.13 -0.03 -0.04 3.22 3.36 1ocaA16 ARG 55 HD3 0.11 -0.02 -0.13 -0.04 3.22 3.14 1ocaA16 ILE 56 H 0.06 0.80 0.10 -0.55 8.25 8.66 1ocaA16 ILE 56 HA 0.07 0.01 0.83 -0.75 4.18 4.34 1ocaA16 ILE 56 HB 0.06 0.07 0.11 -0.04 1.89 2.10 1ocaA16 ILE 56 HG12 0.05 -0.10 -0.22 -0.04 1.49 1.18 1ocaA16 ILE 56 HG13 0.07 0.17 -0.13 -0.04 1.21 1.28 1ocaA16 ILE 56 HG23 0.05 0.02 -0.25 -0.04 0.93 0.71 1ocaA16 ILE 56 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 1ocaA16 ILE 57 H 0.10 0.63 0.25 -0.55 8.25 8.69 1ocaA16 ILE 57 HA 0.03 0.06 0.78 -0.75 4.18 4.30 1ocaA16 ILE 57 HB 0.22 -0.03 0.23 -0.04 1.89 2.27 1ocaA16 ILE 57 HG12 0.01 -0.03 -0.34 -0.04 1.49 1.09 1ocaA16 ILE 57 HG13 0.07 -0.02 -0.41 -0.04 1.21 0.81 1ocaA16 ILE 57 HG23 -0.16 0.04 -0.02 -0.04 0.93 0.74 1ocaA16 ILE 57 HD13 0.01 0.02 -0.10 -0.04 0.88 0.78 1ocaA16 PRO 58 HA 0.06 -0.10 0.26 -0.51 4.44 4.15 1ocaA16 PRO 58 HB2 0.02 0.03 -0.05 -0.04 2.28 2.24 1ocaA16 PRO 58 HB3 0.02 0.10 0.00 -0.04 2.02 2.10 1ocaA16 PRO 58 HG2 0.01 0.16 -0.04 -0.04 2.03 2.12 1ocaA16 PRO 58 HG3 0.01 0.19 -0.08 -0.04 2.03 2.11 1ocaA16 PRO 58 HD2 0.02 -0.02 -0.20 -0.04 3.68 3.44 1ocaA16 PRO 58 HD3 0.04 0.10 -0.21 -0.04 3.65 3.54 1ocaA16 GLY 59 H 0.09 0.05 0.18 -0.55 8.43 8.21 1ocaA16 GLY 59 HA2 0.10 0.07 0.34 -0.51 4.01 4.01 1ocaA16 GLY 59 HA3 0.10 0.13 0.54 -0.51 4.01 4.27 1ocaA16 PHE 60 H 0.24 0.20 -0.04 -0.55 8.34 8.18 1ocaA16 PHE 60 HA 0.31 0.12 0.71 -0.75 4.62 5.00 1ocaA16 PHE 60 HB2 0.05 0.08 -0.29 -0.04 3.15 2.95 1ocaA16 PHE 60 HB3 0.06 0.08 0.11 -0.04 3.06 3.28 1ocaA16 PHE 60 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 1ocaA16 PHE 60 HE2 -0.49 -0.00 -0.07 -0.04 7.38 6.77 1ocaA16 PHE 60 HZ -0.06 0.01 -0.08 -0.04 7.32 7.15 1ocaA16 MET 61 H 0.34 0.52 0.28 -0.55 8.47 9.06 1ocaA16 MET 61 HA 0.10 -0.00 0.53 -0.75 4.52 4.39 1ocaA16 MET 61 HB2 0.11 -0.01 0.01 -0.04 2.15 2.22 1ocaA16 MET 61 HB3 -0.17 0.05 -0.03 -0.04 2.03 1.84 1ocaA16 MET 61 HG2 -0.41 0.02 -0.16 -0.04 2.63 2.03 1ocaA16 MET 61 HG3 0.22 -0.01 -0.09 -0.04 2.56 2.64 1ocaA16 MET 61 HE3 0.09 0.01 -0.08 -0.04 2.10 2.08 1ocaA16 CYS 62 H 0.14 0.58 0.20 -0.55 8.50 8.87 1ocaA16 CYS 62 HA 0.07 0.28 0.98 -0.75 4.58 5.16 1ocaA16 CYS 62 HB2 0.08 -0.10 0.16 -0.04 2.97 3.07 1ocaA16 CYS 62 HB3 0.04 0.07 -0.03 -0.04 2.97 3.02 1ocaA16 GLN 63 H 0.03 0.75 0.21 -0.55 8.47 8.91 1ocaA16 GLN 63 HA -0.07 0.15 0.72 -0.75 4.36 4.40 1ocaA16 GLN 63 HB2 0.03 0.06 0.13 -0.04 2.15 2.32 1ocaA16 GLN 63 HB3 0.01 -0.12 0.07 -0.04 2.02 1.93 1ocaA16 GLN 63 HG2 0.14 -0.05 0.03 -0.04 2.40 2.47 1ocaA16 GLN 63 HG3 0.05 0.06 0.09 -0.04 2.39 2.55 1ocaA16 GLN 63 HE21 0.07 0.01 0.01 -0.04 6.97 7.02 1ocaA16 GLN 63 HE22 0.06 0.08 0.03 -0.04 7.69 7.81 1ocaA16 GLY 64 H -0.56 0.78 0.42 -0.55 8.43 8.52 1ocaA16 GLY 64 HA2 -0.51 0.10 0.65 -0.51 4.01 3.74 1ocaA16 GLY 64 HA3 -0.85 0.05 0.27 -0.51 4.01 2.96 1ocaA16 GLY 65 H -0.43 0.25 0.08 -0.55 8.43 7.79 1ocaA16 GLY 65 HA2 -0.32 0.06 0.27 -0.51 4.01 3.52 1ocaA16 GLY 65 HA3 0.16 0.26 0.61 -0.51 4.01 4.53 1ocaA16 ASP 66 H 0.36 0.15 -0.29 -0.55 8.40 8.06 1ocaA16 ASP 66 HA -0.06 -0.05 0.31 -0.75 4.63 4.07 1ocaA16 ASP 66 HB2 -0.24 0.12 -0.06 -0.04 2.71 2.49 1ocaA16 ASP 66 HB3 -0.27 0.21 0.10 -0.04 2.70 2.69 1ocaA16 PHE 67 H -0.04 0.24 0.34 -0.55 8.34 8.33 1ocaA16 PHE 67 HA -0.01 0.26 0.66 -0.75 4.62 4.77 1ocaA16 PHE 67 HB2 0.17 0.22 0.14 -0.04 3.15 3.64 1ocaA16 PHE 67 HB3 0.23 -0.04 -0.18 -0.04 3.06 3.03 1ocaA16 PHE 67 HD2 0.13 0.18 0.06 -0.04 7.28 7.61 1ocaA16 PHE 67 HE2 -0.16 0.08 0.00 -0.04 7.38 7.26 1ocaA16 PHE 67 HZ -0.05 0.11 -0.07 -0.04 7.32 7.26 1ocaA16 THR 68 H -0.48 -0.32 -0.14 -0.55 8.28 6.79 1ocaA16 THR 68 HA 0.02 0.33 0.79 -0.75 4.39 4.77 1ocaA16 THR 68 HB -0.16 0.11 -0.05 -0.04 4.32 4.18 1ocaA16 THR 68 HG23 -0.43 0.03 -0.16 -0.04 1.22 0.62 1ocaA16 ARG 69 H -0.29 -0.19 0.05 -0.55 8.46 7.49 1ocaA16 ARG 69 HA -0.03 0.32 0.65 -0.75 4.34 4.53 1ocaA16 ARG 69 HB2 -0.14 -0.41 0.05 -0.04 1.90 1.36 1ocaA16 ARG 69 HB3 -0.08 0.17 0.08 -0.04 1.80 1.94 1ocaA16 ARG 69 HG2 -0.20 -0.28 -0.27 -0.04 1.67 0.89 1ocaA16 ARG 69 HG3 -0.11 0.19 -0.11 -0.04 1.67 1.59 1ocaA16 ARG 69 HD2 -0.07 0.07 -0.08 -0.04 3.22 3.09 1ocaA16 ARG 69 HD3 -0.13 -0.09 -0.32 -0.04 3.22 2.64 1ocaA16 HIS 70 H -0.38 -0.20 -0.09 -0.55 8.41 7.20 1ocaA16 HIS 70 HA -0.05 0.09 0.23 -0.75 4.63 4.15 1ocaA16 HIS 70 HB2 -0.00 0.15 -0.18 -0.04 3.26 3.19 1ocaA16 HIS 70 HB3 0.04 0.05 0.12 -0.04 3.20 3.37 1ocaA16 HIS 70 HD2 -0.00 0.16 -0.64 -0.04 6.97 6.44 1ocaA16 HIS 70 HE1 0.12 -0.01 0.00 -0.04 7.75 7.82 1ocaA16 ASN 71 H -0.19 -0.27 -0.50 -0.55 8.53 7.03 1ocaA16 ASN 71 HA -0.06 0.30 0.71 -0.75 4.76 4.95 1ocaA16 ASN 71 HB2 -0.03 0.05 0.08 -0.04 2.88 2.94 1ocaA16 ASN 71 HB3 -0.02 0.17 -0.07 -0.04 2.79 2.83 1ocaA16 ASN 71 HD21 -0.02 0.22 0.03 -0.04 7.03 7.22 1ocaA16 ASN 71 HD22 -0.04 -0.04 0.00 -0.04 7.74 7.62 1ocaA16 GLY 72 H -0.38 -0.21 -0.03 -0.55 8.43 7.27 1ocaA16 GLY 72 HA2 -0.25 -0.03 0.17 -0.51 4.01 3.39 1ocaA16 GLY 72 HA3 -0.07 0.31 0.68 -0.51 4.01 4.43 1ocaA16 THR 73 H -0.12 -0.07 -0.07 -0.55 8.28 7.48 1ocaA16 THR 73 HA -0.03 0.24 0.71 -0.75 4.39 4.55 1ocaA16 THR 73 HB -0.04 0.13 0.04 -0.04 4.32 4.40 1ocaA16 THR 73 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.12 1ocaA16 GLY 74 H -0.15 -0.24 -0.03 -0.55 8.43 7.47 1ocaA16 GLY 74 HA2 -0.19 -0.23 0.32 -0.51 4.01 3.40 1ocaA16 GLY 74 HA3 -0.08 0.13 0.34 -0.51 4.01 3.89 1ocaA16 GLY 75 H -0.36 0.01 0.14 -0.55 8.43 7.68 1ocaA16 GLY 75 HA2 -0.25 0.13 0.46 -0.51 4.01 3.83 1ocaA16 GLY 75 HA3 -0.48 0.04 0.39 -0.51 4.01 3.45 1ocaA16 LYS 76 H -0.06 0.12 0.19 -0.55 8.42 8.11 1ocaA16 LYS 76 HA 0.05 0.03 0.58 -0.75 4.32 4.22 1ocaA16 LYS 76 HB2 0.07 0.18 0.27 -0.04 1.87 2.36 1ocaA16 LYS 76 HB3 -0.00 0.12 -0.13 -0.04 1.79 1.74 1ocaA16 LYS 76 HG2 0.09 -0.04 -0.11 -0.04 1.46 1.36 1ocaA16 LYS 76 HG3 0.03 0.14 -0.07 -0.04 1.46 1.51 1ocaA16 LYS 76 HD2 -0.08 0.07 -0.12 -0.04 1.69 1.52 1ocaA16 LYS 76 HD3 -0.11 -0.04 -0.36 -0.04 1.68 1.12 1ocaA16 LYS 76 HE2 -0.24 0.02 -0.06 -0.04 2.99 2.68 1ocaA16 LYS 76 HE3 -0.33 -0.19 -0.02 -0.04 2.99 2.41 1ocaA16 SER 77 H 0.17 0.47 0.22 -0.55 8.46 8.77 1ocaA16 SER 77 HA 0.30 0.25 0.64 -0.75 4.49 4.93 1ocaA16 SER 77 HB2 0.36 -0.05 0.09 -0.04 3.95 4.31 1ocaA16 SER 77 HB3 0.48 0.08 -0.06 -0.04 3.93 4.40 1ocaA16 ILE 78 H 0.24 0.11 0.13 -0.55 8.25 8.18 1ocaA16 ILE 78 HA 0.25 0.24 0.79 -0.75 4.18 4.70 1ocaA16 ILE 78 HB 0.01 0.05 0.10 -0.04 1.89 2.01 1ocaA16 ILE 78 HG12 0.15 -0.11 0.09 -0.04 1.49 1.58 1ocaA16 ILE 78 HG13 -0.18 0.06 -0.25 -0.04 1.21 0.80 1ocaA16 ILE 78 HG23 0.10 0.01 0.04 -0.04 0.93 1.04 1ocaA16 ILE 78 HD13 -0.10 0.02 -0.04 -0.04 0.88 0.72 1ocaA16 TYR 79 H 0.28 -0.06 -0.06 -0.55 8.29 7.90 1ocaA16 TYR 79 HA -0.02 0.15 0.44 -0.75 4.56 4.38 1ocaA16 TYR 79 HB2 -0.12 -0.06 0.01 -0.04 3.06 2.84 1ocaA16 TYR 79 HB3 -0.06 0.06 -0.02 -0.04 2.98 2.92 1ocaA16 TYR 79 HD2 -0.15 -0.04 0.01 -0.04 7.15 6.93 1ocaA16 TYR 79 HE2 -0.14 0.01 -0.01 -0.04 6.85 6.67 1ocaA16 GLY 80 H 0.18 0.03 -0.32 -0.55 8.43 7.78 1ocaA16 GLY 80 HA2 0.09 0.12 0.34 -0.51 4.01 4.05 1ocaA16 GLY 80 HA3 0.11 0.09 0.14 -0.51 4.01 3.84 1ocaA16 GLU 81 H 0.09 0.33 0.07 -0.55 8.60 8.54 1ocaA16 GLU 81 HA 0.09 -0.14 0.92 -0.75 4.29 4.41 1ocaA16 GLU 81 HB2 0.04 0.03 -0.05 -0.04 2.09 2.07 1ocaA16 GLU 81 HB3 0.04 0.03 0.14 -0.04 1.99 2.15 1ocaA16 GLU 81 HG2 0.02 0.03 -0.14 -0.04 2.34 2.22 1ocaA16 GLU 81 HG3 0.03 -0.05 0.15 -0.04 2.34 2.42 1ocaA16 LYS 82 H 0.11 -0.03 0.04 -0.55 8.42 7.98 1ocaA16 LYS 82 HA 0.01 0.23 0.18 -0.75 4.32 3.99 1ocaA16 LYS 82 HB2 -0.02 -0.08 0.03 -0.04 1.87 1.76 1ocaA16 LYS 82 HB3 0.02 -0.02 -0.12 -0.04 1.79 1.63 1ocaA16 LYS 82 HG2 0.05 0.02 -0.02 -0.04 1.46 1.47 1ocaA16 LYS 82 HG3 0.01 0.06 -0.18 -0.04 1.46 1.32 1ocaA16 LYS 82 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1ocaA16 LYS 82 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1ocaA16 LYS 82 HE2 0.03 0.20 0.04 -0.04 2.99 3.22 1ocaA16 LYS 82 HE3 0.03 -0.06 0.03 -0.04 2.99 2.95 1ocaA16 PHE 83 H -0.20 0.34 0.12 -0.55 8.34 8.05 1ocaA16 PHE 83 HA -0.03 0.20 0.16 -0.75 4.62 4.19 1ocaA16 PHE 83 HB2 -0.11 -0.08 0.14 -0.04 3.15 3.05 1ocaA16 PHE 83 HB3 -0.09 0.07 0.07 -0.04 3.06 3.07 1ocaA16 PHE 83 HD2 -0.08 0.03 -0.18 -0.04 7.28 7.01 1ocaA16 PHE 83 HE2 -0.07 -0.05 -0.14 -0.04 7.38 7.08 1ocaA16 PHE 83 HZ -0.13 0.02 -0.12 -0.04 7.32 7.05 1ocaA16 GLU 84 H 0.15 0.14 0.07 -0.55 8.60 8.41 1ocaA16 GLU 84 HA -0.01 0.09 0.56 -0.75 4.29 4.17 1ocaA16 GLU 84 HB2 0.01 0.08 -0.05 -0.04 2.09 2.10 1ocaA16 GLU 84 HB3 0.03 0.09 0.08 -0.04 1.99 2.15 1ocaA16 GLU 84 HG2 0.07 -0.10 -0.05 -0.04 2.34 2.21 1ocaA16 GLU 84 HG3 0.02 0.10 -0.03 -0.04 2.34 2.38 1ocaA16 ASP 85 H -0.04 0.21 0.14 -0.55 8.40 8.16 1ocaA16 ASP 85 HA -0.22 0.02 0.61 -0.75 4.63 4.29 1ocaA16 ASP 85 HB2 0.01 0.07 0.18 -0.04 2.71 2.93 1ocaA16 ASP 85 HB3 -0.52 0.06 -0.03 -0.04 2.70 2.17 1ocaA16 GLU 86 H -0.12 0.20 0.16 -0.55 8.60 8.30 1ocaA16 GLU 86 HA -0.03 0.05 0.06 -0.75 4.29 3.62 1ocaA16 GLU 86 HB2 0.07 -0.00 0.16 -0.04 2.09 2.27 1ocaA16 GLU 86 HB3 -0.05 -0.00 0.19 -0.04 1.99 2.09 1ocaA16 GLU 86 HG2 -0.03 0.17 -0.08 -0.04 2.34 2.36 1ocaA16 GLU 86 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 1ocaA16 ASN 87 H -0.26 0.13 0.04 -0.55 8.53 7.89 1ocaA16 ASN 87 HA -0.17 0.13 0.16 -0.75 4.76 4.13 1ocaA16 ASN 87 HB2 -0.01 -0.12 0.10 -0.04 2.88 2.82 1ocaA16 ASN 87 HB3 -0.03 0.21 0.38 -0.04 2.79 3.31 1ocaA16 ASN 87 HD21 -0.08 -0.15 0.06 -0.04 7.03 6.82 1ocaA16 ASN 87 HD22 -0.03 0.57 0.07 -0.04 7.74 8.31 1ocaA16 PHE 88 H 0.14 0.25 0.06 -0.55 8.34 8.23 1ocaA16 PHE 88 HA -0.02 0.14 0.44 -0.75 4.62 4.43 1ocaA16 PHE 88 HB2 -0.01 0.05 0.06 -0.04 3.15 3.22 1ocaA16 PHE 88 HB3 -0.00 0.01 0.15 -0.04 3.06 3.17 1ocaA16 PHE 88 HD2 0.01 0.06 -0.02 -0.04 7.28 7.29 1ocaA16 PHE 88 HE2 -0.00 0.01 -0.30 -0.04 7.38 7.05 1ocaA16 PHE 88 HZ -0.02 -0.05 -0.11 -0.04 7.32 7.09 1ocaA16 ILE 89 H 0.01 0.10 -0.46 -0.55 8.25 7.35 1ocaA16 ILE 89 HA 0.00 0.07 0.42 -0.75 4.18 3.92 1ocaA16 ILE 89 HB -0.06 -0.05 0.07 -0.04 1.89 1.81 1ocaA16 ILE 89 HG12 -0.00 0.00 0.03 -0.04 1.49 1.49 1ocaA16 ILE 89 HG13 -0.02 -0.07 -0.04 -0.04 1.21 1.04 1ocaA16 ILE 89 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.73 1ocaA16 ILE 89 HD13 -0.02 0.03 0.04 -0.04 0.88 0.89 1ocaA16 LEU 90 H -0.08 0.10 -0.12 -0.55 8.37 7.72 1ocaA16 LEU 90 HA -0.18 0.03 0.42 -0.75 4.35 3.86 1ocaA16 LEU 90 HB2 -0.15 0.03 0.18 -0.04 1.64 1.67 1ocaA16 LEU 90 HB3 -0.28 0.03 0.01 -0.04 1.64 1.36 1ocaA16 LEU 90 HG -0.21 -0.06 0.01 -0.04 1.64 1.34 1ocaA16 LEU 90 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.71 1ocaA16 LEU 90 HD23 -0.71 0.00 -0.04 -0.04 0.89 0.11 1ocaA16 LYS 91 H -0.11 0.14 0.25 -0.55 8.42 8.15 1ocaA16 LYS 91 HA -0.03 0.11 0.71 -0.75 4.32 4.35 1ocaA16 LYS 91 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.84 1ocaA16 LYS 91 HB3 -0.01 0.00 -0.03 -0.04 1.79 1.72 1ocaA16 LYS 91 HG2 0.01 0.05 -0.01 -0.04 1.46 1.46 1ocaA16 LYS 91 HG3 -0.02 0.14 0.08 -0.04 1.46 1.61 1ocaA16 LYS 91 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 1ocaA16 LYS 91 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1ocaA16 LYS 91 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 1ocaA16 LYS 91 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1ocaA16 HIS 92 H 0.09 0.17 0.02 -0.55 8.41 8.14 1ocaA16 HIS 92 HA -0.08 0.06 0.56 -0.75 4.63 4.42 1ocaA16 HIS 92 HB2 -0.17 0.02 -0.12 -0.04 3.26 2.95 1ocaA16 HIS 92 HB3 -0.18 -0.09 -0.00 -0.04 3.20 2.88 1ocaA16 HIS 92 HD2 -0.05 -0.04 -0.12 -0.04 6.97 6.71 1ocaA16 HIS 92 HE1 0.15 0.18 -0.14 -0.04 7.75 7.89 1ocaA16 THR 93 H -0.06 0.37 0.13 -0.55 8.28 8.17 1ocaA16 THR 93 HA -0.02 0.06 0.17 -0.75 4.39 3.84 1ocaA16 THR 93 HB -0.02 0.03 0.02 -0.04 4.32 4.31 1ocaA16 THR 93 HG23 -0.06 0.03 -0.01 -0.04 1.22 1.14 1ocaA16 GLY 94 H -0.02 0.14 -0.17 -0.55 8.43 7.83 1ocaA16 GLY 94 HA2 -0.02 -0.04 0.22 -0.51 4.01 3.66 1ocaA16 GLY 94 HA3 -0.01 0.16 0.29 -0.51 4.01 3.94 1ocaA16 PRO 95 HA 0.00 0.05 0.18 -0.51 4.44 4.16 1ocaA16 PRO 95 HB2 0.02 0.06 -0.18 -0.04 2.28 2.13 1ocaA16 PRO 95 HB3 0.03 0.02 -0.49 -0.04 2.02 1.54 1ocaA16 PRO 95 HG2 0.02 0.07 -0.05 -0.04 2.03 2.03 1ocaA16 PRO 95 HG3 0.04 0.09 -0.10 -0.04 2.03 2.02 1ocaA16 PRO 95 HD2 0.01 0.17 0.08 -0.04 3.68 3.90 1ocaA16 PRO 95 HD3 0.01 0.01 -0.11 -0.04 3.65 3.52 1ocaA16 GLY 96 H -0.01 0.68 0.38 -0.55 8.43 8.94 1ocaA16 GLY 96 HA2 -0.03 -0.05 0.40 -0.51 4.01 3.82 1ocaA16 GLY 96 HA3 -0.01 0.14 0.71 -0.51 4.01 4.34 1ocaA16 ILE 97 H -0.05 0.22 0.06 -0.55 8.25 7.94 1ocaA16 ILE 97 HA -0.12 0.17 0.99 -0.75 4.18 4.47 1ocaA16 ILE 97 HB -0.05 0.08 0.19 -0.04 1.89 2.07 1ocaA16 ILE 97 HG12 -0.02 0.13 -0.14 -0.04 1.49 1.41 1ocaA16 ILE 97 HG13 -0.03 -0.27 0.12 -0.04 1.21 1.00 1ocaA16 ILE 97 HG23 -0.13 -0.00 0.07 -0.04 0.93 0.83 1ocaA16 ILE 97 HD13 0.06 0.03 0.08 -0.04 0.88 1.01 1ocaA16 LEU 98 H -0.31 0.62 0.25 -0.55 8.37 8.39 