============================================================================= 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 -10.747 -3.871 -3.490 -99.200 -91.000 TYR 13 0.840 -12.827 1.045 -0.024 -99.200 -91.000 TYR 23 0.840 -9.846 -2.446 1.383 -99.200 -91.000 PHE 31 1.000 -0.163 -6.630 0.425 -99.200 -91.000 PHE 39 1.000 -0.381 2.378 14.406 -99.200 -91.000 TYR 40 0.840 -1.260 2.003 5.488 -99.200 -91.000 TYR 46 0.840 1.599 2.527 8.612 -99.200 -91.000 PHE 49 1.000 3.684 4.891 3.570 -99.200 -91.000 TRP 86 1.040 8.605 -1.559 3.679 -99.200 -91.000 TRP6 86 1.020 7.406 -1.423 5.693 -99.200 -91.000 PHE 90 1.000 2.202 -2.920 4.675 -99.200 -91.000 TYR 94 0.840 -1.004 -4.055 7.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j03A16 GLY -1 HA2 -0.02 -0.07 0.18 -0.51 4.01 3.59 1j03A16 GLY -1 HA3 -0.02 -0.06 0.20 -0.51 4.01 3.63 1j03A16 PRO 0 HA -0.02 0.19 0.49 -0.51 4.44 4.59 1j03A16 PRO 0 HB2 -0.01 -0.18 0.17 -0.04 2.28 2.21 1j03A16 PRO 0 HB3 -0.02 0.11 0.08 -0.04 2.02 2.15 1j03A16 PRO 0 HG2 -0.02 -0.09 0.08 -0.04 2.03 1.96 1j03A16 PRO 0 HG3 -0.03 0.09 0.05 -0.04 2.03 2.10 1j03A16 PRO 0 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 1j03A16 PRO 0 HD3 -0.02 0.14 0.16 -0.04 3.65 3.90 1j03A16 MET 1 H 0.02 0.21 0.13 -0.55 8.47 8.28 1j03A16 MET 1 HA -0.11 0.22 0.67 -0.75 4.52 4.55 1j03A16 MET 1 HB2 0.17 0.37 0.28 -0.04 2.15 2.92 1j03A16 MET 1 HB3 -0.23 -0.06 0.19 -0.04 2.03 1.88 1j03A16 MET 1 HG2 -0.05 0.04 -0.05 -0.04 2.63 2.53 1j03A16 MET 1 HG3 0.01 0.01 0.05 -0.04 2.56 2.60 1j03A16 MET 1 HE3 0.07 -0.01 0.01 -0.04 2.10 2.13 1j03A16 GLU 2 H -0.03 0.17 -0.77 -0.55 8.60 7.42 1j03A16 GLU 2 HA 0.06 -0.09 0.31 -0.75 4.29 3.81 1j03A16 GLU 2 HB2 -0.04 -0.08 -0.07 -0.04 2.09 1.85 1j03A16 GLU 2 HB3 -0.01 0.19 -0.02 -0.04 1.99 2.11 1j03A16 GLU 2 HG2 -0.02 -0.10 -0.00 -0.04 2.34 2.18 1j03A16 GLU 2 HG3 -0.04 0.18 -0.08 -0.04 2.34 2.36 1j03A16 PHE 3 H 0.24 0.06 -0.22 -0.55 8.34 7.86 1j03A16 PHE 3 HA -0.03 0.25 0.94 -0.75 4.62 5.03 1j03A16 PHE 3 HB2 -0.09 -0.11 -0.12 -0.04 3.15 2.79 1j03A16 PHE 3 HB3 -0.01 -0.02 -0.16 -0.04 3.06 2.82 1j03A16 PHE 3 HD2 -0.10 -0.18 -0.33 -0.04 7.28 6.63 1j03A16 PHE 3 HE2 -0.20 0.12 -0.12 -0.04 7.38 7.14 1j03A16 PHE 3 HZ -0.21 -0.01 -0.06 -0.04 7.32 7.00 1j03A16 THR 4 H 0.04 0.25 0.17 -0.55 8.28 8.20 1j03A16 THR 4 HA 0.05 -0.13 0.73 -0.75 4.39 4.29 1j03A16 THR 4 HB 0.03 0.10 0.18 -0.04 4.32 4.59 1j03A16 THR 4 HG23 -0.01 0.07 0.01 -0.04 1.22 1.25 1j03A16 ALA 5 H 0.05 0.19 0.19 -0.55 8.40 8.29 1j03A16 ALA 5 HA 0.08 0.10 0.29 -0.75 4.34 4.06 1j03A16 ALA 5 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 1j03A16 GLU 6 H 0.06 -0.04 -0.43 -0.55 8.60 7.65 1j03A16 GLU 6 HA 0.05 0.19 0.44 -0.75 4.29 4.23 1j03A16 GLU 6 HB2 0.04 -0.07 0.07 -0.04 2.09 2.09 1j03A16 GLU 6 HB3 0.04 0.06 -0.08 -0.04 1.99 1.98 1j03A16 GLU 6 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1j03A16 GLU 6 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.32 1j03A16 GLN 7 H 0.10 -0.04 -0.11 -0.55 8.47 7.89 1j03A16 GLN 7 HA 0.16 0.16 0.48 -0.75 4.36 4.40 1j03A16 GLN 7 HB2 0.12 -0.20 0.19 -0.04 2.15 2.21 1j03A16 GLN 7 HB3 0.29 0.07 -0.05 -0.04 2.02 2.29 1j03A16 GLN 7 HG2 0.06 0.07 0.03 -0.04 2.40 2.51 1j03A16 GLN 7 HG3 0.12 0.05 0.03 -0.04 2.39 2.56 1j03A16 GLN 7 HE21 0.00 0.05 0.00 -0.04 6.97 6.99 1j03A16 GLN 7 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1j03A16 LEU 8 H 0.21 0.97 -0.06 -0.55 8.37 8.94 1j03A16 LEU 8 HA 0.37 0.04 0.28 -0.75 4.35 4.29 1j03A16 LEU 8 HB2 0.16 -0.08 -0.21 -0.04 1.64 1.47 1j03A16 LEU 8 HB3 0.15 0.01 -0.20 -0.04 1.64 1.56 1j03A16 LEU 8 HG 0.08 -0.12 -0.31 -0.04 1.64 1.25 1j03A16 LEU 8 HD13 0.11 0.01 -0.54 -0.04 0.93 0.47 1j03A16 LEU 8 HD23 0.11 -0.00 -0.14 -0.04 0.89 0.82 1j03A16 SER 9 H 0.14 0.39 -0.43 -0.55 8.46 8.00 1j03A16 SER 9 HA 0.10 0.13 0.33 -0.75 4.49 4.29 1j03A16 SER 9 HB2 0.07 0.10 0.19 -0.04 3.95 4.27 1j03A16 SER 9 HB3 0.06 0.08 0.07 -0.04 3.93 4.10 1j03A16 GLN 10 H 0.18 0.32 -1.13 -0.55 8.47 7.29 1j03A16 GLN 10 HA -0.11 0.05 0.48 -0.75 4.36 4.03 1j03A16 GLN 10 HB2 -0.39 0.07 0.06 -0.04 2.15 1.85 1j03A16 GLN 10 HB3 -0.31 -0.13 0.12 -0.04 2.02 1.66 1j03A16 GLN 10 HG2 0.10 0.06 0.16 -0.04 2.40 2.68 1j03A16 GLN 10 HG3 0.09 -0.19 0.14 -0.04 2.39 2.40 1j03A16 GLN 10 HE21 -0.06 -0.04 0.03 -0.04 6.97 6.86 1j03A16 GLN 10 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 1j03A16 TYR 11 H 0.23 0.80 -0.31 -0.55 8.29 8.46 1j03A16 TYR 11 HA -0.10 0.12 0.90 -0.75 4.56 4.72 1j03A16 TYR 11 HB2 -0.18 -0.04 0.23 -0.04 3.06 3.03 1j03A16 TYR 11 HB3 -0.49 0.13 0.00 -0.04 2.98 2.58 1j03A16 TYR 11 HD2 -0.13 0.13 -0.04 -0.04 7.15 7.07 1j03A16 TYR 11 HE2 0.12 -0.03 -0.06 -0.04 6.85 6.84 1j03A16 ASN 12 H 0.00 0.21 -0.24 -0.55 8.53 7.95 1j03A16 ASN 12 HA 0.08 0.04 0.85 -0.75 4.76 4.98 1j03A16 ASN 12 HB2 0.10 0.24 -0.57 -0.04 2.88 2.61 1j03A16 ASN 12 HB3 0.07 0.00 -0.18 -0.04 2.79 2.64 1j03A16 ASN 12 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.88 1j03A16 ASN 12 HD22 0.06 0.15 0.04 -0.04 7.74 7.95 1j03A16 GLY 13 H -0.00 0.02 -0.20 -0.55 8.43 7.70 1j03A16 GLY 13 HA2 0.00 -0.04 0.26 -0.51 4.01 3.72 1j03A16 GLY 13 HA3 0.04 0.26 0.49 -0.51 4.01 4.29 1j03A16 THR 14 H -0.03 0.02 0.10 -0.55 8.28 7.82 1j03A16 THR 14 HA -0.02 0.11 0.52 -0.75 4.39 4.24 1j03A16 THR 14 HB -0.03 -0.04 -0.06 -0.04 4.32 4.14 1j03A16 THR 14 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 1j03A16 ASP 15 H -0.06 0.04 0.15 -0.55 8.40 7.97 1j03A16 ASP 15 HA -0.04 0.15 0.59 -0.75 4.63 4.58 1j03A16 ASP 15 HB2 -0.10 0.11 0.14 -0.04 2.71 2.81 1j03A16 ASP 15 HB3 -0.06 -0.25 0.14 -0.04 2.70 2.49 1j03A16 GLU 16 H -0.03 0.00 0.14 -0.55 8.60 8.17 1j03A16 GLU 16 HA -0.02 0.25 0.77 -0.75 4.29 4.53 1j03A16 GLU 16 HB2 -0.01 -0.09 0.22 -0.04 2.09 2.17 1j03A16 GLU 16 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1j03A16 GLU 16 HG2 -0.02 0.04 -0.10 -0.04 2.34 2.22 1j03A16 GLU 16 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 1j03A16 SER 17 H -0.01 0.04 0.14 -0.55 8.46 8.09 1j03A16 SER 17 HA 0.01 0.09 0.35 -0.75 4.49 4.18 1j03A16 SER 17 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 1j03A16 SER 17 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 1j03A16 LYS 18 H -0.02 -0.10 -0.14 -0.55 8.42 7.61 1j03A16 LYS 18 HA 0.07 0.04 0.34 -0.75 4.32 4.01 1j03A16 LYS 18 HB2 -0.11 -0.21 0.09 -0.04 1.87 1.61 1j03A16 LYS 18 HB3 -0.18 0.12 0.04 -0.04 1.79 1.73 1j03A16 LYS 18 HG2 -0.39 0.05 0.06 -0.04 1.46 1.14 1j03A16 LYS 18 HG3 -0.48 0.07 0.01 -0.04 1.46 1.02 1j03A16 LYS 18 HD2 0.02 -0.08 0.01 -0.04 1.69 1.60 1j03A16 LYS 18 HD3 -0.06 -0.05 0.04 -0.04 1.68 1.57 1j03A16 LYS 18 HE2 0.23 0.05 -0.01 -0.04 2.99 3.22 1j03A16 LYS 18 HE3 0.14 -0.02 -0.02 -0.04 2.99 3.06 1j03A16 PRO 19 HA -0.07 0.16 0.53 -0.51 4.44 4.55 1j03A16 PRO 19 HB2 -0.32 -0.06 0.12 -0.04 2.28 1.98 1j03A16 PRO 19 HB3 -0.04 0.04 0.16 -0.04 2.02 2.13 1j03A16 PRO 19 HG2 -0.41 0.01 -0.03 -0.04 2.03 1.56 1j03A16 PRO 19 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 1j03A16 PRO 19 HD2 0.37 0.06 0.12 -0.04 3.68 4.19 1j03A16 PRO 19 HD3 0.12 0.12 0.13 -0.04 3.65 3.98 1j03A16 ILE 20 H -0.21 0.06 0.22 -0.55 8.25 7.76 1j03A16 ILE 20 HA -0.17 0.32 0.91 -0.75 4.18 4.48 1j03A16 ILE 20 HB -0.10 -0.22 0.01 -0.04 1.89 1.54 1j03A16 ILE 20 HG12 0.02 0.09 -0.21 -0.04 1.49 1.35 1j03A16 ILE 20 HG13 -0.05 0.18 -0.48 -0.04 1.21 0.82 1j03A16 ILE 20 HG23 -0.09 0.05 -0.25 -0.04 0.93 0.60 1j03A16 ILE 20 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 1j03A16 TYR 21 H -0.09 0.72 0.32 -0.55 8.29 8.69 1j03A16 TYR 21 HA -0.27 0.33 1.14 -0.75 4.56 4.99 1j03A16 TYR 21 HB2 -0.21 0.07 0.09 -0.04 3.06 2.96 1j03A16 TYR 21 HB3 -0.36 -0.05 -0.08 -0.04 2.98 2.45 1j03A16 TYR 21 HD2 -0.58 0.11 -0.11 -0.04 7.15 6.53 1j03A16 TYR 21 HE2 -0.52 -0.00 -0.09 -0.04 6.85 6.19 1j03A16 VAL 22 H -0.08 0.81 0.41 -0.55 8.24 8.83 1j03A16 VAL 22 HA 0.03 0.22 0.99 -0.75 4.13 4.61 1j03A16 VAL 22 HB 0.09 -0.04 -0.04 -0.04 2.12 2.09 1j03A16 