============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 5 1.000 -10.831 -3.753 -3.029 -99.200 -91.000 TYR 13 0.840 -12.233 0.868 -0.191 -99.200 -91.000 TYR 23 0.840 -9.640 -2.445 1.546 -99.200 -91.000 PHE 31 1.000 -0.129 -6.806 0.294 -99.200 -91.000 PHE 39 1.000 -0.272 2.343 13.956 -99.200 -91.000 TYR 40 0.840 -0.872 1.697 5.703 -99.200 -91.000 TYR 46 0.840 1.847 2.710 8.212 -99.200 -91.000 PHE 49 1.000 3.849 5.325 3.199 -99.200 -91.000 TRP 86 1.040 8.269 -2.060 3.645 -99.200 -91.000 TRP6 86 1.020 7.324 -2.474 5.754 -99.200 -91.000 PHE 90 1.000 2.453 -3.255 4.429 -99.200 -91.000 TYR 94 0.840 -0.800 -4.244 7.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j03A11 GLY -1 HA2 -0.01 -0.08 0.16 -0.51 4.01 3.57 1j03A11 GLY -1 HA3 -0.01 -0.04 0.17 -0.51 4.01 3.62 1j03A11 PRO 0 HA -0.01 0.17 0.48 -0.51 4.44 4.57 1j03A11 PRO 0 HB2 0.00 -0.20 0.20 -0.04 2.28 2.24 1j03A11 PRO 0 HB3 -0.01 0.12 0.08 -0.04 2.02 2.17 1j03A11 PRO 0 HG2 -0.02 -0.21 0.09 -0.04 2.03 1.85 1j03A11 PRO 0 HG3 -0.02 0.09 0.03 -0.04 2.03 2.09 1j03A11 PRO 0 HD2 -0.01 0.12 0.12 -0.04 3.68 3.86 1j03A11 PRO 0 HD3 -0.01 0.14 0.14 -0.04 3.65 3.88 1j03A11 MET 1 H 0.01 0.17 0.18 -0.55 8.47 8.28 1j03A11 MET 1 HA -0.06 0.12 0.45 -0.75 4.52 4.28 1j03A11 MET 1 HB2 0.09 0.08 0.14 -0.04 2.15 2.42 1j03A11 MET 1 HB3 -0.21 -0.01 0.02 -0.04 2.03 1.79 1j03A11 MET 1 HG2 -0.02 0.00 0.06 -0.04 2.63 2.63 1j03A11 MET 1 HG3 0.03 0.06 0.12 -0.04 2.56 2.74 1j03A11 MET 1 HE3 0.04 -0.00 0.03 -0.04 2.10 2.13 1j03A11 GLU 2 H 0.06 -0.16 -0.07 -0.55 8.60 7.88 1j03A11 GLU 2 HA 0.08 -0.12 0.39 -0.75 4.29 3.89 1j03A11 GLU 2 HB2 -0.03 0.16 -0.03 -0.04 2.09 2.14 1j03A11 GLU 2 HB3 0.00 0.04 -0.07 -0.04 1.99 1.92 1j03A11 GLU 2 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.31 1j03A11 GLU 2 HG3 -0.00 -0.29 -0.17 -0.04 2.34 1.83 1j03A11 PHE 3 H 0.26 0.13 -0.31 -0.55 8.34 7.86 1j03A11 PHE 3 HA 0.03 0.24 0.82 -0.75 4.62 4.95 1j03A11 PHE 3 HB2 -0.03 -0.07 -0.18 -0.04 3.15 2.83 1j03A11 PHE 3 HB3 0.10 0.02 -0.25 -0.04 3.06 2.89 1j03A11 PHE 3 HD2 0.13 -0.11 -0.38 -0.04 7.28 6.87 1j03A11 PHE 3 HE2 -0.09 0.18 -0.17 -0.04 7.38 7.26 1j03A11 PHE 3 HZ -0.17 0.02 -0.11 -0.04 7.32 7.02 1j03A11 THR 4 H 0.06 0.24 0.11 -0.55 8.28 8.14 1j03A11 THR 4 HA 0.06 -0.04 0.62 -0.75 4.39 4.27 1j03A11 THR 4 HB 0.03 -0.03 0.17 -0.04 4.32 4.44 1j03A11 THR 4 HG23 -0.00 0.06 0.04 -0.04 1.22 1.27 1j03A11 ALA 5 H 0.04 0.08 0.14 -0.55 8.40 8.12 1j03A11 ALA 5 HA 0.07 0.11 0.29 -0.75 4.34 4.06 1j03A11 ALA 5 HB3 0.03 0.07 0.08 -0.04 1.41 1.55 1j03A11 GLU 6 H 0.04 -0.02 -0.36 -0.55 8.60 7.71 1j03A11 GLU 6 HA 0.01 0.20 0.45 -0.75 4.29 4.20 1j03A11 GLU 6 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1j03A11 GLU 6 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.93 1j03A11 GLU 6 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 1j03A11 GLU 6 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 1j03A11 GLN 7 H 0.06 -0.08 -0.16 -0.55 8.47 7.75 1j03A11 GLN 7 HA -0.01 0.15 0.45 -0.75 4.36 4.20 1j03A11 GLN 7 HB2 0.08 -0.23 0.16 -0.04 2.15 2.12 1j03A11 GLN 7 HB3 0.26 0.06 -0.08 -0.04 2.02 2.22 1j03A11 GLN 7 HG2 0.03 0.07 0.01 -0.04 2.40 2.47 1j03A11 GLN 7 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1j03A11 GLN 7 HE21 -0.00 0.01 -0.16 -0.04 6.97 6.78 1j03A11 GLN 7 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 1j03A11 LEU 8 H 0.18 1.06 -0.13 -0.55 8.37 8.94 1j03A11 LEU 8 HA 0.55 0.04 0.24 -0.75 4.35 4.42 1j03A11 LEU 8 HB2 0.23 -0.09 -0.26 -0.04 1.64 1.49 1j03A11 LEU 8 HB3 0.15 0.02 -0.20 -0.04 1.64 1.57 1j03A11 LEU 8 HG 0.09 -0.13 -0.33 -0.04 1.64 1.23 1j03A11 LEU 8 HD13 0.09 0.01 -0.53 -0.04 0.93 0.46 1j03A11 LEU 8 HD23 0.15 -0.02 -0.17 -0.04 0.89 0.81 1j03A11 SER 9 H 0.06 0.39 -0.40 -0.55 8.46 7.96 1j03A11 SER 9 HA 0.04 0.14 0.37 -0.75 4.49 4.28 1j03A11 SER 9 HB2 0.03 0.16 0.21 -0.04 3.95 4.31 1j03A11 SER 9 HB3 -0.01 0.06 0.04 -0.04 3.93 3.99 1j03A11 GLN 10 H -0.16 0.28 -1.19 -0.55 8.47 6.85 