1ocaA16 LEU 98 HA -0.43 0.25 0.95 -0.75 4.35 4.36 1ocaA16 LEU 98 HB2 -0.67 -0.05 -0.55 -0.04 1.64 0.33 1ocaA16 LEU 98 HB3 -0.99 -0.12 -0.12 -0.04 1.64 0.37 1ocaA16 LEU 98 HG -0.43 0.13 -0.10 -0.04 1.64 1.20 1ocaA16 LEU 98 HD13 -1.29 0.01 -0.24 -0.04 0.93 -0.63 1ocaA16 LEU 98 HD23 -1.26 0.00 -0.22 -0.04 0.89 -0.63 1ocaA16 SER 99 H -0.71 0.71 0.30 -0.55 8.46 8.21 1ocaA16 SER 99 HA -0.32 0.10 0.99 -0.75 4.49 4.51 1ocaA16 SER 99 HB2 -0.35 -0.04 -0.36 -0.04 3.95 3.16 1ocaA16 SER 99 HB3 -1.40 0.04 -0.16 -0.04 3.93 2.37 1ocaA16 MET 100 H 0.15 0.67 0.18 -0.55 8.47 8.92 1ocaA16 MET 100 HA 0.21 0.20 0.57 -0.75 4.52 4.75 1ocaA16 MET 100 HB2 -0.02 0.02 0.09 -0.04 2.15 2.19 1ocaA16 MET 100 HB3 0.09 -0.11 0.27 -0.04 2.03 2.24 1ocaA16 MET 100 HG2 -0.20 -0.07 -0.03 -0.04 2.63 2.29 1ocaA16 MET 100 HG3 0.01 -0.05 -0.34 -0.04 2.56 2.14 1ocaA16 MET 100 HE3 -0.23 0.03 -0.13 -0.04 2.10 1.74 1ocaA16 ALA 101 H 0.13 0.52 0.02 -0.55 8.40 8.53 1ocaA16 ALA 101 HA 0.02 0.07 0.62 -0.75 4.34 4.30 1ocaA16 ALA 101 HB3 0.14 -0.00 -0.14 -0.04 1.41 1.37 1ocaA16 ASN 102 H 0.51 0.22 0.11 -0.55 8.53 8.82 1ocaA16 ASN 102 HA 0.04 0.24 0.67 -0.75 4.76 4.96 1ocaA16 ASN 102 HB2 0.01 -0.02 -0.05 -0.04 2.88 2.79 1ocaA16 ASN 102 HB3 0.01 -0.13 -0.11 -0.04 2.79 2.52 1ocaA16 ASN 102 HD21 0.04 -0.27 -0.02 -0.04 7.03 6.74 1ocaA16 ASN 102 HD22 -0.02 0.43 -0.02 -0.04 7.74 8.09 1ocaA16 ALA 103 H 0.03 0.22 0.06 -0.55 8.40 8.17 1ocaA16 ALA 103 HA 0.07 0.17 0.68 -0.75 4.34 4.51 1ocaA16 ALA 103 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1ocaA16 GLY 104 H 0.04 0.03 -0.24 -0.55 8.43 7.72 1ocaA16 GLY 104 HA2 -0.00 0.06 0.30 -0.51 4.01 3.85 1ocaA16 GLY 104 HA3 0.01 0.21 0.46 -0.51 4.01 4.18 1ocaA16 PRO 105 HA 0.05 -0.02 0.25 -0.51 4.44 4.21 1ocaA16 PRO 105 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 1ocaA16 PRO 105 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1ocaA16 PRO 105 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1ocaA16 PRO 105 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 1ocaA16 PRO 105 HD2 0.00 0.14 0.16 -0.04 3.68 3.95 1ocaA16 PRO 105 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 1ocaA16 ASN 106 H 0.06 0.06 0.21 -0.55 8.53 8.31 1ocaA16 ASN 106 HA -0.02 -0.23 0.48 -0.75 4.76 4.24 1ocaA16 ASN 106 HB2 0.02 0.23 0.01 -0.04 2.88 3.10 1ocaA16 ASN 106 HB3 0.01 -0.00 0.18 -0.04 2.79 2.93 1ocaA16 ASN 106 HD21 0.04 0.09 -0.09 -0.04 7.03 7.03 1ocaA16 ASN 106 HD22 0.07 0.04 -0.01 -0.04 7.74 7.80 1ocaA16 THR 107 H -0.05 -0.00 0.00 -0.55 8.28 7.67 1ocaA16 THR 107 HA -0.06 0.18 0.50 -0.75 4.39 4.25 1ocaA16 THR 107 HB -0.02 -0.01 0.11 -0.04 4.32 4.37 1ocaA16 THR 107 HG23 -0.00 0.07 -0.32 -0.04 1.22 0.93 1ocaA16 ASN 108 H -0.32 0.55 0.02 -0.55 8.53 8.24 1ocaA16 ASN 108 HA -0.30 0.04 0.40 -0.75 4.76 4.14 1ocaA16 ASN 108 HB2 -1.42 0.08 -0.10 -0.04 2.88 1.39 1ocaA16 ASN 108 HB3 -2.02 0.04 -0.10 -0.04 2.79 0.66 1ocaA16 ASN 108 HD21 -0.21 -0.09 -0.04 -0.04 7.03 6.66 1ocaA16 ASN 108 HD22 -0.18 -0.05 0.04 -0.04 7.74 7.51 1ocaA16 GLY 109 H -0.13 0.18 0.04 -0.55 8.43 7.98 1ocaA16 GLY 109 HA2 0.08 0.04 0.57 -0.51 4.01 4.18 1ocaA16 GLY 109 HA3 0.02 0.07 0.19 -0.51 4.01 3.78 1ocaA16 SER 110 H 0.08 0.13 0.04 -0.55 8.46 8.16 1ocaA16 SER 110 HA 0.29 0.17 0.76 -0.75 4.49 4.96 1ocaA16 SER 110 HB2 0.08 -0.12 -0.05 -0.04 3.95 3.82 1ocaA16 SER 110 HB3 0.39 0.14 0.16 -0.04 3.93 4.58 1ocaA16 GLN 111 H 0.09 0.05 -0.02 -0.55 8.47 8.04 1ocaA16 GLN 111 HA 0.12 0.08 0.40 -0.75 4.36 4.21 1ocaA16 GLN 111 HB2 0.07 0.31 0.11 -0.04 2.15 2.60 1ocaA16 GLN 111 HB3 0.07 0.07 0.07 -0.04 2.02 2.18 1ocaA16 GLN 111 HG2 0.03 -0.20 -0.13 -0.04 2.40 2.06 1ocaA16 GLN 111 HG3 0.02 0.29 -0.34 -0.04 2.39 2.32 1ocaA16 GLN 111 HE21 0.05 0.32 -0.13 -0.04 6.97 7.18 1ocaA16 GLN 111 HE22 0.05 -0.17 -0.19 -0.04 7.69 7.33 1ocaA16 PHE 112 H -0.09 0.68 0.37 -0.55 8.34 8.75 1ocaA16 PHE 112 HA -0.03 0.01 0.88 -0.75 4.62 4.72 1ocaA16 PHE 112 HB2 -0.22 0.02 0.00 -0.04 3.15 2.92 1ocaA16 PHE 112 HB3 -0.11 0.06 -0.27 -0.04 3.06 2.70 1ocaA16 PHE 112 HD2 -0.23 0.08 -0.33 -0.04 7.28 6.76 1ocaA16 PHE 112 HE2 -0.48 -0.02 -0.19 -0.04 7.38 6.65 1ocaA16 PHE 112 HZ 0.18 0.02 -0.17 -0.04 7.32 7.32 1ocaA16 PHE 113 H -0.31 0.62 0.33 -0.55 8.34 8.43 1ocaA16 PHE 113 HA -0.32 0.23 0.37 -0.75 4.62 4.15 