VAL 22 HG13 0.32 0.00 -0.00 -0.04 0.97 1.24 1j03A16 VAL 22 HG23 -1.07 -0.01 -0.28 -0.04 0.95 -0.44 1j03A16 ALA 23 H 0.08 0.35 0.02 -0.55 8.40 8.31 1j03A16 ALA 23 HA 0.02 0.47 0.89 -0.75 4.34 4.96 1j03A16 ALA 23 HB3 0.03 -0.03 -0.17 -0.04 1.41 1.19 1j03A16 ILE 24 H 0.07 0.51 0.24 -0.55 8.25 8.52 1j03A16 ILE 24 HA 0.03 0.01 0.69 -0.75 4.18 4.15 1j03A16 ILE 24 HB 0.50 0.07 0.04 -0.04 1.89 2.46 1j03A16 ILE 24 HG12 -0.03 0.09 -0.22 -0.04 1.49 1.29 1j03A16 ILE 24 HG13 0.34 -0.05 -0.85 -0.04 1.21 0.60 1j03A16 ILE 24 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 1j03A16 ILE 24 HD13 -0.22 0.01 -0.18 -0.04 0.88 0.45 1j03A16 LYS 25 H 0.02 0.16 0.06 -0.55 8.42 8.10 1j03A16 LYS 25 HA 0.02 -0.04 0.31 -0.75 4.32 3.85 1j03A16 LYS 25 HB2 0.07 0.25 0.12 -0.04 1.87 2.27 1j03A16 LYS 25 HB3 0.03 0.02 0.16 -0.04 1.79 1.97 1j03A16 LYS 25 HG2 0.03 -0.00 -0.07 -0.04 1.46 1.38 1j03A16 LYS 25 HG3 0.04 -0.17 -0.24 -0.04 1.46 1.05 1j03A16 LYS 25 HD2 0.08 0.03 -0.21 -0.04 1.69 1.55 1j03A16 LYS 25 HD3 0.13 0.14 -0.20 -0.04 1.68 1.71 1j03A16 LYS 25 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.88 1j03A16 LYS 25 HE3 0.07 0.09 0.04 -0.04 2.99 3.15 1j03A16 GLY 26 H 0.01 -0.11 -0.51 -0.55 8.43 7.28 1j03A16 GLY 26 HA2 -0.00 -0.02 0.19 -0.51 4.01 3.67 1j03A16 GLY 26 HA3 -0.00 0.27 0.68 -0.51 4.01 4.45 1j03A16 ARG 27 H -0.02 0.09 -0.21 -0.55 8.46 7.77 1j03A16 ARG 27 HA -0.17 0.11 1.19 -0.75 4.34 4.72 1j03A16 ARG 27 HB2 -0.09 0.06 -0.03 -0.04 1.90 1.80 1j03A16 ARG 27 HB3 -0.34 0.01 0.08 -0.04 1.80 1.51 1j03A16 ARG 27 HG2 -0.63 0.19 0.02 -0.04 1.67 1.21 1j03A16 ARG 27 HG3 -0.22 -0.03 0.03 -0.04 1.67 1.41 1j03A16 ARG 27 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1j03A16 ARG 27 HD3 -0.50 0.05 -0.05 -0.04 3.22 2.67 1j03A16 VAL 28 H -0.28 0.36 0.45 -0.55 8.24 8.21 1j03A16 VAL 28 HA -0.19 0.31 0.78 -0.75 4.13 4.28 1j03A16 VAL 28 HB -0.36 0.04 -0.23 -0.04 2.12 1.53 1j03A16 VAL 28 HG13 -0.67 0.02 -0.24 -0.04 0.97 0.04 1j03A16 VAL 28 HG23 -0.07 -0.08 -0.33 -0.04 0.95 0.42 1j03A16 PHE 29 H -0.02 0.95 0.49 -0.55 8.34 9.20 1j03A16 PHE 29 HA -0.10 0.24 0.96 -0.75 4.62 4.97 1j03A16 PHE 29 HB2 0.06 -0.06 -0.01 -0.04 3.15 3.10 1j03A16 PHE 29 HB3 -0.01 0.07 -0.15 -0.04 3.06 2.92 1j03A16 PHE 29 HD2 0.12 0.06 -0.26 -0.04 7.28 7.16 1j03A16 PHE 29 HE2 0.08 -0.01 -0.02 -0.04 7.38 7.39 1j03A16 PHE 29 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.30 1j03A16 ASP 30 H 0.07 0.66 0.19 -0.55 8.40 8.78 1j03A16 ASP 30 HA -0.01 0.23 1.06 -0.75 4.63 5.15 1j03A16 ASP 30 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 1j03A16 ASP 30 HB3 0.02 0.23 0.33 -0.04 2.70 3.24 1j03A16 VAL 31 H -0.34 0.39 0.27 -0.55 8.24 8.02 1j03A16 VAL 31 HA -1.08 0.26 0.87 -0.75 4.13 3.43 1j03A16 VAL 31 HB -0.76 -0.00 0.05 -0.04 2.12 1.37 1j03A16 VAL 31 HG13 -1.74 0.07 -0.37 -0.04 0.97 -1.11 1j03A16 VAL 31 HG23 -1.02 0.00 -0.22 -0.04 0.95 -0.33 1j03A16 THR 32 H -0.12 0.22 0.20 -0.55 8.28 8.04 1j03A16 THR 32 HA -0.00 0.03 0.43 -0.75 4.39 4.09 1j03A16 THR 32 HB -0.06 -0.12 0.27 -0.04 4.32 4.37 1j03A16 THR 32 HG23 0.00 0.06 0.15 -0.04 1.22 1.39 1j03A16 THR 33 H 0.06 0.08 -0.67 -0.55 8.28 7.20 1j03A16 THR 33 HA 0.09 0.07 0.33 -0.75 4.39 4.13 1j03A16 THR 33 HB 0.12 0.04 0.08 -0.04 4.32 4.52 1j03A16 THR 33 HG23 0.12 0.02 -0.03 -0.04 1.22 1.28 1j03A16 GLY 34 H 0.18 0.41 -0.82 -0.55 8.43 7.65 1j03A16 GLY 34 HA2 0.24 0.14 0.61 -0.51 4.01 4.48 1j03A16 GLY 34 HA3 0.54 0.05 0.33 -0.51 4.01 4.41 1j03A16 LYS 35 H 0.10 0.61 0.12 -0.55 8.42 8.69 1j03A16 LYS 35 HA 0.16 -0.05 0.42 -0.75 4.32 4.10 1j03A16 LYS 35 HB2 0.04 0.03 0.15 -0.04 1.87 2.04 1j03A16 LYS 35 HB3 0.04 0.17 0.23 -0.04 1.79 2.19 1j03A16 LYS 35 HG2 -0.01 -0.05 -0.14 -0.04 1.46 1.22 1j03A16 LYS 35 HG3 -0.00 -0.05 -0.16 -0.04 1.46 1.20 1j03A16 LYS 35 HD2 -0.00 0.09 -0.00 -0.04 1.69 1.73 1j03A16 LYS 35 HD3 0.01 0.06 0.05 -0.04 1.68 1.77 1j03A16 LYS 35 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1j03A16 LYS 35 