============================================================================= 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 -10.961 -3.643 -3.162 -99.200 -91.000 TYR 13 0.840 -12.484 1.148 0.134 -99.200 -91.000 TYR 23 0.840 -9.829 -2.526 1.547 -99.200 -91.000 PHE 31 1.000 -0.086 -6.672 0.203 -99.200 -91.000 PHE 39 1.000 0.034 2.329 14.265 -99.200 -91.000 TYR 40 0.840 -1.339 1.610 6.131 -99.200 -91.000 TYR 46 0.840 1.751 2.595 8.327 -99.200 -91.000 PHE 49 1.000 3.595 4.810 3.233 -99.200 -91.000 TRP 86 1.040 8.538 -1.870 3.533 -99.200 -91.000 TRP6 86 1.020 7.493 -2.209 5.608 -99.200 -91.000 PHE 90 1.000 2.551 -3.073 4.390 -99.200 -91.000 TYR 94 0.840 -0.727 -4.131 7.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j03A4 GLY -1 HA2 -0.02 -0.08 0.18 -0.51 4.01 3.58 1j03A4 GLY -1 HA3 -0.03 -0.04 0.14 -0.51 4.01 3.57 1j03A4 PRO 0 HA -0.04 0.18 0.48 -0.51 4.44 4.55 1j03A4 PRO 0 HB2 -0.03 -0.18 0.20 -0.04 2.28 2.23 1j03A4 PRO 0 HB3 -0.03 0.12 0.06 -0.04 2.02 2.14 1j03A4 PRO 0 HG2 -0.04 -0.23 0.06 -0.04 2.03 1.78 1j03A4 PRO 0 HG3 -0.04 0.10 0.01 -0.04 2.03 2.06 1j03A4 PRO 0 HD2 -0.04 0.09 0.10 -0.04 3.68 3.79 1j03A4 PRO 0 HD3 -0.03 0.15 0.13 -0.04 3.65 3.86 1j03A4 MET 1 H -0.06 0.20 0.20 -0.55 8.47 8.26 1j03A4 MET 1 HA -0.15 0.13 0.44 -0.75 4.52 4.19 1j03A4 MET 1 HB2 -0.15 0.11 0.18 -0.04 2.15 2.24 1j03A4 MET 1 HB3 -0.59 -0.01 -0.05 -0.04 2.03 1.33 1j03A4 MET 1 HG2 -0.11 0.02 0.06 -0.04 2.63 2.56 1j03A4 MET 1 HG3 -0.05 0.01 0.10 -0.04 2.56 2.57 1j03A4 MET 1 HE3 0.10 0.05 0.05 -0.04 2.10 2.26 1j03A4 GLU 2 H -0.08 -0.12 -0.09 -0.55 8.60 7.77 1j03A4 GLU 2 HA -0.01 -0.16 0.42 -0.75 4.29 3.78 1j03A4 GLU 2 HB2 -0.10 0.19 -0.01 -0.04 2.09 2.13 1j03A4 GLU 2 HB3 -0.05 -0.03 -0.00 -0.04 1.99 1.87 1j03A4 GLU 2 HG2 -0.04 0.02 -0.06 -0.04 2.34 2.21 1j03A4 GLU 2 HG3 -0.06 -0.23 -0.26 -0.04 2.34 1.75 1j03A4 PHE 3 H 0.21 0.11 -0.18 -0.55 8.34 7.92 1j03A4 PHE 3 HA -0.01 0.25 0.86 -0.75 4.62 4.96 1j03A4 PHE 3 HB2 -0.08 -0.06 -0.13 -0.04 3.15 2.84 1j03A4 PHE 3 HB3 0.02 0.02 -0.20 -0.04 3.06 2.86 1j03A4 PHE 3 HD2 -0.08 -0.10 -0.27 -0.04 7.28 6.79 1j03A4 PHE 3 HE2 -0.16 0.17 -0.22 -0.04 7.38 7.13 1j03A4 PHE 3 HZ -0.16 0.04 -0.10 -0.04 7.32 7.06 1j03A4 THR 4 H 0.08 0.24 0.16 -0.55 8.28 8.21 1j03A4 THR 4 HA 0.05 -0.13 0.65 -0.75 4.39 4.21 1j03A4 THR 4 HB 0.03 0.06 0.19 -0.04 4.32 4.57 1j03A4 THR 4 HG23 0.00 0.08 0.05 -0.04 1.22 1.31 1j03A4 ALA 5 H 0.05 0.19 0.18 -0.55 8.40 8.26 1j03A4 ALA 5 HA 0.07 0.10 0.28 -0.75 4.34 4.04 1j03A4 ALA 5 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 1j03A4 GLU 6 H 0.06 -0.02 -0.32 -0.55 8.60 7.77 1j03A4 GLU 6 HA 0.05 0.21 0.44 -0.75 4.29 4.24 1j03A4 GLU 6 HB2 0.04 -0.09 0.07 -0.04 2.09 2.07 1j03A4 GLU 6 HB3 0.04 0.07 -0.09 -0.04 1.99 1.97 1j03A4 GLU 6 HG2 0.03 0.07 0.01 -0.04 2.34 2.40 1j03A4 GLU 6 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.31 1j03A4 GLN 7 H 0.11 -0.07 -0.18 -0.55 8.47 7.78 1j03A4 GLN 7 HA 0.16 0.16 0.45 -0.75 4.36 4.37 1j03A4 GLN 7 HB2 0.13 -0.14 0.15 -0.04 2.15 2.26 1j03A4 GLN 7 HB3 0.34 -0.00 -0.02 -0.04 2.02 2.29 1j03A4 GLN 7 HG2 0.27 0.04 0.05 -0.04 2.40 2.72 1j03A4 GLN 7 HG3 0.12 0.02 0.02 -0.04 2.39 2.51 1j03A4 GLN 7 HE21 0.64 -0.01 -0.07 -0.04 6.97 7.49 1j03A4 GLN 7 HE22 0.31 0.04 -0.07 -0.04 7.69 7.93 1j03A4 LEU 8 H 0.19 1.08 -0.11 -0.55 8.37 8.98 1j03A4 LEU 8 HA 0.26 0.01 0.25 -0.75 4.35 4.12 1j03A4 LEU 8 HB2 0.12 -0.09 -0.25 -0.04 1.64 1.38 1j03A4 LEU 8 HB3 0.11 0.02 -0.19 -0.04 1.64 1.55 1j03A4 LEU 8 HG 0.09 0.06 -0.47 -0.04 1.64 1.28 1j03A4 LEU 8 HD13 0.01 -0.03 -0.40 -0.04 0.93 0.47 1j03A4 LEU 8 HD23 0.05 -0.01 -0.37 -0.04 0.89 0.51 1j03A4 SER 9 H 0.12 0.30 -0.57 -0.55 8.46 7.76 1j03A4 SER 9 HA 0.08 0.21 0.45 -0.75 4.49 4.48 1j03A4 SER 9 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1j03A4 SER 9 HB3 0.06 0.11 0.19 -0.04 3.93 4.25 1j03A4 GLN 10 H 0.15 0.39 -0.94 -0.55 