1ocaA16 PHE 113 HB2 -0.08 -0.04 -0.26 -0.04 3.15 2.74 1ocaA16 PHE 113 HB3 -0.13 0.07 -0.07 -0.04 3.06 2.90 1ocaA16 PHE 113 HD2 -0.15 0.01 -0.46 -0.04 7.28 6.64 1ocaA16 PHE 113 HE2 -0.46 0.02 -0.28 -0.04 7.38 6.62 1ocaA16 PHE 113 HZ -0.03 0.01 -0.22 -0.04 7.32 7.04 1ocaA16 ILE 114 H 0.13 0.70 0.20 -0.55 8.25 8.73 1ocaA16 ILE 114 HA -0.09 0.19 0.93 -0.75 4.18 4.45 1ocaA16 ILE 114 HB 0.07 -0.06 0.09 -0.04 1.89 1.95 1ocaA16 ILE 114 HG12 0.13 -0.02 -0.08 -0.04 1.49 1.49 1ocaA16 ILE 114 HG13 0.30 0.11 0.02 -0.04 1.21 1.59 1ocaA16 ILE 114 HG23 -0.04 0.03 -0.06 -0.04 0.93 0.82 1ocaA16 ILE 114 HD13 0.19 -0.00 -0.07 -0.04 0.88 0.96 1ocaA16 CYS 115 H -0.06 0.64 0.12 -0.55 8.50 8.66 1ocaA16 CYS 115 HA 0.13 0.11 0.77 -0.75 4.58 4.84 1ocaA16 CYS 115 HB2 -0.02 -0.10 0.22 -0.04 2.97 3.03 1ocaA16 CYS 115 HB3 -0.03 0.14 0.10 -0.04 2.97 3.14 1ocaA16 THR 116 H 0.06 0.52 0.05 -0.55 8.28 8.36 1ocaA16 THR 116 HA 0.04 0.03 0.71 -0.75 4.39 4.42 1ocaA16 THR 116 HB 0.07 0.01 0.04 -0.04 4.32 4.40 1ocaA16 THR 116 HG23 0.05 0.03 -0.29 -0.04 1.22 0.96 1ocaA16 ALA 117 H 0.00 0.19 -0.22 -0.55 8.40 7.82 1ocaA16 ALA 117 HA 0.06 0.12 0.18 -0.75 4.34 3.95 1ocaA16 ALA 117 HB3 0.24 0.09 -0.06 -0.04 1.41 1.64 1ocaA16 LYS 118 H 0.03 0.26 0.03 -0.55 8.42 8.18 1ocaA16 LYS 118 HA -0.11 0.09 0.54 -0.75 4.32 4.09 1ocaA16 LYS 118 HB2 -0.02 0.12 0.08 -0.04 1.87 2.01 1ocaA16 LYS 118 HB3 0.01 -0.01 0.20 -0.04 1.79 1.95 1ocaA16 LYS 118 HG2 -0.06 -0.17 0.00 -0.04 1.46 1.19 1ocaA16 LYS 118 HG3 -0.08 0.26 -0.11 -0.04 1.46 1.49 1ocaA16 LYS 118 HD2 -0.01 0.19 -0.00 -0.04 1.69 1.83 1ocaA16 LYS 118 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1ocaA16 LYS 118 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1ocaA16 LYS 118 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1ocaA16 THR 119 H -0.36 0.32 -0.13 -0.55 8.28 7.56 1ocaA16 THR 119 HA -2.82 0.16 0.45 -0.75 4.39 1.42 1ocaA16 THR 119 HB -1.21 -0.03 0.08 -0.04 4.32 3.13 1ocaA16 THR 119 HG23 -0.40 0.03 -0.04 -0.04 1.22 0.76 1ocaA16 GLU 120 H -0.67 0.71 -0.20 -0.55 8.60 7.90 1ocaA16 GLU 120 HA -0.19 0.01 0.39 -0.75 4.29 3.75 1ocaA16 GLU 120 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 1ocaA16 GLU 120 HB3 -0.07 0.05 0.03 -0.04 1.99 1.96 1ocaA16 GLU 120 HG2 0.16 0.05 0.11 -0.04 2.34 2.63 1ocaA16 GLU 120 HG3 0.19 0.02 -0.11 -0.04 2.34 2.41 1ocaA16 TRP 121 H -0.54 0.05 -0.42 -0.55 7.97 6.51 1ocaA16 TRP 121 HA -0.03 0.16 0.57 -0.75 4.62 4.57 1ocaA16 TRP 121 HB2 -0.01 0.06 0.03 -0.04 3.23 3.26 1ocaA16 TRP 121 HB3 -0.01 0.02 0.05 -0.04 3.23 3.25 1ocaA16 TRP 121 HD1 -0.09 0.04 -0.22 -0.04 7.22 6.91 1ocaA16 TRP 121 HE1 -1.29 0.01 -0.12 -0.04 10.20 8.76 1ocaA16 TRP 121 HE3 -0.02 -0.01 0.03 -0.04 7.59 7.55 1ocaA16 TRP 121 HZ2 -0.64 0.03 -0.06 -0.04 7.44 6.72 1ocaA16 TRP 121 HZ3 -0.01 0.03 0.08 -0.04 7.13 7.19 1ocaA16 TRP 121 HH2 -0.02 0.03 -0.06 -0.04 7.19 7.10 1ocaA16 LEU 122 H -0.68 0.40 -0.33 -0.55 8.37 7.21 1ocaA16 LEU 122 HA -0.03 0.21 0.67 -0.75 4.35 4.44 1ocaA16 LEU 122 HB2 -0.81 0.11 0.02 -0.04 1.64 0.92 1ocaA16 LEU 122 HB3 0.03 -0.08 0.00 -0.04 1.64 1.55 1ocaA16 LEU 122 HG -0.78 -0.08 -0.18 -0.04 1.64 0.56 1ocaA16 LEU 122 HD13 -0.67 -0.01 -0.12 -0.04 0.93 0.09 1ocaA16 LEU 122 HD23 0.16 0.06 -0.21 -0.04 0.89 0.85 1ocaA16 ASP 123 H -0.19 0.19 -0.32 -0.55 8.40 7.53 1ocaA16 ASP 123 HA 0.33 -0.03 0.57 -0.75 4.63 4.74 1ocaA16 ASP 123 HB2 -0.01 0.07 0.21 -0.04 2.71 2.94 1ocaA16 ASP 123 HB3 0.02 0.09 0.05 -0.04 2.70 2.81 1ocaA16 GLY 124 H 0.17 0.17 0.25 -0.55 8.43 8.47 1ocaA16 GLY 124 HA2 -0.64 -0.02 0.33 -0.51 4.01 3.17 1ocaA16 GLY 124 HA3 -0.28 0.11 0.44 -0.51 4.01 3.77 1ocaA16 LYS 125 H 0.04 0.34 -0.62 -0.55 8.42 7.63 1ocaA16 LYS 125 HA -0.12 0.11 0.76 -0.75 4.32 4.32 1ocaA16 LYS 125 HB2 -0.04 0.06 -0.07 -0.04 1.87 1.77 1ocaA16 LYS 125 HB3 -0.28 -0.06 -0.08 -0.04 1.79 1.33 1ocaA16 LYS 125 HG2 -0.04 0.00 -0.02 -0.04 1.46 1.36 1ocaA16 LYS 125 HG3 -0.11 -0.07 0.04 -0.04 1.46 1.28 1ocaA16 LYS 125 HD2 -0.09 0.05 -0.37 -0.04 1.69 1.24 1ocaA16 LYS 125 HD3 -0.03 0.08 -0.11 -0.04 1.68 1.57 1ocaA16 LYS 125 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.86 1ocaA16 LYS 125 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1ocaA16 HIS 126 H 0.29 0.32 0.19 -0.55 8.41 8.67 1ocaA16 HIS 126 HA 0.23 0.14 0.75 -0.75 4.63 5.00 1ocaA16 HIS 126 HB2 0.44 0.01 -0.08 -0.04 3.26 3.59 1ocaA16 HIS 126 HB3 0.36 -0.04 -0.14 -0.04 3.20 3.34 1ocaA16 HIS 126 HD2 0.06 -0.03 -0.15 -0.04 6.97 6.80 1ocaA16 HIS 126 HE1 0.12 0.18 -0.01 -0.04 7.75 7.99 1ocaA16 VAL 127 H 0.22 0.32 0.14 -0.55 8.24 8.37 1ocaA16 VAL 127 HA -0.01 0.21 0.78 -0.75 4.13 4.35 1ocaA16 VAL 127 HB -0.02 -0.06 0.18 -0.04 2.12 2.18 1ocaA16 VAL 127 HG13 -0.12 0.06 -0.03 -0.04 0.97 0.84 1ocaA16 VAL 127 HG23 -0.39 -0.01 -0.13 -0.04 0.95 0.38 1ocaA16 VAL 128 H -0.15 0.33 0.14 -0.55 8.24 8.01 1ocaA16 VAL 128 HA -0.23 0.04 0.76 -0.75 4.13 3.94 1ocaA16 VAL 128 HB -0.22 0.12 0.04 -0.04 2.12 2.02 1ocaA16 VAL 128 HG13 -0.05 0.03 -0.02 -0.04 0.97 0.89 1ocaA16 VAL 128 HG23 -0.75 0.01 -0.26 -0.04 0.95 -0.09 1ocaA16 PHE 129 H -0.35 0.46 0.50 -0.55 8.34 8.40 1ocaA16 PHE 129 HA 0.15 0.11 0.71 -0.75 4.62 4.84 1ocaA16 PHE 129 HB2 0.02 -0.08 0.04 -0.04 3.15 3.08 1ocaA16 PHE 129 HB3 -0.03 0.05 -0.18 -0.04 3.06 2.86 1ocaA16 PHE 129 HD2 -0.09 -0.00 -0.11 -0.04 7.28 7.03 1ocaA16 PHE 129 HE2 -0.33 0.02 -0.34 -0.04 7.38 6.69 1ocaA16 PHE 129 HZ -1.36 0.01 -0.22 -0.04 7.32 5.71 1ocaA16 GLY 130 H -0.50 0.48 0.40 -0.55 8.43 8.26 1ocaA16 GLY 130 HA2 -0.80 0.03 0.64 -0.51 4.01 3.37 1ocaA16 GLY 130 HA3 -0.69 0.07 0.43 -0.51 4.01 3.32 1ocaA16 LYS 131 H -0.47 0.66 0.35 -0.55 8.42 8.40 1ocaA16 LYS 131 HA -0.26 0.11 0.79 -0.75 4.32 4.20 1ocaA16 LYS 131 HB2 -0.30 -0.03 -0.27 -0.04 1.87 1.23 1ocaA16 LYS 131 HB3 -0.24 -0.11 -0.04 -0.04 1.79 1.35 1ocaA16 LYS 131 HG2 -0.03 0.17 -0.33 -0.04 1.46 1.22 1ocaA16 LYS 131 HG3 -0.03 0.13 0.04 -0.04 1.46 1.56 1ocaA16 LYS 131 HD2 0.24 -0.05 -0.07 -0.04 1.69 1.76 1ocaA16 LYS 131 HD3 0.08 -0.07 -0.10 -0.04 1.68 1.55 1ocaA16 LYS 131 HE2 0.07 -0.04 -0.05 -0.04 2.99 2.93 1ocaA16 LYS 131 HE3 0.03 0.11 -0.06 -0.04 2.99 3.04 1ocaA16 VAL 132 H -0.16 0.87 0.21 -0.55 8.24 8.61 1ocaA16 VAL 132 HA 0.23 0.07 0.83 -0.75 4.13 4.50 1ocaA16 VAL 132 HB 0.01 0.04 0.21 -0.04 2.12 2.35 1ocaA16 VAL 132 HG13 0.17 -0.01 -0.23 -0.04 0.97 0.86 1ocaA16 VAL 132 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.84 1ocaA16 LYS 133 H 0.14 0.29 0.42 -0.55 8.42 8.72 1ocaA16 LYS 133 HA 0.03 0.09 0.67 -0.75 4.32 4.36 1ocaA16 LYS 133 HB2 0.08 0.03 -0.02 -0.04 1.87 1.93 1ocaA16 LYS 133 HB3 0.05 -0.01 -0.06 -0.04 1.79 1.72 1ocaA16 LYS 133 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1ocaA16 LYS 133 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 1ocaA16 LYS 133 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1ocaA16 LYS 133 HD3 0.03 0.06 -0.22 -0.04 1.68 1.51 1ocaA16 LYS 133 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1ocaA16 LYS 133 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1ocaA16 GLU 134 H 0.12 0.51 0.24 -0.55 8.60 8.93 1ocaA16 GLU 134 HA 0.06 0.15 0.80 -0.75 4.29 4.54 1ocaA16 GLU 134 HB2 0.05 -0.00 0.00 -0.04 2.09 2.10 1ocaA16 GLU 134 HB3 0.05 0.11 -0.27 -0.04 1.99 1.83 1ocaA16 GLU 134 HG2 0.08 -0.00 0.02 -0.04 2.34 2.39 1ocaA16 GLU 134 HG3 0.07 -0.07 -0.06 -0.04 2.34 2.24 1ocaA16 GLY 135 H 0.06 0.19 0.21 -0.55 8.43 8.33 1ocaA16 GLY 135 HA2 0.06 0.07 0.42 -0.51 4.01 4.05 1ocaA16 GLY 135 HA3 0.08 0.23 0.82 -0.51 4.01 4.64 1ocaA16 MET 136 H 0.06 0.19 -0.04 -0.55 8.47 8.13 1ocaA16 MET 136 HA 0.07 0.08 0.33 -0.75 4.52 4.25 1ocaA16 MET 136 HB2 0.04 0.04 0.07 -0.04 2.15 2.26 1ocaA16 MET 136 HB3 0.04 0.05 -0.08 -0.04 2.03 2.00 1ocaA16 MET 136 HG2 0.05 0.09 -0.05 -0.04 2.63 2.68 1ocaA16 MET 136 HG3 0.03 0.11 -0.03 -0.04 2.56 2.62 1ocaA16 MET 136 HE3 0.03 0.00 -0.06 -0.04 2.10 2.03 1ocaA16 ASN 137 H 0.04 0.06 -0.26 -0.55 8.53 7.82 1ocaA16 ASN 137 HA 0.02 0.11 0.46 -0.75 4.76 4.60 1ocaA16 ASN 137 HB2 0.02 0.08 0.03 -0.04 2.88 2.97 1ocaA16 ASN 137 HB3 0.02 0.04 0.07 -0.04 2.79 2.88 1ocaA16 ASN 137 HD21 0.03 -0.02 0.05 -0.04 7.03 7.05 1ocaA16 ASN 137 HD22 0.03 0.06 0.05 -0.04 7.74 7.84 1ocaA16 ILE 138 H 0.05 0.27 -0.37 -0.55 8.25 7.65 1ocaA16 ILE 138 HA 0.06 0.10 0.43 -0.75 4.18 4.01 1ocaA16 ILE 138 HB 0.07 0.13 0.08 -0.04 1.89 2.13 1ocaA16 ILE 138 HG12 0.06 -0.16 0.07 -0.04 1.49 1.42 1ocaA16 ILE 138 HG13 0.06 0.14 -0.21 -0.04 1.21 1.16 1ocaA16 ILE 138 HG23 0.05 0.02 -0.16 -0.04 0.93 0.81 1ocaA16 ILE 138 HD13 0.05 0.02 -0.12 -0.04 0.88 0.79 1ocaA16 VAL 139 H 0.05 0.28 -0.17 -0.55 8.24 7.86 1ocaA16 VAL 139 HA -0.01 0.03 0.35 -0.75 4.13 3.75 1ocaA16 VAL 139 HB 0.05 0.16 0.17 -0.04 2.12 2.46 1ocaA16 VAL 139 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1ocaA16 VAL 139 HG23 0.10 0.02 -0.01 -0.04 0.95 1.02 1ocaA16 GLU 140 H 0.03 0.53 -0.17 -0.55 8.60 8.44 1ocaA16 GLU 140 HA 0.01 0.00 0.40 -0.75 4.29 3.95 1ocaA16 GLU 140 HB2 0.01 0.05 0.18 -0.04 2.09 2.28 1ocaA16 GLU 140 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.93 1ocaA16 GLU 140 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.27 1ocaA16 GLU 140 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.25 1ocaA16 ALA 141 H 0.02 0.40 -0.28 -0.55 8.40 7.99 1ocaA16 ALA 141 HA -0.12 0.04 0.45 -0.75 4.34 3.96 1ocaA16 ALA 141 HB3 0.06 0.02 0.12 -0.04 1.41 1.58 1ocaA16 MET 142 H 0.06 0.66 -0.07 -0.55 8.47 8.57 1ocaA16 MET 142 HA 0.34 0.01 0.41 -0.75 4.52 4.53 1ocaA16 MET 142 HB2 -0.01 0.16 0.14 -0.04 2.15 2.41 1ocaA16 MET 142 HB3 -0.02 -0.04 -0.05 -0.04 2.03 1.87 1ocaA16 MET 142 HG2 -0.05 -0.05 -0.03 -0.04 2.63 2.46 1ocaA16 MET 142 HG3 0.03 0.11 -0.02 -0.04 2.56 2.65 1ocaA16 MET 142 HE3 -0.80 -0.01 -0.10 -0.04 2.10 1.15 1ocaA16 GLU 143 H 0.02 0.43 -0.36 -0.55 8.60 8.14 1ocaA16 GLU 143 HA 0.04 -0.01 0.37 -0.75 4.29 3.93 1ocaA16 GLU 143 HB2 0.01 0.18 0.15 -0.04 2.09 2.38 1ocaA16 GLU 143 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 1ocaA16 GLU 143 HG2 0.05 -0.08 -0.18 -0.04 2.34 2.10 1ocaA16 GLU 143 HG3 0.03 0.09 -0.07 -0.04 2.34 2.35 1ocaA16 ARG 144 H -0.13 0.33 -0.32 -0.55 8.46 7.79 1ocaA16 ARG 144 HA -0.11 0.03 0.49 -0.75 4.34 3.99 1ocaA16 ARG 144 HB2 -0.65 0.16 0.16 -0.04 1.90 1.52 1ocaA16 ARG 144 HB3 -0.33 -0.05 0.08 -0.04 1.80 1.46 1ocaA16 ARG 144 HG2 -0.15 0.17 0.12 -0.04 1.67 1.77 1ocaA16 ARG 144 HG3 -0.22 -0.06 0.06 -0.04 1.67 1.40 1ocaA16 ARG 144 HD2 -0.09 -0.05 -0.00 -0.04 3.22 3.04 1ocaA16 ARG 144 HD3 -0.12 -0.00 0.04 -0.04 3.22 3.09 1ocaA16 PHE 145 H -0.08 0.30 -0.31 -0.55 8.34 7.69 1ocaA16 PHE 145 HA 0.01 0.06 0.64 -0.75 4.62 4.58 1ocaA16 PHE 145 HB2 0.00 0.19 0.13 -0.04 3.15 3.43 1ocaA16 PHE 145 HB3 0.01 -0.20 0.21 -0.04 3.06 3.04 1ocaA16 PHE 145 HD2 0.00 -0.03 -0.03 -0.04 7.28 7.19 1ocaA16 PHE 145 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.24 1ocaA16 PHE 145 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1ocaA16 GLY 146 H 0.06 0.33 -0.65 -0.55 8.43 7.62 1ocaA16 GLY 146 HA2 0.08 0.00 0.48 -0.51 4.01 4.06 1ocaA16 GLY 146 HA3 0.06 -0.03 0.29 -0.51 4.01 3.82 1ocaA16 SER 147 H 0.04 0.34 0.11 -0.55 8.46 8.39 1ocaA16 SER 147 HA 0.02 0.21 0.47 -0.75 4.49 4.43 1ocaA16 SER 147 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 1ocaA16 SER 147 HB3 0.03 0.28 0.06 -0.04 3.93 4.25 1ocaA16 ARG 148 H 0.01 -0.07 0.22 -0.55 8.46 8.06 1ocaA16 ARG 148 HA -0.03 -0.02 0.39 -0.75 4.34 3.92 1ocaA16 ARG 148 HB2 -0.04 0.14 0.13 -0.04 1.90 2.09 1ocaA16 ARG 148 HB3 -0.09 -0.01 0.04 -0.04 1.80 1.71 1ocaA16 ARG 148 HG2 -0.12 -0.06 0.03 -0.04 1.67 1.49 1ocaA16 ARG 148 HG3 -0.03 -0.07 0.04 -0.04 1.67 1.58 1ocaA16 ARG 148 HD2 -0.06 -0.08 0.04 -0.04 3.22 3.08 1ocaA16 ARG 148 HD3 -0.04 0.08 0.03 -0.04 3.22 3.24 1ocaA16 ASN 149 H -0.01 0.12 0.10 -0.55 8.53 8.19 1ocaA16 ASN 149 HA -0.03 0.17 0.74 -0.75 4.76 4.88 1ocaA16 ASN 149 HB2 -0.00 0.04 0.14 -0.04 2.88 3.02 1ocaA16 ASN 149 HB3 -0.01 0.03 0.13 -0.04 2.79 2.89 1ocaA16 ASN 149 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 1ocaA16 ASN 149 HD22 0.02 0.14 0.01 -0.04 7.74 7.87 1ocaA16 GLY 150 H 0.01 -0.15 -0.12 -0.55 8.43 7.64 1ocaA16 GLY 150 HA2 0.04 0.03 -0.11 -0.51 4.01 3.46 1ocaA16 GLY 150 HA3 0.04 0.22 0.55 -0.51 4.01 4.30 1ocaA16 LYS 151 H 0.04 0.04 -0.23 -0.55 8.42 7.71 1ocaA16 LYS 151 HA 0.07 0.17 0.63 -0.75 4.32 4.44 1ocaA16 LYS 151 HB2 0.04 -0.08 0.11 -0.04 1.87 1.89 1ocaA16 LYS 151 HB3 0.04 0.07 -0.02 -0.04 1.79 1.84 1ocaA16 LYS 151 HG2 0.07 0.02 0.12 -0.04 1.46 1.63 1ocaA16 LYS 151 HG3 0.05 -0.06 0.05 -0.04 1.46 1.46 1ocaA16 LYS 151 HD2 0.06 -0.00 0.15 -0.04 1.69 1.85 1ocaA16 LYS 151 HD3 0.06 -0.11 0.08 -0.04 1.68 1.68 1ocaA16 LYS 151 HE2 0.04 -0.16 0.03 -0.04 2.99 2.85 1ocaA16 LYS 151 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1ocaA16 THR 152 H 0.07 0.10 0.21 -0.55 8.28 8.11 1ocaA16 THR 152 HA 0.08 0.13 0.73 -0.75 4.39 4.58 1ocaA16 