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1j03A16 SER 36 H -0.06 0.10 -0.63 -0.55 8.46 7.32 1j03A16 SER 36 HA -0.16 0.06 0.22 -0.75 4.49 3.85 1j03A16 SER 36 HB2 -0.30 -0.03 0.00 -0.04 3.95 3.58 1j03A16 SER 36 HB3 -0.85 0.05 -0.12 -0.04 3.93 2.97 1j03A16 PHE 37 H 0.11 0.74 -0.39 -0.55 8.34 8.24 1j03A16 PHE 37 HA -0.20 0.12 0.98 -0.75 4.62 4.76 1j03A16 PHE 37 HB2 0.26 0.13 0.12 -0.04 3.15 3.62 1j03A16 PHE 37 HB3 -0.74 -0.09 0.05 -0.04 3.06 2.24 1j03A16 PHE 37 HD2 0.01 0.03 0.05 -0.04 7.28 7.33 1j03A16 PHE 37 HE2 0.04 0.03 -0.02 -0.04 7.38 7.38 1j03A16 PHE 37 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 1j03A16 TYR 38 H 0.43 0.15 0.06 -0.55 8.29 8.38 1j03A16 TYR 38 HA 0.26 0.09 0.62 -0.75 4.56 4.78 1j03A16 TYR 38 HB2 0.27 -0.03 -0.05 -0.04 3.06 3.21 1j03A16 TYR 38 HB3 0.12 0.01 -0.20 -0.04 2.98 2.87 1j03A16 TYR 38 HD2 0.13 0.08 -0.04 -0.04 7.15 7.27 1j03A16 TYR 38 HE2 0.01 0.00 -0.29 -0.04 6.85 6.53 1j03A16 GLY 39 H 0.17 -0.18 0.26 -0.55 8.43 8.14 1j03A16 GLY 39 HA2 0.07 -0.08 0.30 -0.51 4.01 3.79 1j03A16 GLY 39 HA3 0.04 -0.17 0.40 -0.51 4.01 3.77 1j03A16 SER 40 H -0.01 -0.04 -0.06 -0.55 8.46 7.80 1j03A16 SER 40 HA -0.01 0.22 0.31 -0.75 4.49 4.25 1j03A16 SER 40 HB2 -0.03 -0.04 0.05 -0.04 3.95 3.88 1j03A16 SER 40 HB3 -0.04 0.01 0.01 -0.04 3.93 3.86 1j03A16 GLY 41 H -0.04 0.06 0.04 -0.55 8.43 7.94 1j03A16 GLY 41 HA2 -0.05 0.09 0.36 -0.51 4.01 3.90 1j03A16 GLY 41 HA3 -0.05 -0.05 0.39 -0.51 4.01 3.79 1j03A16 GLY 42 H -0.07 0.88 -0.11 -0.55 8.43 8.58 1j03A16 GLY 42 HA2 -0.13 0.17 0.58 -0.51 4.01 4.12 1j03A16 GLY 42 HA3 -0.12 -0.16 0.11 -0.51 4.01 3.33 1j03A16 ASP 43 H -0.32 -0.07 0.40 -0.55 8.40 7.86 1j03A16 ASP 43 HA -0.27 0.19 0.79 -0.75 4.63 4.58 1j03A16 ASP 43 HB2 -0.70 -0.08 0.13 -0.04 2.71 2.02 1j03A16 ASP 43 HB3 -0.92 -0.01 -0.08 -0.04 2.70 1.66 1j03A16 TYR 44 H -0.66 0.72 0.01 -0.55 8.29 7.81 1j03A16 TYR 44 HA -1.10 0.14 0.88 -0.75 4.56 3.73 1j03A16 TYR 44 HB2 -1.72 0.02 0.13 -0.04 3.06 1.45 1j03A16 TYR 44 HB3 -1.05 -0.04 0.09 -0.04 2.98 1.94 1j03A16 TYR 44 HD2 -0.27 0.02 -0.28 -0.04 7.15 6.58 1j03A16 TYR 44 HE2 0.16 0.04 -0.08 -0.04 6.85 6.92 1j03A16 SER 45 H -0.28 0.23 -0.46 -0.55 8.46 7.40 1j03A16 SER 45 HA -0.01 0.47 0.47 -0.75 4.49 4.66 1j03A16 SER 45 HB2 -0.05 0.07 0.02 -0.04 3.95 3.95 1j03A16 SER 45 HB3 -0.11 0.02 -0.04 -0.04 3.93 3.76 1j03A16 MET 46 H -0.25 0.00 -0.19 -0.55 8.47 7.49 1j03A16 MET 46 HA 0.04 0.21 0.58 -0.75 4.52 4.60 1j03A16 MET 46 HB2 0.11 0.00 -0.06 -0.04 2.15 2.16 1j03A16 MET 46 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.97 1j03A16 MET 46 HG2 -0.51 -0.18 -0.01 -0.04 2.63 1.89 1j03A16 MET 46 HG3 0.08 0.02 -0.11 -0.04 2.56 2.52 1j03A16 MET 46 HE3 -0.06 0.02 0.01 -0.04 2.10 2.03 1j03A16 PHE 47 H -0.08 -0.08 -0.32 -0.55 8.34 7.31 1j03A16 PHE 47 HA 0.09 0.03 0.33 -0.75 4.62 4.32 1j03A16 PHE 47 HB2 -0.07 0.10 0.09 -0.04 3.15 3.23 1j03A16 PHE 47 HB3 0.32 -0.06 0.02 -0.04 3.06 3.30 1j03A16 PHE 47 HD2 -0.16 -0.00 -0.19 -0.04 7.28 6.88 1j03A16 PHE 47 HE2 -0.14 0.01 -0.08 -0.04 7.38 7.13 1j03A16 PHE 47 HZ -0.13 0.16 -0.12 -0.04 7.32 7.18 1j03A16 ALA 48 H 0.33 0.47 -0.20 -0.55 8.40 8.46 1j03A16 ALA 48 HA 0.36 -0.19 0.35 -0.75 4.34 4.11 1j03A16 ALA 48 HB3 0.23 0.05 0.15 -0.04 1.41 1.79 1j03A16 GLY 49 H 0.11 0.27 0.33 -0.55 8.43 8.59 1j03A16 GLY 49 HA2 0.11 -0.03 0.20 -0.51 4.01 3.78 1j03A16 GLY 49 HA3 0.11 -0.01 0.20 -0.51 4.01 3.80 1j03A16 LYS 50 H 0.15 0.43 -0.04 -0.55 8.42 8.41 1j03A16 LYS 50 HA 0.08 -0.07 0.53 -0.75 4.32 4.10 1j03A16 LYS 50 HB2 0.17 0.28 -0.14 -0.04 1.87 2.14 1j03A16 LYS 50 HB3 0.10 -0.14 -0.06 -0.04 1.79 1.65 1j03A16 LYS 50 HG2 0.08 -0.06 0.21 -0.04 1.46 1.65 1j03A16 LYS 50 HG3 0.10 0.26 -0.50 -0.04 1.46 1.28 1j03A16 LYS 50 HD2 0.08 -0.06 0.02 -0.04 1.69 1.70 1j03A16 LYS 50 HD3 0.06 -0.14 0.04 -0.04 1.68 1.60 1j03A16 LYS 50 HE2 0.07 0.05 -0.01 -0.04 2.99 3.06 1j03A16 LYS 50 HE3 0.09 0.22 0.06 -0.04 2.99 3.33 1j03A16 ASP 51 H 0.04 0.14 -0.05 -0.55 8.40 7.99 1j03A16 ASP 51 HA 