1j03A11 GLN 10 HA -0.21 0.07 0.58 -0.75 4.36 4.05 1j03A11 GLN 10 HB2 -0.92 0.08 0.10 -0.04 2.15 1.37 1j03A11 GLN 10 HB3 -0.34 -0.13 0.16 -0.04 2.02 1.67 1j03A11 GLN 10 HG2 -0.13 -0.02 -0.04 -0.04 2.40 2.17 1j03A11 GLN 10 HG3 -0.15 0.03 0.18 -0.04 2.39 2.41 1j03A11 GLN 10 HE21 -0.04 -0.06 -0.04 -0.04 6.97 6.78 1j03A11 GLN 10 HE22 -0.06 0.03 -0.05 -0.04 7.69 7.57 1j03A11 TYR 11 H -0.05 0.40 -0.67 -0.55 8.29 7.42 1j03A11 TYR 11 HA -0.13 0.14 0.70 -0.75 4.56 4.52 1j03A11 TYR 11 HB2 -0.09 0.06 0.17 -0.04 3.06 3.16 1j03A11 TYR 11 HB3 -0.57 -0.12 -0.04 -0.04 2.98 2.21 1j03A11 TYR 11 HD2 0.06 -0.01 -0.01 -0.04 7.15 7.15 1j03A11 TYR 11 HE2 0.33 -0.12 -0.12 -0.04 6.85 6.90 1j03A11 ASN 12 H 0.00 0.18 -0.16 -0.55 8.53 8.00 1j03A11 ASN 12 HA 0.07 0.06 0.86 -0.75 4.76 4.99 1j03A11 ASN 12 HB2 0.08 0.17 -0.19 -0.04 2.88 2.90 1j03A11 ASN 12 HB3 0.05 -0.02 -0.36 -0.04 2.79 2.42 1j03A11 ASN 12 HD21 0.01 -0.09 -0.11 -0.04 7.03 6.80 1j03A11 ASN 12 HD22 0.04 0.12 0.06 -0.04 7.74 7.92 1j03A11 GLY 13 H 0.01 0.03 -0.26 -0.55 8.43 7.66 1j03A11 GLY 13 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 1j03A11 GLY 13 HA3 0.02 0.13 0.41 -0.51 4.01 4.07 1j03A11 THR 14 H -0.01 0.02 -0.00 -0.55 8.28 7.74 1j03A11 THR 14 HA -0.01 0.21 0.78 -0.75 4.39 4.62 1j03A11 THR 14 HB -0.02 -0.02 -0.03 -0.04 4.32 4.21 1j03A11 THR 14 HG23 -0.01 0.02 -0.32 -0.04 1.22 0.87 1j03A11 ASP 15 H -0.01 0.04 0.10 -0.55 8.40 7.97 1j03A11 ASP 15 HA -0.01 0.18 0.52 -0.75 4.63 4.57 1j03A11 ASP 15 HB2 -0.01 0.08 0.17 -0.04 2.71 2.92 1j03A11 ASP 15 HB3 0.00 -0.26 0.17 -0.04 2.70 2.57 1j03A11 GLU 16 H -0.00 -0.01 0.18 -0.55 8.60 8.22 1j03A11 GLU 16 HA -0.01 0.28 0.83 -0.75 4.29 4.64 1j03A11 GLU 16 HB2 -0.00 -0.08 0.17 -0.04 2.09 2.14 1j03A11 GLU 16 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.97 1j03A11 GLU 16 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.36 1j03A11 GLU 16 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.24 1j03A11 SER 17 H 0.01 -0.03 0.15 -0.55 8.46 8.04 1j03A11 SER 17 HA 0.00 0.16 0.51 -0.75 4.49 4.41 1j03A11 SER 17 HB2 0.02 -0.07 0.13 -0.04 3.95 4.00 1j03A11 SER 17 HB3 0.03 0.05 -0.00 -0.04 3.93 3.96 1j03A11 LYS 18 H 0.02 -0.15 -0.07 -0.55 8.42 7.68 1j03A11 LYS 18 HA 0.13 0.09 0.37 -0.75 4.32 4.16 1j03A11 LYS 18 HB2 0.01 -0.28 0.09 -0.04 1.87 1.65 1j03A11 LYS 18 HB3 0.05 0.16 0.07 -0.04 1.79 2.02 1j03A11 LYS 18 HG2 0.04 -0.13 0.11 -0.04 1.46 1.44 1j03A11 LYS 18 HG3 -0.03 -0.01 0.11 -0.04 1.46 1.48 1j03A11 LYS 18 HD2 -0.21 0.19 0.15 -0.04 1.69 1.79 1j03A11 LYS 18 HD3 0.39 0.10 0.16 -0.04 1.68 2.28 1j03A11 LYS 18 HE2 0.09 -0.08 0.04 -0.04 2.99 2.99 1j03A11 LYS 18 HE3 0.26 0.01 0.03 -0.04 2.99 3.24 1j03A11 PRO 19 HA -0.15 0.12 0.53 -0.51 4.44 4.42 1j03A11 PRO 19 HB2 -0.81 -0.02 0.03 -0.04 2.28 1.44 1j03A11 PRO 19 HB3 -0.18 0.03 0.14 -0.04 2.02 1.96 1j03A11 PRO 19 HG2 -0.90 0.01 -0.02 -0.04 2.03 1.08 1j03A11 PRO 19 HG3 -0.12 0.03 0.05 -0.04 2.03 1.95 1j03A11 PRO 19 HD2 0.22 0.11 0.18 -0.04 3.68 4.15 1j03A11 PRO 19 HD3 0.05 0.11 0.13 -0.04 3.65 3.89 1j03A11 ILE 20 H -0.31 0.05 0.19 -0.55 8.25 7.63 1j03A11 ILE 20 HA -0.18 0.42 0.89 -0.75 4.18 4.55 1j03A11 ILE 20 HB -0.11 -0.23 -0.00 -0.04 1.89 1.51 1j03A11 ILE 20 HG12 0.02 0.09 -0.29 -0.04 1.49 1.27 1j03A11 ILE 20 HG13 -0.05 0.10 -0.54 -0.04 1.21 0.67 1j03A11 ILE 20 HG23 -0.04 0.07 -0.27 -0.04 0.93 0.65 1j03A11 ILE 20 HD13 -0.04 -0.03 0.02 -0.04 0.88 0.79 1j03A11 TYR 21 H -0.06 0.79 0.33 -0.55 8.29 8.80 1j03A11 TYR 21 HA -0.27 0.30 1.13 -0.75 4.56 4.97 1j03A11 TYR 21 HB2 -0.10 0.06 0.05 -0.04 3.06 3.03 1j03A11 TYR 21 HB3 -0.31 -0.05 -0.10 -0.04 2.98 2.48 1j03A11 TYR 21 HD2 -0.50 0.10 -0.10 -0.04 7.15 6.60 1j03A11 TYR 21 HE2 -0.64 -0.01 -0.10 -0.04 6.85 6.07 1j03A11 VAL 22 H -0.08 0.72 0.34 -0.55 8.24 8.68 1j03A11 VAL 22 HA 0.01 0.20 0.99 -0.75 4.13 4.57 1j03A11 VAL 22 HB 0.01 -0.02 -0.04 -0.04 2.12 2.02 1j03A11 VAL 22 HG13 0.15 0.07 -0.03 -0.04 0.97 1.12 1j03A11 VAL 22 HG23 -0.96 -0.01 -0.27 -0.04 0.95 -0.34 1j03A11 ALA 23 H 0.05 0.34 0.04 -0.55 8.40 8.29 1j03A11 ALA 23 HA -0.02 0.44 0.87 -0.75 4.34 4.87 1j03A11 ALA 23 HB3 0.01 -0.03 -0.20 -0.04 1.41 1.15 1j03A11 ILE 24 H 0.01 0.54 0.20 -0.55 8.25 8.45 1j03A11 ILE 24 HA 0.01 0.03 0.64 -0.75 4.18 4.11 1j03A11 ILE 24 HB 0.43 0.06 0.03 -0.04 1.89 2.36 1j03A11 ILE 24 HG12 -0.08 0.17 -0.40 -0.04 1.49 1.14 1j03A11 ILE 24 HG13 0.29 -0.08 -0.90 -0.04 1.21 0.48 1j03A11 ILE 24 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 1j03A11 ILE 24 HD13 -0.37 0.01 -0.20 -0.04 0.88 0.27 1j03A11 LYS 25 H 0.01 0.18 0.05 -0.55 8.42 8.11 1j03A11 LYS 25 HA 0.02 0.02 0.29 -0.75 4.32 3.89 1j03A11 LYS 25 HB2 0.08 0.31 0.06 -0.04 1.87 2.28 1j03A11 LYS 25 HB3 0.04 0.04 0.19 -0.04 1.79 2.01 1j03A11 LYS 25 HG2 0.05 -0.11 -0.24 -0.04 1.46 1.12 1j03A11 LYS 25 HG3 0.06 0.09 -0.09 -0.04 1.46 1.48 1j03A11 LYS 25 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 1j03A11 LYS 25 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.58 1j03A11 LYS 25 HE2 0.03 0.05 0.05 -0.04 2.99 3.07 1j03A11 LYS 25 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1j03A11 GLY 26 H -0.00 -0.08 -0.47 -0.55 8.43 7.32 1j03A11 GLY 26 HA2 -0.01 -0.00 0.19 -0.51 4.01 3.67 1j03A11 GLY 26 HA3 -0.01 0.26 0.65 -0.51 4.01 4.40 1j03A11 ARG 27 H -0.07 0.16 -0.28 -0.55 8.46 7.72 1j03A11 ARG 27 HA -0.20 0.10 1.16 -0.75 4.34 4.65 1j03A11 ARG 27 HB2 -0.13 0.05 -0.03 -0.04 1.90 1.75 1j03A11 ARG 27 HB3 -0.63 0.02 0.06 -0.04 1.80 1.20 1j03A11 ARG 27 HG2 -0.57 0.15 -0.01 -0.04 1.67 1.20 1j03A11 ARG 27 HG3 -0.20 -0.02 0.02 -0.04 1.67 1.42 1j03A11 ARG 27 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1j03A11 ARG 27 HD3 -0.19 0.04 -0.04 -0.04 3.22 2.98 1j03A11 VAL 28 H -0.28 0.34 0.45 -0.55 8.24 8.21 1j03A11 VAL 28 HA -0.21 0.29 0.77 -0.75 4.13 4.23 1j03A11 VAL 28 HB -0.29 0.06 -0.15 -0.04 2.12 1.70 1j03A11 VAL 28 HG13 -0.57 0.02 -0.24 -0.04 0.97 0.14 1j03A11 VAL 28 HG23 -0.04 -0.05 -0.33 -0.04 0.95 0.49 1j03A11 PHE 29 H -0.03 1.01 0.46 -0.55 8.34 9.23 1j03A11 PHE 29 HA -0.09 0.23 0.94 -0.75 4.62 4.95 1j03A11 PHE 29 HB2 0.09 -0.08 -0.02 -0.04 3.15 3.10 1j03A11 PHE 29 HB3 0.05 0.07 -0.13 -0.04 3.06 3.02 1j03A11 PHE 29 HD2 0.12 0.04 -0.25 -0.04 7.28 7.15 1j03A11 PHE 29 HE2 0.07 -0.01 -0.02 -0.04 7.38 7.39 1j03A11 PHE 29 HZ 0.08 0.00 -0.02 -0.04 7.32 7.34 1j03A11 ASP 30 H 0.09 0.56 0.18 -0.55 8.40 8.68 1j03A11 ASP 30 HA 0.01 0.22 1.07 -0.75 4.63 5.18 1j03A11 ASP 30 HB2 0.02 -0.02 0.12 -0.04 2.71 2.80 1j03A11 ASP 30 HB3 0.02 0.24 0.33 -0.04 2.70 3.25 1j03A11 VAL 31 H -0.32 0.42 0.27 -0.55 8.24 8.07 1j03A11 VAL 31 HA -0.95 0.25 0.84 -0.75 4.13 3.52 1j03A11 VAL 31 HB -0.59 -0.01 0.05 -0.04 2.12 1.53 1j03A11 VAL 31 HG13 -1.77 0.08 -0.36 -0.04 0.97 -1.12 1j03A11 VAL 31 HG23 -1.08 0.01 -0.24 -0.04 0.95 -0.40 1j03A11 THR 32 H -0.13 0.22 0.20 -0.55 8.28 8.03 1j03A11 THR 32 HA -0.03 0.03 0.42 -0.75 4.39 4.06 1j03A11 THR 32 HB -0.10 -0.15 0.26 -0.04 4.32 4.28 1j03A11 THR 32 HG23 -0.02 0.04 0.12 -0.04 1.22 1.33 1j03A11 THR 33 H 0.05 0.09 -0.60 -0.55 8.28 7.27 1j03A11 THR 33 HA 0.06 0.07 0.33 -0.75 4.39 4.10 1j03A11 THR 33 HB 0.10 0.03 0.05 -0.04 4.32 4.45 1j03A11 THR 33 HG23 0.29 0.03 -0.12 -0.04 1.22 1.39 1j03A11 GLY 34 H 0.14 0.42 -0.87 -0.55 8.43 7.58 1j03A11 GLY 34 HA2 0.02 0.16 0.66 -0.51 4.01 4.34 1j03A11 GLY 34 HA3 0.45 0.04 0.32 -0.51 4.01 4.31 1j03A11 LYS 35 H 0.01 0.63 0.11 -0.55 8.42 8.62 1j03A11 LYS 35 HA 0.09 -0.06 0.41 -0.75 4.32 4.01 1j03A11 LYS 35 HB2 -0.00 0.03 0.14 -0.04 1.87 2.00 1j03A11 LYS 35 HB3 -0.01 0.20 0.23 -0.04 1.79 2.16 1j03A11 LYS 35 HG2 -0.06 -0.02 -0.08 -0.04 1.46 1.25 1j03A11 LYS 35 HG3 -0.05 -0.09 -0.32 -0.04 1.46 0.96 1j03A11 LYS 35 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.59 1j03A11 LYS 35 HD3 -0.02 0.07 0.01 -0.04 1.68 1.69 1j03A11 LYS 35 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1j03A11 LYS 35 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1j03A11 SER 36 H -0.25 0.09 -0.69 -0.55 8.46 7.06 1j03A11 SER 36 HA -0.19 0.07 0.22 -0.75 4.49 3.84 1j03A11 SER 36 HB2 -0.60 -0.03 -0.02 -0.04 3.95 3.26 1j03A11 SER 36 HB3 -0.67 0.06 -0.09 -0.04 3.93 3.19 1j03A11 PHE 37 H -0.13 0.88 -0.28 -0.55 8.34 8.26 1j03A11 PHE 37 HA -0.24 0.11 0.98 -0.75 4.62 4.71 1j03A11 PHE 37 HB2 0.26 0.09 0.11 -0.04 3.15 3.57 1j03A11 PHE 37 HB3 -0.74 -0.07 0.05 -0.04 3.06 2.26 1j03A11 PHE 37 HD2 0.04 0.03 -0.01 -0.04 7.28 7.30 1j03A11 PHE 37 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 1j03A11 PHE 37 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 1j03A11 TYR 38 H 0.38 0.20 0.05 -0.55 8.29 8.37 1j03A11 TYR 38 HA 0.26 0.06 0.63 -0.75 4.56 4.76 1j03A11 TYR 38 HB2 0.18 -0.02 -0.08 -0.04 3.06 3.10 1j03A11 TYR 38 HB3 0.09 0.03 -0.21 -0.04 2.98 2.86 1j03A11 TYR 38 HD2 0.17 0.09 -0.06 -0.04 7.15 7.31 1j03A11 TYR 38 HE2 -0.14 0.01 -0.11 -0.04 6.85 6.57 1j03A11 GLY 39 H 0.13 -0.23 0.19 -0.55 8.43 7.97 1j03A11 GLY 39 HA2 0.05 -0.07 0.21 -0.51 4.01 3.70 1j03A11 GLY 39 HA3 0.02 -0.18 0.43 -0.51 4.01 3.77 1j03A11 SER 40 H -0.02 -0.04 -0.03 -0.55 8.46 7.82 1j03A11 SER 40 HA -0.01 0.22 0.33 -0.75 4.49 4.28 1j03A11 SER 40 HB2 -0.03 0.01 0.13 -0.04 3.95 4.02 1j03A11 SER 40 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 1j03A11 GLY 41 H -0.04 0.06 0.05 -0.55 8.43 7.96 1j03A11 GLY 41 HA2 -0.05 0.07 0.36 -0.51 4.01 3.88 1j03A11 GLY 41 HA3 -0.04 -0.05 0.40 -0.51 4.01 3.81 1j03A11 GLY 42 H -0.07 0.83 -0.02 -0.55 8.43 8.63 1j03A11 GLY 42 HA2 -0.08 0.25 0.62 -0.51 4.01 4.30 1j03A11 GLY 42 HA3 -0.09 -0.20 0.11 -0.51 4.01 3.32 1j03A11 ASP 43 H -0.39 0.05 0.43 -0.55 8.40 7.94 1j03A11 ASP 43 HA -0.29 0.23 0.94 -0.75 4.63 4.75 1j03A11 ASP 43 HB2 -0.85 -0.07 0.12 -0.04 2.71 1.87 1j03A11 ASP 43 HB3 -0.84 -0.00 -0.05 -0.04 2.70 1.76 1j03A11 TYR 44 H -0.62 0.89 0.16 -0.55 8.29 8.17 1j03A11 TYR 44 HA -1.07 0.15 0.88 -0.75 4.56 3.77 1j03A11 TYR 44 HB2 -1.08 0.04 0.08 -0.04 3.06 2.06 1j03A11 TYR 44 HB3 -0.49 -0.05 0.11 -0.04 2.98 2.50 1j03A11 TYR 44 HD2 -0.55 0.02 -0.33 -0.04 7.15 6.25 1j03A11 TYR 44 HE2 0.04 0.04 -0.09 -0.04 6.85 6.80 1j03A11 SER 45 H -0.27 0.20 -0.47 -0.55 8.46 7.38 1j03A11 SER 45 HA -0.02 0.43 0.42 -0.75 4.49 4.57 1j03A11 SER 45 HB2 -0.05 0.09 0.02 -0.04 3.95 3.98 1j03A11 SER 45 HB3 -0.11 0.01 -0.04 -0.04 3.93 3.74 1j03A11 MET 46 H -0.33 0.02 -0.33 -0.55 8.47 7.29 1j03A11 MET 46 HA 0.01 0.20 0.53 -0.75 4.52 4.51 1j03A11 MET 46 HB2 0.09 -0.04 -0.14 -0.04 2.15 2.01 1j03A11 MET 46 HB3 -0.06 0.00 -0.05 -0.04 2.03 1.88 1j03A11 MET 46 HG2 -1.05 -0.15 -0.08 -0.04 2.63 1.30 1j03A11 MET 46 HG3 -0.04 -0.06 -0.36 -0.04 2.56 2.07 1j03A11 MET 46 HE3 -0.07 -0.05 -0.01 -0.04 2.10 1.93 1j03A11 PHE 47 H -0.20 -0.03 -0.32 -0.55 8.34 7.24 1j03A11 PHE 47 HA 0.09 -0.01 0.44 -0.75 4.62 4.39 1j03A11 PHE 47 HB2 0.30 0.11 0.10 -0.04 3.15 3.62 1j03A11 PHE 47 HB3 0.23 -0.07 0.08 -0.04 3.06 3.26 1j03A11 PHE 47 HD2 -0.03 0.01 -0.21 -0.04 7.28 7.01 1j03A11 PHE 47 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1j03A11 PHE 47 HZ -0.00 0.32 0.03 -0.04 7.32 7.63 1j03A11 ALA 48 H 0.27 0.70 -0.05 -0.55 8.40 8.78 1j03A11 ALA 48 HA 0.30 -0.19 0.38 -0.75 4.34 4.08 1j03A11 ALA 48 HB3 0.17 0.04 0.23 -0.04 1.41 1.81 1j03A11 GLY 49 H 0.10 0.20 0.30 -0.55 8.43 8.49 1j03A11 GLY 49 HA2 0.10 0.03 0.20 -0.51 4.01 3.83 1j03A11 GLY 49 HA3 0.08 -0.00 0.26 -0.51 4.01 3.84 1j03A11 LYS 50 H 0.13 0.48 0.14 -0.55 8.42 8.62 1j03A11 LYS 50 HA 0.07 -0.02 0.55 -0.75 4.32 4.18 1j03A11 LYS 50 HB2 0.17 0.11 -0.08 -0.04 1.87 2.04 1j03A11 LYS 50 HB3 0.10 -0.15 -0.07 -0.04 1.79 1.63 1j03A11 LYS 50 HG2 0.07 0.01 0.07 -0.04 1.46 1.57 1j03A11 LYS 50 HG3 0.10 0.25 -0.82 -0.04 1.46 0.95 1j03A11 LYS 50 HD2 0.07 0.05 -0.04 -0.04 1.69 1.73 1j03A11 LYS 50 HD3 0.10 0.02 0.01 -0.04 1.68 1.77 1j03A11 LYS 50 HE2 0.05 -0.10 0.02 -0.04 2.99 2.93 1j03A11 LYS 50 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1j03A11 ASP 51 H 0.04 0.18 -0.06 -0.55 8.40 8.01 1j03A11 ASP 