8.47 7.52 1j03A4 GLN 10 HA -0.11 0.05 0.47 -0.75 4.36 4.02 1j03A4 GLN 10 HB2 -0.40 0.07 0.06 -0.04 2.15 1.83 1j03A4 GLN 10 HB3 -0.33 -0.13 0.11 -0.04 2.02 1.63 1j03A4 GLN 10 HG2 0.08 0.12 0.24 -0.04 2.40 2.79 1j03A4 GLN 10 HG3 0.09 -0.19 0.14 -0.04 2.39 2.39 1j03A4 GLN 10 HE21 -0.07 -0.03 0.02 -0.04 6.97 6.85 1j03A4 GLN 10 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 1j03A4 TYR 11 H 0.23 0.56 -0.37 -0.55 8.29 8.16 1j03A4 TYR 11 HA -0.11 0.14 0.90 -0.75 4.56 4.73 1j03A4 TYR 11 HB2 -0.23 -0.04 0.24 -0.04 3.06 2.99 1j03A4 TYR 11 HB3 -0.45 0.19 -0.00 -0.04 2.98 2.68 1j03A4 TYR 11 HD2 -0.19 0.13 -0.07 -0.04 7.15 6.97 1j03A4 TYR 11 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.80 1j03A4 ASN 12 H -0.01 0.26 -0.31 -0.55 8.53 7.93 1j03A4 ASN 12 HA 0.08 -0.02 0.65 -0.75 4.76 4.71 1j03A4 ASN 12 HB2 0.07 0.32 -0.48 -0.04 2.88 2.75 1j03A4 ASN 12 HB3 0.04 0.11 -0.17 -0.04 2.79 2.73 1j03A4 ASN 12 HD21 -0.01 -0.09 -0.25 -0.04 7.03 6.64 1j03A4 ASN 12 HD22 -0.00 -0.03 -0.29 -0.04 7.74 7.37 1j03A4 GLY 13 H -0.00 0.03 -0.32 -0.55 8.43 7.59 1j03A4 GLY 13 HA2 0.01 0.01 0.28 -0.51 4.01 3.79 1j03A4 GLY 13 HA3 0.04 0.18 0.42 -0.51 4.01 4.15 1j03A4 THR 14 H -0.02 0.13 0.14 -0.55 8.28 7.97 1j03A4 THR 14 HA -0.02 0.06 0.44 -0.75 4.39 4.12 1j03A4 THR 14 HB -0.02 0.12 -0.62 -0.04 4.32 3.77 1j03A4 THR 14 HG23 -0.04 -0.03 -0.17 -0.04 1.22 0.94 1j03A4 ASP 15 H -0.05 0.02 0.15 -0.55 8.40 7.97 1j03A4 ASP 15 HA -0.04 0.14 0.52 -0.75 4.63 4.49 1j03A4 ASP 15 HB2 -0.09 0.11 0.12 -0.04 2.71 2.81 1j03A4 ASP 15 HB3 -0.06 -0.28 0.18 -0.04 2.70 2.50 1j03A4 GLU 16 H -0.03 -0.01 0.16 -0.55 8.60 8.17 1j03A4 GLU 16 HA -0.01 0.27 0.81 -0.75 4.29 4.60 1j03A4 GLU 16 HB2 -0.01 -0.10 0.22 -0.04 2.09 2.15 1j03A4 GLU 16 HB3 -0.01 0.04 0.04 -0.04 1.99 2.03 1j03A4 GLU 16 HG2 -0.01 0.06 0.00 -0.04 2.34 2.36 1j03A4 GLU 16 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.25 1j03A4 SER 17 H -0.01 0.02 0.15 -0.55 8.46 8.08 1j03A4 SER 17 HA 0.00 0.13 0.42 -0.75 4.49 4.30 1j03A4 SER 17 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 1j03A4 SER 17 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 1j03A4 LYS 18 H -0.02 -0.10 -0.07 -0.55 8.42 7.67 1j03A4 LYS 18 HA 0.07 0.05 0.33 -0.75 4.32 4.02 1j03A4 LYS 18 HB2 -0.11 -0.19 0.12 -0.04 1.87 1.66 1j03A4 LYS 18 HB3 -0.18 0.11 0.03 -0.04 1.79 1.71 1j03A4 LYS 18 HG2 -0.38 0.05 0.03 -0.04 1.46 1.12 1j03A4 LYS 18 HG3 -0.51 0.05 -0.01 -0.04 1.46 0.95 1j03A4 LYS 18 HD2 0.01 -0.09 0.00 -0.04 1.69 1.57 1j03A4 LYS 18 HD3 -0.06 -0.03 0.04 -0.04 1.68 1.58 1j03A4 LYS 18 HE2 0.19 0.04 -0.03 -0.04 2.99 3.15 1j03A4 LYS 18 HE3 0.15 -0.00 -0.03 -0.04 2.99 3.07 1j03A4 PRO 19 HA -0.08 0.17 0.49 -0.51 4.44 4.51 1j03A4 PRO 19 HB2 -0.36 -0.10 0.13 -0.04 2.28 1.90 1j03A4 PRO 19 HB3 -0.07 0.06 0.14 -0.04 2.02 2.12 1j03A4 PRO 19 HG2 -0.66 -0.01 -0.04 -0.04 2.03 1.28 1j03A4 PRO 19 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 1j03A4 PRO 19 HD2 0.29 0.04 0.10 -0.04 3.68 4.07 1j03A4 PRO 19 HD3 0.08 0.15 0.13 -0.04 3.65 3.97 1j03A4 ILE 20 H -0.24 0.08 0.18 -0.55 8.25 7.72 1j03A4 ILE 20 HA -0.17 0.33 0.91 -0.75 4.18 4.49 1j03A4 ILE 20 HB -0.12 -0.20 -0.02 -0.04 1.89 1.50 1j03A4 ILE 20 HG12 0.03 0.07 -0.31 -0.04 1.49 1.24 1j03A4 ILE 20 HG13 -0.04 0.19 -0.55 -0.04 1.21 0.77 1j03A4 ILE 20 HG23 -0.12 0.06 -0.28 -0.04 0.93 0.54 1j03A4 ILE 20 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 1j03A4 TYR 21 H -0.12 0.59 0.26 -0.55 8.29 8.46 1j03A4 TYR 21 HA -0.31 0.27 1.09 -0.75 4.56 4.85 1j03A4 TYR 21 HB2 -0.34 0.06 0.09 -0.04 3.06 2.83 1j03A4 TYR 21 HB3 -0.43 -0.03 -0.11 -0.04 2.98 2.36 1j03A4 TYR 21 HD2 -0.87 0.11 -0.16 -0.04 7.15 6.18 1j03A4 TYR 21 HE2 -0.60 0.00 -0.10 -0.04 6.85 6.12 1j03A4 VAL 22 H -0.12 0.92 0.38 -0.55 8.24 8.87 1j03A4 VAL 22 HA 0.02 0.28 0.95 -0.75 4.13 4.62 1j03A4 VAL 22 HB 0.04 -0.03 -0.03 -0.04 2.12 2.05 1j03A4 VAL 22 HG13 