0.01 0.31 0.59 -0.75 4.63 4.78 1j03A16 ASP 51 HB2 0.02 -0.04 -0.05 -0.04 2.71 2.60 1j03A16 ASP 51 HB3 0.00 -0.08 -0.72 -0.04 2.70 1.86 1j03A16 ALA 52 H -0.14 0.45 0.23 -0.55 8.40 8.39 1j03A16 ALA 52 HA -0.23 0.11 0.79 -0.75 4.34 4.26 1j03A16 ALA 52 HB3 -0.93 0.05 0.06 -0.04 1.41 0.54 1j03A16 SER 53 H -0.11 0.33 -0.25 -0.55 8.46 7.88 1j03A16 SER 53 HA -0.13 0.15 0.55 -0.75 4.49 4.30 1j03A16 SER 53 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.89 1j03A16 SER 53 HB3 -0.04 -0.16 0.09 -0.04 3.93 3.78 1j03A16 ARG 54 H -0.07 0.33 0.18 -0.55 8.46 8.34 1j03A16 ARG 54 HA -0.03 -0.03 0.48 -0.75 4.34 4.01 1j03A16 ARG 54 HB2 -0.03 0.02 0.19 -0.04 1.90 2.04 1j03A16 ARG 54 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.77 1j03A16 ARG 54 HG2 -0.03 -0.22 0.13 -0.04 1.67 1.51 1j03A16 ARG 54 HG3 -0.02 0.25 0.15 -0.04 1.67 2.01 1j03A16 ARG 54 HD2 -0.01 -0.14 -0.02 -0.04 3.22 3.01 1j03A16 ARG 54 HD3 -0.01 0.18 -0.02 -0.04 3.22 3.33 1j03A16 ALA 55 H -0.15 0.22 -0.39 -0.55 8.40 7.53 1j03A16 ALA 55 HA -0.04 -0.09 0.30 -0.75 4.34 3.75 1j03A16 ALA 55 HB3 -0.21 0.04 -0.14 -0.04 1.41 1.05 1j03A16 LEU 56 H -0.43 0.30 -0.47 -0.55 8.37 7.23 1j03A16 LEU 56 HA -1.03 0.09 0.36 -0.75 4.35 3.02 1j03A16 LEU 56 HB2 -0.44 0.14 0.30 -0.04 1.64 1.60 1j03A16 LEU 56 HB3 -0.44 -0.04 0.01 -0.04 1.64 1.13 1j03A16 LEU 56 HG -2.58 -0.01 0.03 -0.04 1.64 -0.97 1j03A16 LEU 56 HD13 -1.23 -0.06 0.01 -0.04 0.93 -0.39 1j03A16 LEU 56 HD23 -0.66 -0.04 -0.04 -0.04 0.89 0.11 1j03A16 GLY 57 H -0.05 0.48 -0.16 -0.55 8.43 8.15 1j03A16 GLY 57 HA2 0.16 -0.06 0.42 -0.51 4.01 4.01 1j03A16 GLY 57 HA3 0.05 -0.16 0.46 -0.51 4.01 3.85 1j03A16 LYS 58 H 0.03 0.32 0.09 -0.55 8.42 8.31 1j03A16 LYS 58 HA 0.05 0.00 0.32 -0.75 4.32 3.94 1j03A16 LYS 58 HB2 0.03 -0.00 0.01 -0.04 1.87 1.87 1j03A16 LYS 58 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 1j03A16 LYS 58 HG2 0.02 -0.03 0.03 -0.04 1.46 1.45 1j03A16 LYS 58 HG3 0.02 -0.14 0.11 -0.04 1.46 1.42 1j03A16 LYS 58 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1j03A16 LYS 58 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1j03A16 LYS 58 HE2 0.01 -0.09 0.10 -0.04 2.99 2.97 1j03A16 LYS 58 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1j03A16 MET 59 H 0.06 0.06 -1.06 -0.55 8.47 6.99 1j03A16 MET 59 HA 0.14 0.11 0.33 -0.75 4.52 4.34 1j03A16 MET 59 HB2 0.13 0.07 0.40 -0.04 2.15 2.71 1j03A16 MET 59 HB3 0.26 -0.11 0.18 -0.04 2.03 2.32 1j03A16 MET 59 HG2 0.38 0.38 -0.05 -0.04 2.63 3.30 1j03A16 MET 59 HG3 0.15 -0.02 -0.55 -0.04 2.56 2.09 1j03A16 MET 59 HE3 0.20 -0.02 0.03 -0.04 2.10 2.27 1j03A16 SER 60 H 0.03 0.24 0.12 -0.55 8.46 8.31 1j03A16 SER 60 HA 0.07 0.30 0.93 -0.75 4.49 5.04 1j03A16 SER 60 HB2 0.04 0.04 -0.12 -0.04 3.95 3.87 1j03A16 SER 60 HB3 0.04 -0.23 -0.03 -0.04 3.93 3.68 1j03A16 LYS 61 H 0.06 0.16 0.10 -0.55 8.42 8.18 1j03A16 LYS 61 HA 0.24 0.24 0.82 -0.75 4.32 4.86 1j03A16 LYS 61 HB2 -0.13 0.05 0.13 -0.04 1.87 1.87 1j03A16 LYS 61 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.77 1j03A16 LYS 61 HG2 0.01 -0.08 -0.14 -0.04 1.46 1.21 1j03A16 LYS 61 HG3 -0.03 0.00 -0.01 -0.04 1.46 1.37 1j03A16 LYS 61 HD2 -0.06 0.08 0.02 -0.04 1.69 1.69 1j03A16 LYS 61 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1j03A16 LYS 61 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1j03A16 LYS 61 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 1j03A16 ASN 62 H 0.06 -0.01 -0.23 -0.55 8.53 7.81 1j03A16 ASN 62 HA 0.03 0.12 0.36 -0.75 4.76 4.51 1j03A16 ASN 62 HB2 0.03 -0.02 0.00 -0.04 2.88 2.85 1j03A16 ASN 62 HB3 0.03 -0.15 0.02 -0.04 2.79 2.65 1j03A16 ASN 62 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 1j03A16 ASN 62 HD22 0.02 0.08 0.00 -0.04 7.74 7.80 1j03A16 GLU 63 H 0.03 0.15 0.20 -0.55 8.60 8.43 1j03A16 GLU 63 HA 0.06 0.25 0.53 -0.75 4.29 4.37 1j03A16 GLU 63 HB2 0.02 -0.02 0.16 -0.04 2.09 2.21 1j03A16 GLU 63 HB3 0.02 0.01 -0.01 -0.04 1.99 1.98 1j03A16 GLU 63 HG2 0.04 0.06 0.12 -0.04 2.34 2.52 1j03A16 GLU 