51 HA 0.01 0.33 0.57 -0.75 4.63 4.78 1j03A11 ASP 51 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 1j03A11 ASP 51 HB3 0.01 -0.10 -0.60 -0.04 2.70 1.96 1j03A11 ALA 52 H -0.06 0.58 0.20 -0.55 8.40 8.57 1j03A11 ALA 52 HA -0.18 -0.05 0.46 -0.75 4.34 3.82 1j03A11 ALA 52 HB3 -0.85 0.05 0.09 -0.04 1.41 0.66 1j03A11 SER 53 H -0.10 0.69 -0.10 -0.55 8.46 8.41 1j03A11 SER 53 HA -0.14 0.17 0.48 -0.75 4.49 4.24 1j03A11 SER 53 HB2 -0.04 0.15 0.23 -0.04 3.95 4.25 1j03A11 SER 53 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.81 1j03A11 ARG 54 H -0.06 0.23 0.06 -0.55 8.46 8.14 1j03A11 ARG 54 HA -0.02 -0.00 0.40 -0.75 4.34 3.96 1j03A11 ARG 54 HB2 -0.01 -0.05 -0.18 -0.04 1.90 1.62 1j03A11 ARG 54 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.73 1j03A11 ARG 54 HG2 -0.01 -0.19 0.03 -0.04 1.67 1.46 1j03A11 ARG 54 HG3 -0.01 0.18 0.19 -0.04 1.67 1.99 1j03A11 ARG 54 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.10 1j03A11 ARG 54 HD3 0.01 -0.14 -0.11 -0.04 3.22 2.94 1j03A11 ALA 55 H -0.13 0.07 -0.44 -0.55 8.40 7.35 1j03A11 ALA 55 HA 0.01 -0.11 0.31 -0.75 4.34 3.80 1j03A11 ALA 55 HB3 -0.26 -0.01 -0.05 -0.04 1.41 1.05 1j03A11 LEU 56 H -0.34 0.14 -0.69 -0.55 8.37 6.93 1j03A11 LEU 56 HA -0.48 0.11 0.44 -0.75 4.35 3.66 1j03A11 LEU 56 HB2 -0.37 0.07 0.31 -0.04 1.64 1.60 1j03A11 LEU 56 HB3 -0.49 -0.05 -0.01 -0.04 1.64 1.05 1j03A11 LEU 56 HG -0.91 0.08 0.07 -0.04 1.64 0.84 1j03A11 LEU 56 HD13 -0.92 -0.05 -0.07 -0.04 0.93 -0.15 1j03A11 LEU 56 HD23 -1.89 -0.01 -0.03 -0.04 0.89 -1.07 1j03A11 GLY 57 H 0.01 0.58 -0.01 -0.55 8.43 8.46 1j03A11 GLY 57 HA2 0.17 -0.00 0.50 -0.51 4.01 4.17 1j03A11 GLY 57 HA3 0.07 -0.21 0.52 -0.51 4.01 3.87 1j03A11 LYS 58 H 0.04 0.28 0.13 -0.55 8.42 8.32 1j03A11 LYS 58 HA 0.05 0.03 0.29 -0.75 4.32 3.94 1j03A11 LYS 58 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.84 1j03A11 LYS 58 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 1j03A11 LYS 58 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 1j03A11 LYS 58 HG3 0.03 -0.14 0.03 -0.04 1.46 1.34 1j03A11 LYS 58 HD2 0.02 -0.09 0.13 -0.04 1.69 1.71 1j03A11 LYS 58 HD3 0.03 0.05 -0.06 -0.04 1.68 1.65 1j03A11 LYS 58 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1j03A11 LYS 58 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1j03A11 MET 59 H 0.11 -0.01 -1.24 -0.55 8.47 6.78 1j03A11 MET 59 HA 0.20 0.17 0.29 -0.75 4.52 4.42 1j03A11 MET 59 HB2 0.12 0.08 0.35 -0.04 2.15 2.66 1j03A11 MET 59 HB3 0.21 -0.10 0.18 -0.04 2.03 2.28 1j03A11 MET 59 HG2 0.28 0.32 -0.09 -0.04 2.63 3.09 1j03A11 MET 59 HG3 0.11 -0.02 -0.58 -0.04 2.56 2.03 1j03A11 MET 59 HE3 0.19 0.00 0.03 -0.04 2.10 2.29 1j03A11 SER 60 H 0.08 -0.04 -0.05 -0.55 8.46 7.91 1j03A11 SER 60 HA 0.10 0.25 0.77 -0.75 4.49 4.86 1j03A11 SER 60 HB2 0.07 0.02 -0.08 -0.04 3.95 3.92 1j03A11 SER 60 HB3 0.08 -0.21 -0.05 -0.04 3.93 3.71 1j03A11 LYS 61 H 0.09 0.17 0.06 -0.55 8.42 8.18 1j03A11 LYS 61 HA 0.31 0.23 0.82 -0.75 4.32 4.93 1j03A11 LYS 61 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1j03A11 LYS 61 HB3 -0.12 0.01 0.19 -0.04 1.79 1.83 1j03A11 LYS 61 HG2 -0.09 0.12 -0.01 -0.04 1.46 1.44 1j03A11 LYS 61 HG3 0.12 -0.00 -0.35 -0.04 1.46 1.19 1j03A11 LYS 61 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1j03A11 LYS 61 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1j03A11 LYS 61 HE2 -0.21 0.25 0.15 -0.04 2.99 3.14 1j03A11 LYS 61 HE3 -0.12 -0.01 0.09 -0.04 2.99 2.90 1j03A11 ASN 62 H 0.15 0.08 -0.40 -0.55 8.53 7.82 1j03A11 ASN 62 HA 0.06 0.20 0.60 -0.75 4.76 4.86 1j03A11 ASN 62 HB2 0.08 0.01 0.06 -0.04 2.88 2.98 1j03A11 ASN 62 HB3 0.06 -0.23 -0.02 -0.04 2.79 2.56 1j03A11 ASN 62 HD21 0.03 -0.08 0.07 -0.04 7.03 7.01 1j03A11 ASN 62 HD22 0.03 0.09 0.00 -0.04 7.74 7.82 1j03A11 GLU 63 H 0.05 0.23 0.19 -0.55 8.60 8.52 1j03A11 GLU 63 HA 0.11 0.15 0.40 -0.75 4.29 4.20 1j03A11 GLU 63 HB2 0.02 0.02 0.13 -0.04 2.09 2.22 1j03A11 GLU 63 HB3 0.03 0.00 0.00 -0.04 1.99 1.99 1j03A11 GLU 63 HG2 0.07 