0.21 0.09 0.00 -0.04 0.97 1.22 1j03A4 VAL 22 HG23 -0.71 -0.01 -0.26 -0.04 0.95 -0.07 1j03A4 ALA 23 H 0.05 0.44 0.10 -0.55 8.40 8.45 1j03A4 ALA 23 HA -0.02 0.47 0.92 -0.75 4.34 4.95 1j03A4 ALA 23 HB3 0.01 -0.03 -0.20 -0.04 1.41 1.15 1j03A4 ILE 24 H 0.01 0.55 0.25 -0.55 8.25 8.51 1j03A4 ILE 24 HA 0.01 -0.03 0.75 -0.75 4.18 4.15 1j03A4 ILE 24 HB 0.57 0.12 0.01 -0.04 1.89 2.55 1j03A4 ILE 24 HG12 -0.14 -0.07 -0.06 -0.04 1.49 1.17 1j03A4 ILE 24 HG13 0.16 -0.02 -0.74 -0.04 1.21 0.57 1j03A4 ILE 24 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 1j03A4 ILE 24 HD13 -0.50 0.02 -0.16 -0.04 0.88 0.20 1j03A4 LYS 25 H 0.01 0.11 0.11 -0.55 8.42 8.09 1j03A4 LYS 25 HA 0.01 -0.03 0.33 -0.75 4.32 3.87 1j03A4 LYS 25 HB2 0.07 0.29 -0.03 -0.04 1.87 2.15 1j03A4 LYS 25 HB3 0.03 0.06 0.20 -0.04 1.79 2.03 1j03A4 LYS 25 HG2 0.04 -0.13 -0.15 -0.04 1.46 1.18 1j03A4 LYS 25 HG3 0.05 0.10 -0.09 -0.04 1.46 1.48 1j03A4 LYS 25 HD2 0.01 -0.08 0.06 -0.04 1.69 1.64 1j03A4 LYS 25 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1j03A4 LYS 25 HE2 0.02 0.07 0.05 -0.04 2.99 3.09 1j03A4 LYS 25 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1j03A4 GLY 26 H -0.00 -0.12 -0.47 -0.55 8.43 7.29 1j03A4 GLY 26 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.71 1j03A4 GLY 26 HA3 -0.02 0.29 0.70 -0.51 4.01 4.47 1j03A4 ARG 27 H -0.06 0.13 -0.23 -0.55 8.46 7.74 1j03A4 ARG 27 HA -0.19 0.10 1.17 -0.75 4.34 4.66 1j03A4 ARG 27 HB2 -0.13 0.07 -0.01 -0.04 1.90 1.79 1j03A4 ARG 27 HB3 -0.59 -0.00 0.07 -0.04 1.80 1.23 1j03A4 ARG 27 HG2 -0.60 0.15 0.03 -0.04 1.67 1.20 1j03A4 ARG 27 HG3 -0.21 -0.02 0.05 -0.04 1.67 1.44 1j03A4 ARG 27 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.08 1j03A4 ARG 27 HD3 -0.24 0.05 -0.03 -0.04 3.22 2.96 1j03A4 VAL 28 H -0.27 0.32 0.39 -0.55 8.24 8.13 1j03A4 VAL 28 HA -0.20 0.34 0.79 -0.75 4.13 4.30 1j03A4 VAL 28 HB -0.19 0.01 -0.30 -0.04 2.12 1.61 1j03A4 VAL 28 HG13 -0.65 -0.02 -0.25 -0.04 0.97 0.01 1j03A4 VAL 28 HG23 -0.06 -0.03 -0.32 -0.04 0.95 0.50 1j03A4 PHE 29 H -0.05 1.02 0.44 -0.55 8.34 9.20 1j03A4 PHE 29 HA -0.10 0.24 0.93 -0.75 4.62 4.94 1j03A4 PHE 29 HB2 0.03 -0.09 -0.04 -0.04 3.15 3.01 1j03A4 PHE 29 HB3 -0.03 0.08 -0.18 -0.04 3.06 2.90 1j03A4 PHE 29 HD2 0.12 0.04 -0.25 -0.04 7.28 7.14 1j03A4 PHE 29 HE2 0.08 -0.01 -0.01 -0.04 7.38 7.39 1j03A4 PHE 29 HZ 0.08 -0.00 -0.03 -0.04 7.32 7.33 1j03A4 ASP 30 H 0.05 0.75 0.20 -0.55 8.40 8.85 1j03A4 ASP 30 HA -0.04 0.17 0.94 -0.75 4.63 4.95 1j03A4 ASP 30 HB2 -0.00 -0.04 0.14 -0.04 2.71 2.76 1j03A4 ASP 30 HB3 0.01 0.25 0.34 -0.04 2.70 3.25 1j03A4 VAL 31 H -0.37 0.43 0.32 -0.55 8.24 8.06 1j03A4 VAL 31 HA -0.97 0.26 0.87 -0.75 4.13 3.54 1j03A4 VAL 31 HB -0.84 -0.01 0.04 -0.04 2.12 1.27 1j03A4 VAL 31 HG13 -1.93 0.07 -0.33 -0.04 0.97 -1.26 1j03A4 VAL 31 HG23 -1.71 0.01 -0.24 -0.04 0.95 -1.03 1j03A4 THR 32 H -0.14 0.21 0.21 -0.55 8.28 8.01 1j03A4 THR 32 HA -0.00 0.04 0.39 -0.75 4.39 4.07 1j03A4 THR 32 HB -0.06 -0.15 0.25 -0.04 4.32 4.32 1j03A4 THR 32 HG23 -0.00 0.06 0.13 -0.04 1.22 1.37 1j03A4 THR 33 H 0.05 0.07 -0.69 -0.55 8.28 7.17 1j03A4 THR 33 HA 0.09 0.07 0.32 -0.75 4.39 4.11 1j03A4 THR 33 HB 0.11 0.04 0.08 -0.04 4.32 4.51 1j03A4 THR 33 HG23 0.11 0.01 -0.03 -0.04 1.22 1.27 1j03A4 GLY 34 H 0.19 0.37 -0.89 -0.55 8.43 7.55 1j03A4 GLY 34 HA2 0.30 0.15 0.65 -0.51 4.01 4.60 1j03A4 GLY 34 HA3 0.49 0.04 0.32 -0.51 4.01 4.35 1j03A4 LYS 35 H 0.13 0.59 0.10 -0.55 8.42 8.69 1j03A4 LYS 35 HA 0.17 -0.07 0.39 -0.75 4.32 4.05 1j03A4 LYS 35 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 1j03A4 LYS 35 HB3 0.06 0.17 0.21 -0.04 1.79 2.19 1j03A4 LYS 35 HG2 0.02 -0.04 -0.15 -0.04 1.46 1.26 1j03A4 LYS 35 HG3 0.02 0.02 -0.29 -0.04 1.46 1.16 1j03A4 LYS 35 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1j03A4 LYS 35 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1j03A4 LYS 35 