63 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 1j03A16 GLU 64 H 0.03 -0.03 -0.12 -0.55 8.60 7.93 1j03A16 GLU 64 HA 0.02 0.29 0.59 -0.75 4.29 4.44 1j03A16 GLU 64 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 1j03A16 GLU 64 HB3 0.01 0.07 0.03 -0.04 1.99 2.07 1j03A16 GLU 64 HG2 0.02 -0.12 -0.06 -0.04 2.34 2.15 1j03A16 GLU 64 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 1j03A16 ASP 65 H 0.03 0.00 -0.52 -0.55 8.40 7.36 1j03A16 ASP 65 HA -0.00 0.09 0.26 -0.75 4.63 4.22 1j03A16 ASP 65 HB2 0.03 0.20 -0.12 -0.04 2.71 2.78 1j03A16 ASP 65 HB3 -0.03 -0.15 -0.23 -0.04 2.70 2.26 1j03A16 VAL 66 H 0.03 0.21 -0.68 -0.55 8.24 7.26 1j03A16 VAL 66 HA -0.05 -0.11 0.70 -0.75 4.13 3.92 1j03A16 VAL 66 HB 0.06 0.10 0.09 -0.04 2.12 2.33 1j03A16 VAL 66 HG13 0.06 -0.02 -0.58 -0.04 0.97 0.38 1j03A16 VAL 66 HG23 0.14 -0.04 -0.15 -0.04 0.95 0.87 1j03A16 SER 67 H -0.03 -0.04 0.30 -0.55 8.46 8.14 1j03A16 SER 67 HA 0.01 0.33 1.02 -0.75 4.49 5.09 1j03A16 SER 67 HB2 0.00 0.16 -0.07 -0.04 3.95 4.00 1j03A16 SER 67 HB3 -0.01 -0.10 0.02 -0.04 3.93 3.79 1j03A16 PRO 68 HA 0.01 -0.02 0.45 -0.51 4.44 4.37 1j03A16 PRO 68 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 1j03A16 PRO 68 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1j03A16 PRO 68 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1j03A16 PRO 68 HG3 0.02 0.09 0.07 -0.04 2.03 2.18 1j03A16 PRO 68 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 1j03A16 PRO 68 HD3 0.02 0.34 0.23 -0.04 3.65 4.19 1j03A16 SER 69 H 0.00 0.12 -0.95 -0.55 8.46 7.09 1j03A16 SER 69 HA 0.00 0.10 0.62 -0.75 4.49 4.46 1j03A16 SER 69 HB2 0.01 0.03 -0.29 -0.04 3.95 3.65 1j03A16 SER 69 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 1j03A16 LEU 70 H 0.00 0.17 0.01 -0.55 8.37 8.01 1j03A16 LEU 70 HA -0.01 -0.01 0.31 -0.75 4.35 3.88 1j03A16 LEU 70 HB2 0.00 0.02 0.02 -0.04 1.64 1.64 1j03A16 LEU 70 HB3 0.00 0.00 0.11 -0.04 1.64 1.71 1j03A16 LEU 70 HG 0.00 -0.16 0.05 -0.04 1.64 1.49 1j03A16 LEU 70 HD13 0.01 0.03 -0.00 -0.04 0.93 0.92 1j03A16 LEU 70 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 1j03A16 GLU 71 H 0.00 0.02 -0.43 -0.55 8.60 7.66 1j03A16 GLU 71 HA 0.00 -0.03 0.28 -0.75 4.29 3.79 1j03A16 GLU 71 HB2 0.00 0.11 -0.03 -0.04 2.09 2.13 1j03A16 GLU 71 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 1j03A16 GLU 71 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1j03A16 GLU 71 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 1j03A16 GLY 72 H 0.00 0.01 -0.18 -0.55 8.43 7.71 1j03A16 GLY 72 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 1j03A16 GLY 72 HA3 0.00 0.20 0.84 -0.51 4.01 4.55 1j03A16 LEU 73 H 0.00 0.72 0.04 -0.55 8.37 8.58 1j03A16 LEU 73 HA 0.00 -0.08 0.40 -0.75 4.35 3.92 1j03A16 LEU 73 HB2 0.00 -0.07 0.14 -0.04 1.64 1.67 1j03A16 LEU 73 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 1j03A16 LEU 73 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1j03A16 LEU 73 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1j03A16 LEU 73 HD23 0.00 0.03 -0.25 -0.04 0.89 0.64 1j03A16 THR 74 H 0.01 -0.01 0.25 -0.55 8.28 7.99 1j03A16 THR 74 HA 0.01 0.26 0.59 -0.75 4.39 4.48 1j03A16 THR 74 HB 0.01 -0.02 0.25 -0.04 4.32 4.51 1j03A16 THR 74 HG23 0.01 0.10 0.14 -0.04 1.22 1.42 1j03A16 GLU 75 H 0.01 0.21 0.19 -0.55 8.60 8.46 1j03A16 GLU 75 HA 0.01 0.17 0.46 -0.75 4.29 4.18 1j03A16 GLU 75 HB2 0.01 -0.00 0.18 -0.04 2.09 2.23 1j03A16 GLU 75 HB3 0.00 0.07 -0.04 -0.04 1.99 1.99 1j03A16 GLU 75 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1j03A16 GLU 75 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1j03A16 LYS 76 H 0.01 0.09 -0.01 -0.55 8.42 7.95 1j03A16 LYS 76 HA 0.01 0.16 0.37 -0.75 4.32 4.10 1j03A16 LYS 76 HB2 0.02 0.13 0.06 -0.04 1.87 2.03 1j03A16 LYS 76 HB3 0.01 -0.00 0.13 -0.04 1.79 1.89 1j03A16 LYS 76 HG2 0.02 -0.23 0.04 -0.04 1.46 1.25 1j03A16 LYS 76 HG3 0.03 0.10 -0.33 -0.04 1.46 1.21 1j03A16 LYS 76 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 