0.08 0.14 -0.04 2.34 2.58 1j03A11 GLU 63 HG3 0.03 0.04 0.04 -0.04 2.34 2.40 1j03A11 GLU 64 H 0.05 -0.06 -0.23 -0.55 8.60 7.81 1j03A11 GLU 64 HA 0.04 0.29 0.65 -0.75 4.29 4.50 1j03A11 GLU 64 HB2 0.03 -0.03 -0.08 -0.04 2.09 1.97 1j03A11 GLU 64 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 1j03A11 GLU 64 HG2 0.03 -0.18 0.01 -0.04 2.34 2.16 1j03A11 GLU 64 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1j03A11 ASP 65 H 0.06 -0.04 -0.44 -0.55 8.40 7.44 1j03A11 ASP 65 HA 0.03 0.09 0.29 -0.75 4.63 4.28 1j03A11 ASP 65 HB2 0.08 0.14 0.05 -0.04 2.71 2.94 1j03A11 ASP 65 HB3 0.02 -0.20 -0.22 -0.04 2.70 2.25 1j03A11 VAL 66 H 0.08 0.31 -0.28 -0.55 8.24 7.80 1j03A11 VAL 66 HA -0.04 -0.34 0.44 -0.75 4.13 3.43 1j03A11 VAL 66 HB 0.07 -0.12 -0.15 -0.04 2.12 1.87 1j03A11 VAL 66 HG13 0.14 0.09 -0.12 -0.04 0.97 1.03 1j03A11 VAL 66 HG23 0.06 0.07 -0.60 -0.04 0.95 0.44 1j03A11 SER 67 H -0.02 -0.08 0.46 -0.55 8.46 8.28 1j03A11 SER 67 HA 0.01 0.32 1.06 -0.75 4.49 5.13 1j03A11 SER 67 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.06 1j03A11 SER 67 HB3 0.00 0.07 0.18 -0.04 3.93 4.14 1j03A11 PRO 68 HA 0.01 0.01 0.53 -0.51 4.44 4.47 1j03A11 PRO 68 HB2 0.02 0.04 0.10 -0.04 2.28 2.39 1j03A11 PRO 68 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 1j03A11 PRO 68 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 1j03A11 PRO 68 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1j03A11 PRO 68 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 1j03A11 PRO 68 HD3 0.02 0.30 0.18 -0.04 3.65 4.11 1j03A11 SER 69 H 0.01 0.13 -0.62 -0.55 8.46 7.43 1j03A11 SER 69 HA 0.01 0.21 0.77 -0.75 4.49 4.72 1j03A11 SER 69 HB2 0.01 0.08 0.03 -0.04 3.95 4.02 1j03A11 SER 69 HB3 0.01 0.03 -0.19 -0.04 3.93 3.73 1j03A11 LEU 70 H 0.01 0.26 0.04 -0.55 8.37 8.13 1j03A11 LEU 70 HA 0.00 0.03 0.57 -0.75 4.35 4.19 1j03A11 LEU 70 HB2 0.01 0.07 0.18 -0.04 1.64 1.86 1j03A11 LEU 70 HB3 0.01 0.05 0.24 -0.04 1.64 1.89 1j03A11 LEU 70 HG 0.01 -0.03 -0.00 -0.04 1.64 1.57 1j03A11 LEU 70 HD13 0.01 0.03 0.05 -0.04 0.93 0.98 1j03A11 LEU 70 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1j03A11 GLU 71 H 0.01 0.64 -0.57 -0.55 8.60 8.13 1j03A11 GLU 71 HA 0.01 0.24 0.86 -0.75 4.29 4.64 1j03A11 GLU 71 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 1j03A11 GLU 71 HB3 0.01 0.04 0.19 -0.04 1.99 2.19 1j03A11 GLU 71 HG2 0.01 -0.02 -0.26 -0.04 2.34 2.02 1j03A11 GLU 71 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 1j03A11 GLY 72 H 0.01 0.10 -0.38 -0.55 8.43 7.61 1j03A11 GLY 72 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 1j03A11 GLY 72 HA3 0.01 0.15 0.46 -0.51 4.01 4.12 1j03A11 LEU 73 H 0.00 0.04 -0.01 -0.55 8.37 7.85 1j03A11 LEU 73 HA 0.01 -0.04 0.39 -0.75 4.35 3.95 1j03A11 LEU 73 HB2 0.00 -0.04 0.17 -0.04 1.64 1.74 1j03A11 LEU 73 HB3 0.01 0.08 0.07 -0.04 1.64 1.75 1j03A11 LEU 73 HG -0.00 0.02 -0.04 -0.04 1.64 1.59 1j03A11 LEU 73 HD13 -0.00 -0.03 -0.34 -0.04 0.93 0.52 1j03A11 LEU 73 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.85 1j03A11 THR 74 H 0.01 0.08 0.38 -0.55 8.28 8.21 1j03A11 THR 74 HA 0.01 0.21 0.51 -0.75 4.39 4.36 1j03A11 THR 74 HB 0.01 -0.03 0.23 -0.04 4.32 4.49 1j03A11 THR 74 HG23 0.01 0.04 0.16 -0.04 1.22 1.39 1j03A11 GLU 75 H 0.00 0.22 0.19 -0.55 8.60 8.46 1j03A11 GLU 75 HA 0.00 0.15 0.46 -0.75 4.29 4.15 1j03A11 GLU 75 HB2 0.00 0.00 0.19 -0.04 2.09 2.24 1j03A11 GLU 75 HB3 -0.00 0.07 -0.02 -0.04 1.99 2.00 1j03A11 GLU 75 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 1j03A11 GLU 75 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 1j03A11 LYS 76 H 0.01 0.09 -0.03 -0.55 8.42 7.94 1j03A11 LYS 76 HA 0.00 0.15 0.36 -0.75 4.32 4.08 1j03A11 LYS 76 HB2 0.01 0.12 0.06 -0.04 1.87 2.02 1j03A11 LYS 76 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1j03A11 LYS 76 HG2 0.01 -0.21 0.04 -0.04 1.46 1.27 1j03A11 LYS 76 HG3 0.02 0.10 -0.32 -0.04 1.46 1.22 1j03A11 LYS 76 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1j03A11 