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.85 1j03A4 LYS 35 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.90 1j03A4 SER 36 H 0.06 0.05 -0.65 -0.55 8.46 7.37 1j03A4 SER 36 HA -0.11 0.15 0.28 -0.75 4.49 4.05 1j03A4 SER 36 HB2 -0.13 -0.05 0.02 -0.04 3.95 3.74 1j03A4 SER 36 HB3 -0.66 0.02 -0.09 -0.04 3.93 3.16 1j03A4 PHE 37 H 0.24 0.82 -0.29 -0.55 8.34 8.56 1j03A4 PHE 37 HA -0.19 0.00 0.96 -0.75 4.62 4.64 1j03A4 PHE 37 HB2 0.23 0.13 0.13 -0.04 3.15 3.59 1j03A4 PHE 37 HB3 -0.58 -0.10 0.02 -0.04 3.06 2.35 1j03A4 PHE 37 HD2 -0.04 -0.00 0.07 -0.04 7.28 7.26 1j03A4 PHE 37 HE2 0.02 0.01 -0.01 -0.04 7.38 7.37 1j03A4 PHE 37 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1j03A4 TYR 38 H 0.43 0.19 0.03 -0.55 8.29 8.39 1j03A4 TYR 38 HA 0.24 0.09 0.52 -0.75 4.56 4.65 1j03A4 TYR 38 HB2 0.16 -0.04 -0.11 -0.04 3.06 3.03 1j03A4 TYR 38 HB3 0.09 -0.00 -0.25 -0.04 2.98 2.78 1j03A4 TYR 38 HD2 0.17 0.12 -0.09 -0.04 7.15 7.30 1j03A4 TYR 38 HE2 -0.18 -0.00 -0.13 -0.04 6.85 6.50 1j03A4 GLY 39 H 0.17 -0.08 0.16 -0.55 8.43 8.13 1j03A4 GLY 39 HA2 0.06 -0.20 0.25 -0.51 4.01 3.61 1j03A4 GLY 39 HA3 0.04 0.08 0.25 -0.51 4.01 3.87 1j03A4 SER 40 H 0.01 -0.17 -0.19 -0.55 8.46 7.57 1j03A4 SER 40 HA 0.00 0.24 0.44 -0.75 4.49 4.42 1j03A4 SER 40 HB2 -0.01 -0.13 -0.11 -0.04 3.95 3.66 1j03A4 SER 40 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.82 1j03A4 GLY 41 H -0.01 0.09 0.19 -0.55 8.43 8.16 1j03A4 GLY 41 HA2 -0.04 -0.10 0.43 -0.51 4.01 3.79 1j03A4 GLY 41 HA3 -0.04 -0.07 0.35 -0.51 4.01 3.75 1j03A4 GLY 42 H -0.08 0.03 0.03 -0.55 8.43 7.87 1j03A4 GLY 42 HA2 -0.13 0.10 0.60 -0.51 4.01 4.07 1j03A4 GLY 42 HA3 -0.10 0.11 -0.13 -0.51 4.01 3.38 1j03A4 ASP 43 H -0.23 0.07 0.30 -0.55 8.40 8.00 1j03A4 ASP 43 HA -0.29 0.00 0.38 -0.75 4.63 3.97 1j03A4 ASP 43 HB2 -0.28 -0.05 0.22 -0.04 2.71 2.57 1j03A4 ASP 43 HB3 -1.99 -0.03 -0.05 -0.04 2.70 0.59 1j03A4 TYR 44 H -0.66 0.56 -0.38 -0.55 8.29 7.25 1j03A4 TYR 44 HA -0.89 0.12 0.92 -0.75 4.56 3.95 1j03A4 TYR 44 HB2 -1.08 0.02 0.11 -0.04 3.06 2.07 1j03A4 TYR 44 HB3 -0.39 -0.08 0.06 -0.04 2.98 2.53 1j03A4 TYR 44 HD2 -0.91 0.00 -0.28 -0.04 7.15 5.93 1j03A4 TYR 44 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.73 1j03A4 SER 45 H -0.25 0.47 -0.10 -0.55 8.46 8.03 1j03A4 SER 45 HA -0.01 0.34 0.55 -0.75 4.49 4.62 1j03A4 SER 45 HB2 -0.04 -0.07 0.24 -0.04 3.95 4.04 1j03A4 SER 45 HB3 -0.11 0.25 0.23 -0.04 3.93 4.26 1j03A4 MET 46 H -0.23 0.04 -0.07 -0.55 8.47 7.66 1j03A4 MET 46 HA 0.05 0.21 0.60 -0.75 4.52 4.63 1j03A4 MET 46 HB2 0.15 -0.00 -0.04 -0.04 2.15 2.21 1j03A4 MET 46 HB3 0.00 -0.01 0.04 -0.04 2.03 2.03 1j03A4 MET 46 HG2 -0.61 -0.24 0.04 -0.04 2.63 1.78 1j03A4 MET 46 HG3 0.14 0.03 -0.07 -0.04 2.56 2.62 1j03A4 MET 46 HE3 -0.03 -0.03 0.01 -0.04 2.10 2.01 1j03A4 PHE 47 H -0.04 -0.05 -0.30 -0.55 8.34 7.40 1j03A4 PHE 47 HA 0.09 0.01 0.28 -0.75 4.62 4.24 1j03A4 PHE 47 HB2 0.30 0.12 0.02 -0.04 3.15 3.55 1j03A4 PHE 47 HB3 0.25 -0.06 0.00 -0.04 3.06 3.21 1j03A4 PHE 47 HD2 -0.04 0.03 -0.21 -0.04 7.28 7.01 1j03A4 PHE 47 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.27 1j03A4 PHE 47 HZ -0.02 -0.07 -0.07 -0.04 7.32 7.11 1j03A4 ALA 48 H 0.29 0.32 -0.32 -0.55 8.40 8.15 1j03A4 ALA 48 HA 0.25 -0.15 0.31 -0.75 4.34 4.00 1j03A4 ALA 48 HB3 0.17 0.03 0.06 -0.04 1.41 1.63 1j03A4 GLY 49 H 0.08 0.24 0.25 -0.55 8.43 8.46 1j03A4 GLY 49 HA2 0.10 0.14 0.12 -0.51 4.01 3.86 1j03A4 GLY 49 HA3 0.09 -0.06 0.15 -0.51 4.01 3.68 1j03A4 LYS 50 H 0.11 0.47 -0.13 -0.55 8.42 8.32 1j03A4 LYS 50 HA 0.07 -0.08 0.41 -0.75 4.32 3.96 1j03A4 LYS 50 HB2 0.14 0.34 -0.32 -0.04 1.87 1.99 1j03A4 LYS 50 HB3 0.09 -0.15 -0.10 -0.04 1.79 1.59 1j03A4 LYS 50 HG2 0.07 -0.09 0.27 -0.04 1.46 1.67 1j03A4 LYS 50 HG3 0.08 0.19 -0.27 -0.04 1.46 1.42 1j03A4 LYS 50 HD2 0.06 -0.03 0.00 -0.04 1.69 1.68 1j03A4 LYS 50 HD3 0.08 0.05 -0.02 -0.04 1.68 1.74 1j03A4 LYS 50 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 