1j03A16 LYS 76 HD3 0.02 0.07 0.00 -0.04 1.68 1.73 1j03A16 LYS 76 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 1j03A16 LYS 76 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 1j03A16 GLU 77 H 0.02 0.02 -0.30 -0.55 8.60 7.80 1j03A16 GLU 77 HA 0.05 0.16 0.52 -0.75 4.29 4.26 1j03A16 GLU 77 HB2 0.02 0.07 0.07 -0.04 2.09 2.20 1j03A16 GLU 77 HB3 0.02 -0.00 0.16 -0.04 1.99 2.12 1j03A16 GLU 77 HG2 0.01 0.13 -0.01 -0.04 2.34 2.44 1j03A16 GLU 77 HG3 0.01 -0.03 0.13 -0.04 2.34 2.41 1j03A16 ILE 78 H 0.02 0.67 -0.18 -0.55 8.25 8.21 1j03A16 ILE 78 HA 0.02 -0.07 0.33 -0.75 4.18 3.71 1j03A16 ILE 78 HB 0.01 -0.04 0.23 -0.04 1.89 2.05 1j03A16 ILE 78 HG12 0.01 -0.24 -0.09 -0.04 1.49 1.13 1j03A16 ILE 78 HG13 0.01 0.11 -0.26 -0.04 1.21 1.03 1j03A16 ILE 78 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.78 1j03A16 ILE 78 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 1j03A16 ASN 79 H 0.01 0.34 -0.72 -0.55 8.53 7.61 1j03A16 ASN 79 HA -0.00 0.09 0.59 -0.75 4.76 4.68 1j03A16 ASN 79 HB2 0.00 0.16 0.16 -0.04 2.88 3.16 1j03A16 ASN 79 HB3 -0.01 -0.01 -0.05 -0.04 2.79 2.68 1j03A16 ASN 79 HD21 0.00 -0.02 -0.11 -0.04 7.03 6.87 1j03A16 ASN 79 HD22 -0.00 -0.06 -0.05 -0.04 7.74 7.58 1j03A16 THR 80 H 0.03 0.34 0.09 -0.55 8.28 8.19 1j03A16 THR 80 HA -0.05 0.08 0.58 -0.75 4.39 4.24 1j03A16 THR 80 HB 0.09 -0.19 0.33 -0.04 4.32 4.51 1j03A16 THR 80 HG23 0.17 0.04 0.06 -0.04 1.22 1.44 1j03A16 LEU 81 H 0.08 1.24 0.29 -0.55 8.37 9.44 1j03A16 LEU 81 HA 0.21 0.02 0.32 -0.75 4.35 4.16 1j03A16 LEU 81 HB2 0.03 0.05 0.17 -0.04 1.64 1.84 1j03A16 LEU 81 HB3 0.04 0.11 -0.10 -0.04 1.64 1.65 1j03A16 LEU 81 HG -0.01 -0.15 -0.04 -0.04 1.64 1.40 1j03A16 LEU 81 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 1j03A16 LEU 81 HD23 -0.00 -0.04 -0.06 -0.04 0.89 0.75 1j03A16 ASN 82 H 0.04 0.35 -0.32 -0.55 8.53 8.06 1j03A16 ASN 82 HA 0.04 -0.03 0.31 -0.75 4.76 4.33 1j03A16 ASN 82 HB2 0.01 0.28 0.18 -0.04 2.88 3.31 1j03A16 ASN 82 HB3 0.01 -0.05 -0.02 -0.04 2.79 2.69 1j03A16 ASN 82 HD21 0.02 -0.06 0.04 -0.04 7.03 6.99 1j03A16 ASN 82 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 1j03A16 ASP 83 H -0.01 0.31 -0.64 -0.55 8.40 7.51 1j03A16 ASP 83 HA -0.06 0.01 0.45 -0.75 4.63 4.27 1j03A16 ASP 83 HB2 -0.09 0.31 0.27 -0.04 2.71 3.16 1j03A16 ASP 83 HB3 -0.25 0.07 0.03 -0.04 2.70 2.51 1j03A16 TRP 84 H 0.09 0.56 -0.11 -0.55 7.97 7.97 1j03A16 TRP 84 HA -0.19 0.02 0.41 -0.75 4.62 4.11 1j03A16 TRP 84 HB2 -0.19 0.08 0.25 -0.04 3.23 3.33 1j03A16 TRP 84 HB3 -0.42 -0.09 -0.00 -0.04 3.23 2.68 1j03A16 TRP 84 HD1 -0.11 -0.10 -0.67 -0.04 7.22 6.30 1j03A16 TRP 84 HE1 -0.05 0.19 0.12 -0.04 10.20 10.42 1j03A16 TRP 84 HE3 -0.61 -0.07 0.05 -0.04 7.59 6.93 1j03A16 TRP 84 HZ2 0.03 0.03 -0.00 -0.04 7.44 7.46 1j03A16 TRP 84 HZ3 0.22 -0.03 -0.04 -0.04 7.13 7.25 1j03A16 TRP 84 HH2 0.11 -0.01 -0.03 -0.04 7.19 7.22 1j03A16 GLU 85 H 0.07 0.51 -0.27 -0.55 8.60 8.36 1j03A16 GLU 85 HA -0.07 0.02 0.42 -0.75 4.29 3.90 1j03A16 GLU 85 HB2 0.19 -0.07 -0.00 -0.04 2.09 2.17 1j03A16 GLU 85 HB3 0.08 0.11 0.13 -0.04 1.99 2.27 1j03A16 GLU 85 HG2 0.11 0.09 -0.31 -0.04 2.34 2.19 1j03A16 GLU 85 HG3 0.32 -0.06 -0.18 -0.04 2.34 2.39 1j03A16 THR 86 H 0.01 0.50 -0.07 -0.55 8.28 8.16 1j03A16 THR 86 HA 0.03 0.03 0.40 -0.75 4.39 4.10 1j03A16 THR 86 HB -0.03 0.08 0.20 -0.04 4.32 4.53 1j03A16 THR 86 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 1j03A16 LYS 87 H -0.05 0.57 -0.32 -0.55 8.42 8.06 1j03A16 LYS 87 HA -0.07 0.07 0.48 -0.75 4.32 4.05 1j03A16 LYS 87 HB2 -0.11 0.06 0.13 -0.04 1.87 1.91 1j03A16 LYS 87 HB3 -0.12 -0.06 0.02 -0.04 1.79 1.59 1j03A16 LYS 87 HG2 -0.19 -0.07 -0.01 -0.04 1.46 1.15 1j03A16 LYS 87 HG3 -0.15 0.05 0.05 -0.04 1.46 1.36 1j03A16 LYS 87 HD2 -0.40 -0.08 -0.42 -0.04 1.69 0.76 1j03A16 LYS 87 HD3 -0.75 -0.04 -0.11 -0.04 1.68 0.74 1j03A16 LYS 87 HE2 -0.34 -0.02 -0.03 -0.04 2.99 2.56 1j03A16 LYS 87 HE3 -0.28 -0.03 -0.04 -0.04 2.99 2.60 1j03A16 PHE 88 H 0.09 0.53 -0.14 -0.55 8.34 