LYS 76 HD3 0.01 0.08 -0.00 -0.04 1.68 1.73 1j03A11 LYS 76 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 1j03A11 LYS 76 HE3 0.01 -0.06 0.04 -0.04 2.99 2.95 1j03A11 GLU 77 H 0.01 0.01 -0.30 -0.55 8.60 7.78 1j03A11 GLU 77 HA 0.04 0.15 0.37 -0.75 4.29 4.09 1j03A11 GLU 77 HB2 0.02 0.04 0.07 -0.04 2.09 2.19 1j03A11 GLU 77 HB3 0.03 -0.01 0.16 -0.04 1.99 2.12 1j03A11 GLU 77 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1j03A11 GLU 77 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 1j03A11 ILE 78 H 0.01 0.75 -0.16 -0.55 8.25 8.30 1j03A11 ILE 78 HA 0.02 -0.09 0.37 -0.75 4.18 3.73 1j03A11 ILE 78 HB 0.01 -0.05 0.22 -0.04 1.89 2.02 1j03A11 ILE 78 HG12 0.01 -0.27 -0.13 -0.04 1.49 1.06 1j03A11 ILE 78 HG13 0.01 0.12 -0.31 -0.04 1.21 0.98 1j03A11 ILE 78 HG23 0.00 0.00 -0.15 -0.04 0.93 0.75 1j03A11 ILE 78 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 1j03A11 ASN 79 H -0.00 0.92 -0.16 -0.55 8.53 8.74 1j03A11 ASN 79 HA -0.02 -0.00 0.32 -0.75 4.76 4.30 1j03A11 ASN 79 HB2 -0.01 0.19 0.16 -0.04 2.88 3.18 1j03A11 ASN 79 HB3 -0.04 0.02 -0.06 -0.04 2.79 2.68 1j03A11 ASN 79 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.86 1j03A11 ASN 79 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.60 1j03A11 THR 80 H -0.01 0.26 -0.22 -0.55 8.28 7.76 1j03A11 THR 80 HA -0.18 0.07 0.60 -0.75 4.39 4.12 1j03A11 THR 80 HB 0.05 -0.02 0.32 -0.04 4.32 4.62 1j03A11 THR 80 HG23 -0.08 0.02 0.04 -0.04 1.22 1.16 1j03A11 LEU 81 H 0.07 1.62 0.28 -0.55 8.37 9.79 1j03A11 LEU 81 HA 0.28 0.02 0.34 -0.75 4.35 4.24 1j03A11 LEU 81 HB2 0.06 0.03 0.11 -0.04 1.64 1.80 1j03A11 LEU 81 HB3 0.04 -0.00 -0.15 -0.04 1.64 1.49 1j03A11 LEU 81 HG 0.00 -0.16 -0.10 -0.04 1.64 1.34 1j03A11 LEU 81 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1j03A11 LEU 81 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 1j03A11 ASN 82 H 0.03 0.80 0.13 -0.55 8.53 8.95 1j03A11 ASN 82 HA 0.04 -0.07 0.34 -0.75 4.76 4.32 1j03A11 ASN 82 HB2 0.01 -0.05 0.13 -0.04 2.88 2.92 1j03A11 ASN 82 HB3 -0.00 0.08 0.01 -0.04 2.79 2.84 1j03A11 ASN 82 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.97 1j03A11 ASN 82 HD22 0.01 0.03 -0.23 -0.04 7.74 7.51 1j03A11 ASP 83 H -0.03 0.34 -0.60 -0.55 8.40 7.56 1j03A11 ASP 83 HA -0.05 0.01 0.49 -0.75 4.63 4.32 1j03A11 ASP 83 HB2 -0.16 0.28 0.32 -0.04 2.71 3.10 1j03A11 ASP 83 HB3 -0.25 -0.06 -0.01 -0.04 2.70 2.34 1j03A11 TRP 84 H 0.06 0.53 -0.16 -0.55 7.97 7.85 1j03A11 TRP 84 HA -0.12 -0.00 0.42 -0.75 4.62 4.17 1j03A11 TRP 84 HB2 -0.19 0.08 0.31 -0.04 3.23 3.38 1j03A11 TRP 84 HB3 -0.45 -0.12 -0.02 -0.04 3.23 2.61 1j03A11 TRP 84 HD1 -0.13 -0.17 -0.76 -0.04 7.22 6.12 1j03A11 TRP 84 HE1 -0.04 0.27 0.13 -0.04 10.20 10.51 1j03A11 TRP 84 HE3 -0.07 -0.11 0.09 -0.04 7.59 7.46 1j03A11 TRP 84 HZ2 0.06 0.03 0.00 -0.04 7.44 7.49 1j03A11 TRP 84 HZ3 0.32 -0.02 -0.04 -0.04 7.13 7.34 1j03A11 TRP 84 HH2 0.12 -0.02 -0.02 -0.04 7.19 7.23 1j03A11 GLU 85 H 0.10 0.55 -0.21 -0.55 8.60 8.49 1j03A11 GLU 85 HA 0.01 0.00 0.36 -0.75 4.29 3.91 1j03A11 GLU 85 HB2 0.20 -0.06 -0.02 -0.04 2.09 2.16 1j03A11 GLU 85 HB3 0.10 0.18 0.12 -0.04 1.99 2.35 1j03A11 GLU 85 HG2 0.38 -0.06 -0.15 -0.04 2.34 2.46 1j03A11 GLU 85 HG3 0.19 -0.01 -0.06 -0.04 2.34 2.43 1j03A11 THR 86 H 0.04 0.35 -0.22 -0.55 8.28 7.91 1j03A11 THR 86 HA 0.05 0.04 0.41 -0.75 4.39 4.13 1j03A11 THR 86 HB -0.00 0.08 0.20 -0.04 4.32 4.56 1j03A11 THR 86 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 1j03A11 LYS 87 H 0.03 0.57 -0.24 -0.55 8.42 8.22 1j03A11 LYS 87 HA -0.01 0.07 0.50 -0.75 4.32 4.13 1j03A11 LYS 87 HB2 0.16 0.05 0.17 -0.04 1.87 2.21 1j03A11 LYS 87 HB3 0.03 -0.06 0.03 -0.04 1.79 1.74 1j03A11 LYS 87 HG2 -0.14 -0.07 -0.00 -0.04 1.46 1.21 1j03A11 LYS 87 HG3 -0.10 0.09 0.05 -0.04 1.46 1.45 1j03A11 LYS 87 HD2 -0.51 0.01 -0.42 -0.04 1.69 0.73 1j03A11 LYS 87 HD3 -0.64 -0.05 -0.05 -0.04 1.68 0.90 1j03A11 LYS 87 HE2 -0.22 -0.02 -0.03 -0.04 2.99 2.69 1j03A11 LYS 87 HE3 -0.41 -0.01 -0.06 -0.04 