1j03A4 LYS 50 HE3 0.05 -0.08 0.04 -0.04 2.99 2.95 1j03A4 ASP 51 H 0.04 0.15 -0.02 -0.55 8.40 8.01 1j03A4 ASP 51 HA 0.00 0.26 0.79 -0.75 4.63 4.92 1j03A4 ASP 51 HB2 0.01 -0.03 -0.04 -0.04 2.71 2.61 1j03A4 ASP 51 HB3 0.00 -0.10 -0.65 -0.04 2.70 1.91 1j03A4 ALA 52 H -0.16 0.43 0.21 -0.55 8.40 8.33 1j03A4 ALA 52 HA -0.20 0.09 0.88 -0.75 4.34 4.35 1j03A4 ALA 52 HB3 -1.03 0.05 0.02 -0.04 1.41 0.40 1j03A4 SER 53 H -0.13 0.26 -0.22 -0.55 8.46 7.82 1j03A4 SER 53 HA -0.21 0.21 0.52 -0.75 4.49 4.25 1j03A4 SER 53 HB2 -0.04 0.05 -0.00 -0.04 3.95 3.92 1j03A4 SER 53 HB3 -0.05 -0.08 0.16 -0.04 3.93 3.92 1j03A4 ARG 54 H -0.08 0.20 -0.05 -0.55 8.46 7.98 1j03A4 ARG 54 HA -0.02 0.05 0.43 -0.75 4.34 4.05 1j03A4 ARG 54 HB2 -0.01 0.06 -0.01 -0.04 1.90 1.90 1j03A4 ARG 54 HB3 -0.00 0.04 0.05 -0.04 1.80 1.84 1j03A4 ARG 54 HG2 -0.02 -0.28 0.06 -0.04 1.67 1.39 1j03A4 ARG 54 HG3 -0.02 0.15 0.16 -0.04 1.67 1.91 1j03A4 ARG 54 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1j03A4 ARG 54 HD3 -0.00 -0.02 -0.12 -0.04 3.22 3.03 1j03A4 ALA 55 H -0.09 0.17 -0.36 -0.55 8.40 7.57 1j03A4 ALA 55 HA 0.03 0.01 0.35 -0.75 4.34 3.97 1j03A4 ALA 55 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 1j03A4 LEU 56 H -0.31 0.26 -0.63 -0.55 8.37 7.14 1j03A4 LEU 56 HA -0.39 0.06 0.36 -0.75 4.35 3.63 1j03A4 LEU 56 HB2 -0.43 -0.02 0.28 -0.04 1.64 1.42 1j03A4 LEU 56 HB3 -0.84 -0.00 -0.03 -0.04 1.64 0.74 1j03A4 LEU 56 HG -1.12 -0.06 0.07 -0.04 1.64 0.48 1j03A4 LEU 56 HD13 -0.83 -0.09 -0.14 -0.04 0.93 -0.17 1j03A4 LEU 56 HD23 -2.18 -0.00 -0.02 -0.04 0.89 -1.35 1j03A4 GLY 57 H 0.01 0.36 -0.26 -0.55 8.43 7.99 1j03A4 GLY 57 HA2 0.20 -0.01 0.42 -0.51 4.01 4.11 1j03A4 GLY 57 HA3 0.08 -0.12 0.45 -0.51 4.01 3.90 1j03A4 LYS 58 H 0.05 0.41 0.09 -0.55 8.42 8.42 1j03A4 LYS 58 HA 0.06 0.02 0.32 -0.75 4.32 3.97 1j03A4 LYS 58 HB2 0.05 -0.08 0.01 -0.04 1.87 1.81 1j03A4 LYS 58 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 1j03A4 LYS 58 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 1j03A4 LYS 58 HG3 0.03 -0.10 0.11 -0.04 1.46 1.46 1j03A4 LYS 58 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 1j03A4 LYS 58 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1j03A4 LYS 58 HE2 0.02 0.04 0.12 -0.04 2.99 3.12 1j03A4 LYS 58 HE3 0.02 -0.12 -0.23 -0.04 2.99 2.62 1j03A4 MET 59 H 0.11 0.18 -0.74 -0.55 8.47 7.47 1j03A4 MET 59 HA 0.19 0.08 0.31 -0.75 4.52 4.35 1j03A4 MET 59 HB2 0.12 0.18 0.22 -0.04 2.15 2.63 1j03A4 MET 59 HB3 0.20 -0.08 0.17 -0.04 2.03 2.27 1j03A4 MET 59 HG2 0.40 -0.08 0.02 -0.04 2.63 2.93 1j03A4 MET 59 HG3 0.27 0.25 -0.34 -0.04 2.56 2.70 1j03A4 MET 59 HE3 -0.01 -0.03 0.02 -0.04 2.10 2.04 1j03A4 SER 60 H 0.10 -0.00 0.11 -0.55 8.46 8.13 1j03A4 SER 60 HA 0.08 0.35 0.94 -0.75 4.49 5.11 1j03A4 SER 60 HB2 0.06 0.05 -0.12 -0.04 3.95 3.90 1j03A4 SER 60 HB3 0.07 -0.26 0.01 -0.04 3.93 3.71 1j03A4 LYS 61 H 0.18 0.01 0.09 -0.55 8.42 8.15 1j03A4 LYS 61 HA 0.57 -0.04 0.25 -0.75 4.32 4.34 1j03A4 LYS 61 HB2 0.04 0.24 -0.00 -0.04 1.87 2.10 1j03A4 LYS 61 HB3 -0.13 -0.01 0.15 -0.04 1.79 1.76 1j03A4 LYS 61 HG2 0.18 0.03 -0.09 -0.04 1.46 1.54 1j03A4 LYS 61 HG3 0.35 -0.11 -0.26 -0.04 1.46 1.39 1j03A4 LYS 61 HD2 0.07 0.12 -0.35 -0.04 1.69 1.48 1j03A4 LYS 61 HD3 0.05 0.03 -0.12 -0.04 1.68 1.60 1j03A4 LYS 61 HE2 0.20 -0.02 -0.17 -0.04 2.99 2.96 1j03A4 LYS 61 HE3 0.16 -0.09 -0.70 -0.04 2.99 2.32 1j03A4 ASN 62 H 0.10 -0.13 -0.60 -0.55 8.53 7.36 1j03A4 ASN 62 HA 0.05 0.19 0.29 -0.75 4.76 4.54 1j03A4 ASN 62 HB2 0.06 -0.06 0.04 -0.04 2.88 2.89 1j03A4 ASN 62 HB3 0.05 -0.25 -0.01 -0.04 2.79 2.53 1j03A4 ASN 62 HD21 0.03 -0.14 0.09 -0.04 7.03 6.97 1j03A4 ASN 62 HD22 0.03 0.10 0.03 -0.04 7.74 7.85 1j03A4 GLU 63 H 0.04 0.18 0.20 -0.55 8.60 8.47 1j03A4 GLU 63 HA 0.07 0.20 0.52 -0.75 4.29 4.33 1j03A4 GLU 63 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 1j03A4 GLU 63 HB3 0.03 0.01 