8.27 1j03A16 PHE 88 HA -0.22 -0.01 0.57 -0.75 4.62 4.21 1j03A16 PHE 88 HB2 -0.41 0.22 0.28 -0.04 3.15 3.19 1j03A16 PHE 88 HB3 -1.17 -0.03 -0.06 -0.04 3.06 1.76 1j03A16 PHE 88 HD2 0.03 -0.02 -0.12 -0.04 7.28 7.12 1j03A16 PHE 88 HE2 0.27 -0.02 -0.08 -0.04 7.38 7.50 1j03A16 PHE 88 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.20 1j03A16 GLU 89 H -0.24 1.04 0.08 -0.55 8.60 8.93 1j03A16 GLU 89 HA 0.28 0.15 0.45 -0.75 4.29 4.42 1j03A16 GLU 89 HB2 0.46 -0.08 0.08 -0.04 2.09 2.51 1j03A16 GLU 89 HB3 0.38 0.01 0.08 -0.04 1.99 2.42 1j03A16 GLU 89 HG2 0.13 -0.12 -0.12 -0.04 2.34 2.18 1j03A16 GLU 89 HG3 0.05 0.19 -0.07 -0.04 2.34 2.47 1j03A16 ALA 90 H -0.03 0.14 -0.74 -0.55 8.40 7.22 1j03A16 ALA 90 HA 0.01 0.06 0.63 -0.75 4.34 4.29 1j03A16 ALA 90 HB3 -0.03 -0.04 0.14 -0.04 1.41 1.44 1j03A16 LYS 91 H -0.09 0.14 -0.61 -0.55 8.42 7.31 1j03A16 LYS 91 HA -0.09 0.12 0.92 -0.75 4.32 4.52 1j03A16 LYS 91 HB2 -0.30 0.23 0.23 -0.04 1.87 1.99 1j03A16 LYS 91 HB3 -0.44 -0.10 0.05 -0.04 1.79 1.26 1j03A16 LYS 91 HG2 -0.11 0.11 -0.03 -0.04 1.46 1.39 1j03A16 LYS 91 HG3 -0.14 0.01 -0.05 -0.04 1.46 1.24 1j03A16 LYS 91 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.48 1j03A16 LYS 91 HD3 -0.24 -0.04 -0.01 -0.04 1.68 1.35 1j03A16 LYS 91 HE2 -0.08 0.08 0.06 -0.04 2.99 3.01 1j03A16 LYS 91 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 1j03A16 TYR 92 H -0.30 0.16 0.32 -0.55 8.29 7.92 1j03A16 TYR 92 HA -0.07 0.01 0.59 -0.75 4.56 4.33 1j03A16 TYR 92 HB2 -0.30 0.06 0.17 -0.04 3.06 2.95 1j03A16 TYR 92 HB3 -0.09 -0.10 0.06 -0.04 2.98 2.81 1j03A16 TYR 92 HD2 -1.12 -0.01 0.10 -0.04 7.15 6.08 1j03A16 TYR 92 HE2 -0.81 -0.04 -0.02 -0.04 6.85 5.93 1j03A16 PRO 93 HA 0.09 0.17 0.58 -0.51 4.44 4.77 1j03A16 PRO 93 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.20 1j03A16 PRO 93 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 1j03A16 PRO 93 HG2 0.05 -0.09 0.13 -0.04 2.03 2.07 1j03A16 PRO 93 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 1j03A16 PRO 93 HD2 0.12 0.14 0.38 -0.04 3.68 4.29 1j03A16 PRO 93 HD3 0.15 0.19 0.32 -0.04 3.65 4.27 1j03A16 VAL 94 H 0.05 0.21 0.20 -0.55 8.24 8.15 1j03A16 VAL 94 HA -0.14 0.21 0.96 -0.75 4.13 4.40 1j03A16 VAL 94 HB -0.04 -0.03 0.23 -0.04 2.12 2.24 1j03A16 VAL 94 HG13 -0.29 -0.01 0.05 -0.04 0.97 0.68 1j03A16 VAL 94 HG23 0.10 0.03 0.02 -0.04 0.95 1.06 1j03A16 VAL 95 H -0.35 0.25 0.11 -0.55 8.24 7.70 1j03A16 VAL 95 HA -0.15 0.16 0.62 -0.75 4.13 4.00 1j03A16 VAL 95 HB -0.42 0.00 0.06 -0.04 2.12 1.73 1j03A16 VAL 95 HG13 -0.26 -0.01 -0.14 -0.04 0.97 0.52 1j03A16 VAL 95 HG23 -1.54 0.01 -0.22 -0.04 0.95 -0.84 1j03A16 GLY 96 H -0.26 0.34 -0.09 -0.55 8.43 7.87 1j03A16 GLY 96 HA2 -0.03 0.01 0.21 -0.51 4.01 3.69 1j03A16 GLY 96 HA3 0.13 0.12 0.25 -0.51 4.01 4.00 1j03A16 ARG 97 H 0.00 0.19 0.09 -0.55 8.46 8.19 1j03A16 ARG 97 HA -0.15 -0.27 1.27 -0.75 4.34 4.44 1j03A16 ARG 97 HB2 -0.09 0.05 0.17 -0.04 1.90 1.99 1j03A16 ARG 97 HB3 -0.07 -0.07 0.03 -0.04 1.80 1.65 1j03A16 ARG 97 HG2 -0.03 0.56 -0.27 -0.04 1.67 1.89 1j03A16 ARG 97 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 1j03A16 ARG 97 HD2 -0.02 -0.25 0.21 -0.04 3.22 3.13 1j03A16 ARG 97 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1j03A16 VAL 98 H -0.06 -0.09 -0.19 -0.55 8.24 7.35 1j03A16 VAL 98 HA 0.04 0.25 0.37 -0.75 4.13 4.04 1j03A16 VAL 98 HB -0.01 -0.12 -0.11 -0.04 2.12 1.83 1j03A16 VAL 98 HG13 0.02 0.00 -0.14 -0.04 0.97 0.82 1j03A16 VAL 98 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.65 1j03A16 VAL 99 H 0.03 -0.04 0.12 -0.55 8.24 7.81 1j03A16 VAL 99 HA 0.00 0.20 0.65 -0.75 4.13 4.23 1j03A16 VAL 99 HB 0.00 0.04 -0.27 -0.04 2.12 1.85 1j03A16 VAL 99 HG13 -0.01 -0.05 -0.23 -0.04 0.97 0.64 1j03A16 VAL 99 HG23 -0.01 0.05 0.05 -0.04 0.95 0.99 1j03A16 SER 100 H 0.02 0.09 -0.01 -0.55 8.46 8.02 1j03A16 SER 100 HA 0.02 -0.20 0.33 -0.75 4.49 3.89 1j03A16 SER 100 HB2 0.02 0.26 -0.37 -0.04 3.95 3.82 1j03A16 SER 100 HB3 0.01 0.11 0.17 -0.04 3.93 4.18