2.99 2.46 1j03A11 PHE 88 H 0.22 0.87 0.03 -0.55 8.34 8.90 1j03A11 PHE 88 HA -0.20 -0.04 0.55 -0.75 4.62 4.18 1j03A11 PHE 88 HB2 -0.45 0.20 0.20 -0.04 3.15 3.06 1j03A11 PHE 88 HB3 -1.31 -0.03 -0.08 -0.04 3.06 1.59 1j03A11 PHE 88 HD2 0.14 -0.02 -0.10 -0.04 7.28 7.27 1j03A11 PHE 88 HE2 -0.17 -0.02 -0.08 -0.04 7.38 7.06 1j03A11 PHE 88 HZ -0.27 -0.02 -0.07 -0.04 7.32 6.92 1j03A11 GLU 89 H -0.28 0.93 0.00 -0.55 8.60 8.70 1j03A11 GLU 89 HA 0.20 0.11 0.44 -0.75 4.29 4.28 1j03A11 GLU 89 HB2 0.47 -0.10 0.08 -0.04 2.09 2.50 1j03A11 GLU 89 HB3 0.38 0.06 0.11 -0.04 1.99 2.49 1j03A11 GLU 89 HG2 0.13 -0.13 -0.10 -0.04 2.34 2.20 1j03A11 GLU 89 HG3 0.06 0.20 -0.10 -0.04 2.34 2.46 1j03A11 ALA 90 H -0.03 0.11 -0.75 -0.55 8.40 7.18 1j03A11 ALA 90 HA 0.01 0.07 0.69 -0.75 4.34 4.37 1j03A11 ALA 90 HB3 -0.01 -0.04 0.14 -0.04 1.41 1.46 1j03A11 LYS 91 H -0.10 0.08 -0.47 -0.55 8.42 7.38 1j03A11 LYS 91 HA -0.09 0.12 0.95 -0.75 4.32 4.54 1j03A11 LYS 91 HB2 -0.32 0.14 0.27 -0.04 1.87 1.92 1j03A11 LYS 91 HB3 -0.41 -0.11 0.05 -0.04 1.79 1.28 1j03A11 LYS 91 HG2 -0.09 0.07 -0.16 -0.04 1.46 1.24 1j03A11 LYS 91 HG3 -0.11 0.01 -0.01 -0.04 1.46 1.32 1j03A11 LYS 91 HD2 -0.16 -0.03 0.01 -0.04 1.69 1.46 1j03A11 LYS 91 HD3 -0.08 -0.03 0.00 -0.04 1.68 1.53 1j03A11 LYS 91 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1j03A11 LYS 91 HE3 -0.14 0.01 -0.02 -0.04 2.99 2.80 1j03A11 TYR 92 H -0.30 0.09 0.33 -0.55 8.29 7.86 1j03A11 TYR 92 HA -0.08 0.01 0.58 -0.75 4.56 4.31 1j03A11 TYR 92 HB2 -0.31 0.06 0.19 -0.04 3.06 2.96 1j03A11 TYR 92 HB3 -0.07 -0.12 0.10 -0.04 2.98 2.84 1j03A11 TYR 92 HD2 -1.04 -0.02 0.10 -0.04 7.15 6.14 1j03A11 TYR 92 HE2 -0.84 -0.05 -0.02 -0.04 6.85 5.90 1j03A11 PRO 93 HA 0.09 0.17 0.57 -0.51 4.44 4.77 1j03A11 PRO 93 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.20 1j03A11 PRO 93 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 1j03A11 PRO 93 HG2 0.04 -0.10 0.12 -0.04 2.03 2.06 1j03A11 PRO 93 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 1j03A11 PRO 93 HD2 0.13 0.14 0.37 -0.04 3.68 4.28 1j03A11 PRO 93 HD3 0.16 0.19 0.30 -0.04 3.65 4.26 1j03A11 VAL 94 H 0.08 0.21 0.20 -0.55 8.24 8.18 1j03A11 VAL 94 HA -0.05 0.20 0.90 -0.75 4.13 4.43 1j03A11 VAL 94 HB 0.01 -0.02 0.22 -0.04 2.12 2.29 1j03A11 VAL 94 HG13 -0.19 -0.03 0.02 -0.04 0.97 0.73 1j03A11 VAL 94 HG23 0.24 0.03 0.03 -0.04 0.95 1.21 1j03A11 VAL 95 H -0.32 0.29 0.15 -0.55 8.24 7.82 1j03A11 VAL 95 HA -0.14 0.15 0.59 -0.75 4.13 3.97 1j03A11 VAL 95 HB -0.50 -0.01 0.04 -0.04 2.12 1.61 1j03A11 VAL 95 HG13 -0.32 0.00 -0.13 -0.04 0.97 0.48 1j03A11 VAL 95 HG23 -1.63 0.01 -0.24 -0.04 0.95 -0.95 1j03A11 GLY 96 H -0.22 0.36 -0.05 -0.55 8.43 7.98 1j03A11 GLY 96 HA2 -0.01 0.05 0.30 -0.51 4.01 3.83 1j03A11 GLY 96 HA3 0.14 0.00 0.51 -0.51 4.01 4.16 1j03A11 ARG 97 H 0.01 0.17 0.21 -0.55 8.46 8.29 1j03A11 ARG 97 HA -0.13 -0.16 1.29 -0.75 4.34 4.58 1j03A11 ARG 97 HB2 -0.08 0.02 0.15 -0.04 1.90 1.95 1j03A11 ARG 97 HB3 -0.04 -0.07 0.12 -0.04 1.80 1.77 1j03A11 ARG 97 HG2 -0.02 -0.08 0.03 -0.04 1.67 1.57 1j03A11 ARG 97 HG3 -0.01 0.14 -0.28 -0.04 1.67 1.48 1j03A11 ARG 97 HD2 -0.02 0.20 0.02 -0.04 3.22 3.38 1j03A11 ARG 97 HD3 -0.04 -0.11 -0.01 -0.04 3.22 3.02 1j03A11 VAL 98 H -0.07 0.04 -0.00 -0.55 8.24 7.66 1j03A11 VAL 98 HA 0.05 0.27 0.32 -0.75 4.13 4.01 1j03A11 VAL 98 HB -0.02 0.01 -0.08 -0.04 2.12 1.99 1j03A11 VAL 98 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1j03A11 VAL 98 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.63 1j03A11 VAL 99 H 0.03 -0.04 0.00 -0.55 8.24 7.69 1j03A11 VAL 99 HA 0.01 0.23 0.66 -0.75 4.13 4.27 1j03A11 VAL 99 HB 0.00 -0.04 0.02 -0.04 2.12 2.07 1j03A11 VAL 99 HG13 -0.00 0.12 -0.07 -0.04 0.97 0.98 1j03A11 VAL 99 HG23 0.02 0.02 -0.42 -0.04 0.95 0.53 1j03A11 SER 100 H 0.02 0.09 0.05 -0.55 8.46 8.08 1j03A11 SER 100 HA 0.01 0.25 0.57 -0.75 4.49 4.57 1j03A11 SER 100 HB2 0.00 0.03 -0.01 -0.04 3.95 3.94 1j03A11 SER 100 HB3 0.01 0.03 0.08 -0.04 3.93 4.01