0.01 -0.04 1.99 2.00 1j03A4 GLU 63 HG2 0.05 0.05 0.14 -0.04 2.34 2.54 1j03A4 GLU 63 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1j03A4 GLU 64 H 0.04 -0.05 -0.13 -0.55 8.60 7.91 1j03A4 GLU 64 HA 0.03 0.29 0.65 -0.75 4.29 4.51 1j03A4 GLU 64 HB2 0.02 0.01 -0.10 -0.04 2.09 1.98 1j03A4 GLU 64 HB3 0.02 0.07 0.05 -0.04 1.99 2.10 1j03A4 GLU 64 HG2 0.02 0.07 -0.00 -0.04 2.34 2.39 1j03A4 GLU 64 HG3 0.03 -0.10 0.01 -0.04 2.34 2.24 1j03A4 ASP 65 H 0.05 -0.08 -0.47 -0.55 8.40 7.36 1j03A4 ASP 65 HA 0.02 0.13 0.29 -0.75 4.63 4.32 1j03A4 ASP 65 HB2 0.07 0.13 0.00 -0.04 2.71 2.87 1j03A4 ASP 65 HB3 0.02 -0.23 -0.17 -0.04 2.70 2.28 1j03A4 VAL 66 H 0.07 0.30 -0.33 -0.55 8.24 7.73 1j03A4 VAL 66 HA -0.02 -0.29 0.48 -0.75 4.13 3.55 1j03A4 VAL 66 HB 0.09 0.15 -0.00 -0.04 2.12 2.32 1j03A4 VAL 66 HG13 0.08 -0.01 -0.42 -0.04 0.97 0.58 1j03A4 VAL 66 HG23 0.25 -0.03 -0.20 -0.04 0.95 0.92 1j03A4 SER 67 H -0.02 0.02 0.31 -0.55 8.46 8.23 1j03A4 SER 67 HA 0.01 0.24 0.68 -0.75 4.49 4.67 1j03A4 SER 67 HB2 0.01 0.23 -0.08 -0.04 3.95 4.07 1j03A4 SER 67 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.78 1j03A4 PRO 68 HA 0.00 -0.03 0.48 -0.51 4.44 4.39 1j03A4 PRO 68 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 1j03A4 PRO 68 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 1j03A4 PRO 68 HG2 0.02 0.08 0.00 -0.04 2.03 2.09 1j03A4 PRO 68 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1j03A4 PRO 68 HD2 0.01 0.18 0.14 -0.04 3.68 3.98 1j03A4 PRO 68 HD3 0.02 0.25 0.15 -0.04 3.65 4.03 1j03A4 SER 69 H 0.00 0.10 -0.98 -0.55 8.46 7.04 1j03A4 SER 69 HA 0.00 0.09 0.54 -0.75 4.49 4.37 1j03A4 SER 69 HB2 0.01 0.02 -0.33 -0.04 3.95 3.61 1j03A4 SER 69 HB3 0.01 0.05 0.06 -0.04 3.93 4.00 1j03A4 LEU 70 H -0.00 0.11 -0.03 -0.55 8.37 7.90 1j03A4 LEU 70 HA -0.01 0.04 0.25 -0.75 4.35 3.88 1j03A4 LEU 70 HB2 0.00 -0.07 -0.01 -0.04 1.64 1.52 1j03A4 LEU 70 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 1j03A4 LEU 70 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 1j03A4 LEU 70 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.82 1j03A4 LEU 70 HD23 0.01 0.04 0.02 -0.04 0.89 0.92 1j03A4 GLU 71 H 0.00 0.00 -0.45 -0.55 8.60 7.61 1j03A4 GLU 71 HA 0.00 -0.04 0.26 -0.75 4.29 3.76 1j03A4 GLU 71 HB2 0.01 0.23 -0.05 -0.04 2.09 2.24 1j03A4 GLU 71 HB3 0.01 -0.02 0.20 -0.04 1.99 2.13 1j03A4 GLU 71 HG2 0.00 -0.16 -0.10 -0.04 2.34 2.05 1j03A4 GLU 71 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1j03A4 GLY 72 H 0.00 -0.31 -0.60 -0.55 8.43 6.97 1j03A4 GLY 72 HA2 0.01 -0.00 0.21 -0.51 4.01 3.71 1j03A4 GLY 72 HA3 0.01 0.20 0.64 -0.51 4.01 4.34 1j03A4 LEU 73 H 0.01 0.02 0.00 -0.55 8.37 7.85 1j03A4 LEU 73 HA 0.01 0.11 0.82 -0.75 4.35 4.53 1j03A4 LEU 73 HB2 0.01 -0.07 0.12 -0.04 1.64 1.65 1j03A4 LEU 73 HB3 0.01 0.10 0.03 -0.04 1.64 1.73 1j03A4 LEU 73 HG 0.00 -0.06 -0.06 -0.04 1.64 1.48 1j03A4 LEU 73 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 1j03A4 LEU 73 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 1j03A4 THR 74 H 0.01 0.16 0.16 -0.55 8.28 8.06 1j03A4 THR 74 HA 0.01 0.22 0.46 -0.75 4.39 4.33 1j03A4 THR 74 HB 0.01 0.00 0.19 -0.04 4.32 4.49 1j03A4 THR 74 HG23 0.01 0.06 0.02 -0.04 1.22 1.27 1j03A4 GLU 75 H 0.01 0.21 0.17 -0.55 8.60 8.44 1j03A4 GLU 75 HA 0.00 0.17 0.46 -0.75 4.29 4.18 1j03A4 GLU 75 HB2 0.00 -0.00 0.17 -0.04 2.09 2.22 1j03A4 GLU 75 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 1j03A4 GLU 75 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1j03A4 GLU 75 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1j03A4 LYS 76 H 0.01 0.09 -0.02 -0.55 8.42 7.94 1j03A4 LYS 76 HA 0.00 0.16 0.37 -0.75 4.32 4.09 1j03A4 LYS 76 HB2 0.01 0.14 0.06 -0.04 1.87 2.04 1j03A4 LYS 76 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 1j03A4 LYS 76 HG2 0.02 -0.23 0.03 -0.04 1.46 1.24 1j03A4 LYS 76 HG3 0.03 0.10 -0.34 -0.04 1.46 1.20 1j03A4 LYS 76 