THR 152 HB 0.08 -0.14 -0.02 -0.04 4.32 4.19 1ocaA16 THR 152 HG23 0.09 -0.02 -0.07 -0.04 1.22 1.17 1ocaA16 SER 153 H 0.10 0.57 0.28 -0.55 8.46 8.86 1ocaA16 SER 153 HA 0.05 0.04 0.68 -0.75 4.49 4.51 1ocaA16 SER 153 HB2 0.07 -0.06 0.08 -0.04 3.95 4.00 1ocaA16 SER 153 HB3 0.07 0.01 0.18 -0.04 3.93 4.15 1ocaA16 LYS 154 H 0.07 0.12 0.01 -0.55 8.42 8.06 1ocaA16 LYS 154 HA -0.04 0.05 0.27 -0.75 4.32 3.85 1ocaA16 LYS 154 HB2 -0.09 0.01 0.02 -0.04 1.87 1.77 1ocaA16 LYS 154 HB3 -0.19 0.03 0.09 -0.04 1.79 1.67 1ocaA16 LYS 154 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.43 1ocaA16 LYS 154 HG3 -0.86 -0.01 0.06 -0.04 1.46 0.61 1ocaA16 LYS 154 HD2 -0.27 -0.02 -0.01 -0.04 1.69 1.34 1ocaA16 LYS 154 HD3 -0.11 0.03 -0.03 -0.04 1.68 1.53 1ocaA16 LYS 154 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 1ocaA16 LYS 154 HE3 -0.67 -0.01 0.01 -0.04 2.99 2.27 1ocaA16 LYS 155 H -0.04 0.13 0.16 -0.55 8.42 8.11 1ocaA16 LYS 155 HA 0.04 0.26 0.68 -0.75 4.32 4.55 1ocaA16 LYS 155 HB2 0.01 0.11 0.12 -0.04 1.87 2.07 1ocaA16 LYS 155 HB3 -0.00 -0.12 0.13 -0.04 1.79 1.76 1ocaA16 LYS 155 HG2 0.04 -0.12 -0.23 -0.04 1.46 1.12 1ocaA16 LYS 155 HG3 0.05 0.07 0.05 -0.04 1.46 1.59 1ocaA16 LYS 155 HD2 0.02 0.05 -0.00 -0.04 1.69 1.72 1ocaA16 LYS 155 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1ocaA16 LYS 155 HE2 0.03 -0.12 -0.16 -0.04 2.99 2.70 1ocaA16 LYS 155 HE3 0.04 0.06 -0.09 -0.04 2.99 2.96 1ocaA16 ILE 156 H 0.09 0.32 0.09 -0.55 8.25 8.20 1ocaA16 ILE 156 HA 0.03 0.17 1.01 -0.75 4.18 4.64 1ocaA16 ILE 156 HB 0.08 0.08 0.11 -0.04 1.89 2.12 1ocaA16 ILE 156 HG12 -0.08 0.03 0.12 -0.04 1.49 1.53 1ocaA16 ILE 156 HG13 0.00 -0.04 -0.51 -0.04 1.21 0.62 1ocaA16 ILE 156 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.77 1ocaA16 ILE 156 HD13 0.08 0.01 -0.00 -0.04 0.88 0.93 1ocaA16 THR 157 H 0.11 0.79 0.34 -0.55 8.28 8.98 1ocaA16 THR 157 HA 0.16 0.06 0.74 -0.75 4.39 4.59 1ocaA16 THR 157 HB 0.06 0.04 -0.31 -0.04 4.32 4.06 1ocaA16 THR 157 HG23 0.05 0.02 -0.32 -0.04 1.22 0.92 1ocaA16 ILE 158 H -0.01 0.22 0.00 -0.55 8.25 7.91 1ocaA16 ILE 158 HA 0.18 0.20 0.83 -0.75 4.18 4.64 1ocaA16 ILE 158 HB -0.14 -0.08 0.25 -0.04 1.89 1.88 1ocaA16 ILE 158 HG12 -0.25 0.03 -0.11 -0.04 1.49 1.12 1ocaA16 ILE 158 HG13 0.07 0.03 -0.16 -0.04 1.21 1.11 1ocaA16 ILE 158 HG23 0.15 0.03 -0.26 -0.04 0.93 0.81 1ocaA16 ILE 158 HD13 -1.47 0.01 -0.03 -0.04 0.88 -0.65 1ocaA16 ALA 159 H 0.10 0.68 0.21 -0.55 8.40 8.85 1ocaA16 ALA 159 HA 0.04 0.09 0.57 -0.75 4.34 4.28 1ocaA16 ALA 159 HB3 0.06 -0.00 -0.04 -0.04 1.41 1.38 1ocaA16 ASP 160 H 0.09 0.26 0.13 -0.55 8.40 8.33 1ocaA16 ASP 160 HA -0.01 0.19 0.52 -0.75 4.63 4.58 1ocaA16 ASP 160 HB2 0.07 0.13 -0.20 -0.04 2.71 2.67 1ocaA16 ASP 160 HB3 0.18 -0.11 -0.06 -0.04 2.70 2.67 1ocaA16 CYS 161 H -0.24 0.38 0.21 -0.55 8.50 8.31 1ocaA16 CYS 161 HA -1.36 0.02 0.47 -0.75 4.58 2.95 1ocaA16 CYS 161 HB2 -1.21 0.21 0.34 -0.04 2.97 2.27 1ocaA16 CYS 161 HB3 -0.49 -0.10 0.14 -0.04 2.97 2.48 1ocaA16 GLY 162 H -1.55 0.41 0.42 -0.55 8.43 7.17 1ocaA16 GLY 162 HA2 -0.41 0.14 0.47 -0.51 4.01 3.69 1ocaA16 GLY 162 HA3 -0.33 0.05 0.57 -0.51 4.01 3.79 1ocaA16 GLN 163 H -0.08 0.19 0.23 -0.55 8.47 8.27 1ocaA16 GLN 163 HA -0.08 0.20 0.94 -0.75 4.36 4.67 1ocaA16 GLN 163 HB2 -0.10 0.04 0.05 -0.04 2.15 2.10 1ocaA16 GLN 163 HB3 -0.05 0.02 0.15 -0.04 2.02 2.09 1ocaA16 GLN 163 HG2 -0.02 -0.38 0.09 -0.04 2.40 2.06 1ocaA16 GLN 163 HG3 -0.03 0.14 0.13 -0.04 2.39 2.59 1ocaA16 GLN 163 HE21 -0.02 -0.26 0.06 -0.04 6.97 6.71 1ocaA16 GLN 163 HE22 -0.02 0.09 0.03 -0.04 7.69 7.74 1ocaA16 LEU 164 H 0.01 0.74 0.05 -0.55 8.37 8.62 1ocaA16 LEU 164 HA 0.02 0.21 0.65 -0.75 4.35 4.47 1ocaA16 LEU 164 HB2 0.03 -0.04 -0.01 -0.04 1.64 1.57 1ocaA16 LEU 164 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1ocaA16 LEU 164 HG 0.16 -0.09 -0.54 -0.04 1.64 1.13 1ocaA16 LEU 164 HD13 0.04 0.01 -0.18 -0.04 0.93 0.75 1ocaA16 LEU 164 HD23 -0.04 0.04 -0.15 -0.04 0.89 0.70 1ocaA16 GLU 165 H 0.00 0.10 -0.14 -0.55 8.60 8.01 1ocaA16 GLU 165 HA 0.00 0.25 0.54 -0.75 4.29 4.33 1ocaA16 GLU 165 HB2 0.01 -0.10 0.16 -0.04 2.09 2.12 1ocaA16 GLU 165 HB3 -0.00 0.01 0.14 -0.04 1.99 2.10 1ocaA16 GLU 165 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 1ocaA16 GLU 165 HG3 0.01 0.06 0.03 -0.04 2.34 2.39