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1j03A4 LYS 76 HD3 0.02 0.09 0.00 -0.04 1.68 1.75 1j03A4 LYS 76 HE2 0.01 -0.10 0.05 -0.04 2.99 2.91 1j03A4 LYS 76 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 1j03A4 GLU 77 H 0.02 0.02 -0.32 -0.55 8.60 7.77 1j03A4 GLU 77 HA 0.05 0.17 0.47 -0.75 4.29 4.22 1j03A4 GLU 77 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 1j03A4 GLU 77 HB3 0.04 -0.00 0.11 -0.04 1.99 2.10 1j03A4 GLU 77 HG2 0.02 0.07 -0.04 -0.04 2.34 2.35 1j03A4 GLU 77 HG3 0.01 -0.03 0.13 -0.04 2.34 2.42 1j03A4 ILE 78 H 0.01 0.60 -0.25 -0.55 8.25 8.06 1j03A4 ILE 78 HA 0.02 -0.06 0.33 -0.75 4.18 3.71 1j03A4 ILE 78 HB 0.01 -0.06 0.27 -0.04 1.89 2.07 1j03A4 ILE 78 HG12 0.01 -0.23 -0.09 -0.04 1.49 1.13 1j03A4 ILE 78 HG13 0.01 0.06 -0.24 -0.04 1.21 0.99 1j03A4 ILE 78 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1j03A4 ILE 78 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 1j03A4 ASN 79 H 0.00 0.38 -0.62 -0.55 8.53 7.75 1j03A4 ASN 79 HA -0.02 0.08 0.58 -0.75 4.76 4.65 1j03A4 ASN 79 HB2 -0.02 0.17 0.17 -0.04 2.88 3.16 1j03A4 ASN 79 HB3 -0.04 -0.01 -0.03 -0.04 2.79 2.67 1j03A4 ASN 79 HD21 -0.01 0.03 -0.10 -0.04 7.03 6.91 1j03A4 ASN 79 HD22 -0.01 -0.07 -0.05 -0.04 7.74 7.57 1j03A4 THR 80 H -0.01 0.40 0.10 -0.55 8.28 8.23 1j03A4 THR 80 HA -0.18 0.06 0.52 -0.75 4.39 4.03 1j03A4 THR 80 HB 0.06 -0.13 0.35 -0.04 4.32 4.56 1j03A4 THR 80 HG23 -0.05 0.06 0.09 -0.04 1.22 1.28 1j03A4 LEU 81 H 0.07 1.17 0.24 -0.55 8.37 9.30 1j03A4 LEU 81 HA 0.24 0.01 0.33 -0.75 4.35 4.18 1j03A4 LEU 81 HB2 0.06 -0.06 0.12 -0.04 1.64 1.72 1j03A4 LEU 81 HB3 0.04 0.09 -0.07 -0.04 1.64 1.65 1j03A4 LEU 81 HG 0.01 -0.12 -0.12 -0.04 1.64 1.37 1j03A4 LEU 81 HD13 0.03 0.02 -0.23 -0.04 0.93 0.71 1j03A4 LEU 81 HD23 -0.01 -0.01 0.09 -0.04 0.89 0.92 1j03A4 ASN 82 H 0.03 0.36 -0.33 -0.55 8.53 8.05 1j03A4 ASN 82 HA 0.04 -0.04 0.33 -0.75 4.76 4.34 1j03A4 ASN 82 HB2 -0.00 0.22 0.27 -0.04 2.88 3.33 1j03A4 ASN 82 HB3 0.00 -0.05 0.01 -0.04 2.79 2.71 1j03A4 ASN 82 HD21 0.01 -0.07 0.04 -0.04 7.03 6.98 1j03A4 ASN 82 HD22 0.01 -0.02 0.04 -0.04 7.74 7.72 1j03A4 ASP 83 H -0.04 0.61 -0.16 -0.55 8.40 8.26 1j03A4 ASP 83 HA -0.05 -0.02 0.35 -0.75 4.63 4.17 1j03A4 ASP 83 HB2 -0.14 0.33 0.23 -0.04 2.71 3.09 1j03A4 ASP 83 HB3 -0.27 0.02 -0.05 -0.04 2.70 2.36 1j03A4 TRP 84 H 0.05 0.55 -0.47 -0.55 7.97 7.56 1j03A4 TRP 84 HA -0.16 -0.01 0.40 -0.75 4.62 4.10 1j03A4 TRP 84 HB2 -0.17 0.07 0.30 -0.04 3.23 3.39 1j03A4 TRP 84 HB3 -0.38 -0.14 -0.01 -0.04 3.23 2.67 1j03A4 TRP 84 HD1 -0.12 -0.16 -0.80 -0.04 7.22 6.09 1j03A4 TRP 84 HE1 -0.04 0.21 0.11 -0.04 10.20 10.44 1j03A4 TRP 84 HE3 -0.25 -0.08 0.11 -0.04 7.59 7.33 1j03A4 TRP 84 HZ2 0.06 0.02 -0.01 -0.04 7.44 7.47 1j03A4 TRP 84 HZ3 0.26 -0.01 -0.04 -0.04 7.13 7.30 1j03A4 TRP 84 HH2 0.13 -0.00 -0.03 -0.04 7.19 7.24 1j03A4 GLU 85 H 0.10 0.73 -0.01 -0.55 8.60 8.88 1j03A4 GLU 85 HA -0.01 -0.03 0.41 -0.75 4.29 3.90 1j03A4 GLU 85 HB2 0.16 -0.11 0.02 -0.04 2.09 2.12 1j03A4 GLU 85 HB3 0.09 0.17 0.20 -0.04 1.99 2.40 1j03A4 GLU 85 HG2 0.30 -0.06 -0.18 -0.04 2.34 2.36 1j03A4 GLU 85 HG3 0.19 -0.02 -0.06 -0.04 2.34 2.40 1j03A4 THR 86 H 0.04 0.63 -0.04 -0.55 8.28 8.36 1j03A4 THR 86 HA 0.05 0.03 0.39 -0.75 4.39 4.11 1j03A4 THR 86 HB 0.00 0.06 0.13 -0.04 4.32 4.47 1j03A4 THR 86 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.06 1j03A4 LYS 87 H 0.04 0.70 -0.25 -0.55 8.42 8.35 1j03A4 LYS 87 HA -0.00 0.05 0.50 -0.75 4.32 4.12 1j03A4 LYS 87 HB2 0.15 0.06 0.19 -0.04 1.87 2.22 1j03A4 LYS 87 HB3 0.05 -0.08 0.03 -0.04 1.79 1.75 1j03A4 LYS 87 HG2 -0.10 -0.07 0.00 -0.04 1.46 1.24 1j03A4 LYS 87 HG3 -0.08 0.02 0.05 -0.04 1.46 1.41 1j03A4 LYS 87 HD2 -0.37 -0.03 -0.55 -0.04 1.69 0.70 1j03A4 LYS 87 HD3 -0.50 -0.05 -0.08 -0.04 1.68 1.01 1j03A4 LYS 87 HE2 -0.17 -0.02 -0.03 -0.04 2.99 2.74 1j03A4 LYS 87 HE3 -0.29 -0.04 -0.05 -0.04 2.99 2.56 1j03A4 PHE 88 H 0.20 0.83 0.03 -0.55 8.34 8.84 1j03A4 PHE 88 HA -0.22 -0.03 0.54 -0.75 4.62 4.15 1j03A4 PHE 88 HB2 -0.36 0.22 0.24 -0.04 3.15 3.21 1j03A4 PHE 88 HB3 -1.22 -0.03 -0.07 -0.04 3.06 1.70 1j03A4 PHE 88 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.18 1j03A4 PHE 88 HE2 -0.07 -0.02 -0.08 -0.04 7.38 7.17 1j03A4 PHE 88 HZ -0.29 -0.02 -0.07 -0.04 7.32 6.89 1j03A4 GLU 89 H -0.26 1.00 0.03 -0.55 8.60 8.83 1j03A4 GLU 89 HA 0.17 0.12 0.45 -0.75 4.29 4.27 1j03A4 GLU 89 HB2 0.49 -0.09 0.08 -0.04 2.09 2.53 1j03A4 GLU 89 HB3 0.32 0.03 0.09 -0.04 1.99 2.40 1j03A4 GLU 89 HG2 0.13 -0.13 -0.11 -0.04 2.34 2.19 1j03A4 GLU 89 HG3 0.06 0.22 -0.15 -0.04 2.34 2.43 1j03A4 ALA 90 H -0.03 0.11 -0.76 -0.55 8.40 7.17 1j03A4 ALA 90 HA 0.01 0.07 0.69 -0.75 4.34 4.35 1j03A4 ALA 90 HB3 -0.01 -0.05 0.15 -0.04 1.41 1.46 1j03A4 LYS 91 H -0.10 0.09 -0.42 -0.55 8.42 7.43 1j03A4 LYS 91 HA -0.10 0.12 0.94 -0.75 4.32 4.53 1j03A4 LYS 91 HB2 -0.30 0.18 0.26 -0.04 1.87 1.96 1j03A4 LYS 91 HB3 -0.45 -0.10 0.05 -0.04 1.79 1.24 1j03A4 LYS 91 HG2 -0.10 0.07 -0.08 -0.04 1.46 1.30 1j03A4 LYS 91 HG3 -0.11 0.01 -0.02 -0.04 1.46 1.30 1j03A4 LYS 91 HD2 -0.11 -0.05 -0.01 -0.04 1.69 1.48 1j03A4 LYS 91 HD3 -0.23 -0.04 -0.01 -0.04 1.68 1.36 1j03A4 LYS 91 HE2 -0.08 0.08 0.05 -0.04 2.99 2.99 1j03A4 LYS 91 HE3 -0.06 -0.04 0.00 -0.04 2.99 2.85 1j03A4 TYR 92 H -0.32 0.16 0.32 -0.55 8.29 7.90 1j03A4 TYR 92 HA -0.10 0.02 0.60 -0.75 4.56 4.33 1j03A4 TYR 92 HB2 -0.34 0.08 0.17 -0.04 3.06 2.93 1j03A4 TYR 92 HB3 -0.11 -0.10 0.03 -0.04 2.98 2.76 1j03A4 TYR 92 HD2 -1.07 -0.01 0.10 -0.04 7.15 6.13 1j03A4 TYR 92 HE2 -0.93 -0.05 -0.02 -0.04 6.85 5.81 1j03A4 PRO 93 HA 0.09 0.18 0.57 -0.51 4.44 4.76 1j03A4 PRO 93 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.20 1j03A4 PRO 93 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 1j03A4 PRO 93 HG2 0.04 -0.10 0.12 -0.04 2.03 2.05 1j03A4 PRO 93 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 1j03A4 PRO 93 HD2 0.12 0.14 0.37 -0.04 3.68 4.27 1j03A4 PRO 93 HD3 0.13 0.21 0.31 -0.04 3.65 4.27 1j03A4 VAL 94 H 0.07 0.22 0.21 -0.55 8.24 8.18 1j03A4 VAL 94 HA -0.07 0.22 0.97 -0.75 4.13 4.49 1j03A4 VAL 94 HB -0.00 -0.02 0.24 -0.04 2.12 2.29 1j03A4 VAL 94 HG13 -0.21 -0.02 0.08 -0.04 0.97 0.77 1j03A4 VAL 94 HG23 0.17 0.03 0.04 -0.04 0.95 1.15 1j03A4 VAL 95 H -0.29 0.25 0.14 -0.55 8.24 7.80 1j03A4 VAL 95 HA -0.10 0.17 0.64 -0.75 4.13 4.10 1j03A4 VAL 95 HB -0.28 -0.01 0.08 -0.04 2.12 1.87 1j03A4 VAL 95 HG13 -0.25 0.00 -0.13 -0.04 0.97 0.55 1j03A4 VAL 95 HG23 -1.43 -0.00 -0.21 -0.04 0.95 -0.74 1j03A4 GLY 96 H -0.17 0.36 -0.05 -0.55 8.43 8.03 1j03A4 GLY 96 HA2 -0.02 0.08 0.31 -0.51 4.01 3.86 1j03A4 GLY 96 HA3 0.13 -0.04 0.50 -0.51 4.01 4.09 1j03A4 ARG 97 H -0.02 0.17 0.20 -0.55 8.46 8.27 1j03A4 ARG 97 HA -0.13 -0.17 1.25 -0.75 4.34 4.53 1j03A4 ARG 97 HB2 -0.07 0.21 0.14 -0.04 1.90 2.13 1j03A4 ARG 97 HB3 -0.08 -0.01 -0.02 -0.04 1.80 1.66 1j03A4 ARG 97 HG2 -0.04 0.03 -0.00 -0.04 1.67 1.62 1j03A4 ARG 97 HG3 -0.04 -0.18 0.11 -0.04 1.67 1.52 1j03A4 ARG 97 HD2 -0.03 0.20 -0.74 -0.04 3.22 2.61 1j03A4 ARG 97 HD3 -0.03 0.04 -0.07 -0.04 3.22 3.12 1j03A4 VAL 98 H -0.07 0.07 -0.07 -0.55 8.24 7.62 1j03A4 VAL 98 HA 0.03 0.27 0.42 -0.75 4.13 4.10 1j03A4 VAL 98 HB -0.02 -0.11 -0.09 -0.04 2.12 1.85 1j03A4 VAL 98 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 1j03A4 VAL 98 HG23 -0.01 -0.00 -0.32 -0.04 0.95 0.57 1j03A4 VAL 99 H 0.02 0.04 0.03 -0.55 8.24 7.78 1j03A4 VAL 99 HA -0.01 0.29 0.90 -0.75 4.13 4.55 1j03A4 VAL 99 HB -0.01 -0.03 -0.07 -0.04 2.12 1.97 1j03A4 VAL 99 HG13 -0.02 0.05 -0.07 -0.04 0.97 0.88 1j03A4 VAL 99 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.71 1j03A4 SER 100 H 0.02 -0.01 0.05 -0.55 8.46 7.96 1j03A4 SER 100 HA 0.02 -0.14 0.29 -0.75 4.49 3.91 1j03A4 SER 100 HB2 0.02 -0.13 -0.07 -0.04 3.95 3.73 1j03A4 SER 100 HB3 0.01 0.31 -0.11 -0.04 3.93 4.11