============================================================================= 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 -10.811 -3.913 -3.648 -99.200 -91.000 TYR 13 0.840 -12.403 1.206 -0.764 -99.200 -91.000 TYR 23 0.840 -9.554 -3.013 1.271 -99.200 -91.000 PHE 31 1.000 -0.210 -7.025 0.489 -99.200 -91.000 PHE 39 1.000 0.032 1.677 14.447 -99.200 -91.000 TYR 40 0.840 -1.182 1.657 5.680 -99.200 -91.000 TYR 46 0.840 1.670 2.140 8.688 -99.200 -91.000 PHE 49 1.000 3.772 4.687 3.653 -99.200 -91.000 TRP 86 1.040 9.069 -1.525 3.605 -99.200 -91.000 TRP6 86 1.020 8.010 -1.365 5.695 -99.200 -91.000 PHE 90 1.000 2.448 -2.790 4.606 -99.200 -91.000 TYR 94 0.840 -0.648 -4.216 7.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j03A13 GLY -1 HA2 -0.02 -0.08 0.19 -0.51 4.01 3.59 1j03A13 GLY -1 HA3 -0.03 -0.03 0.15 -0.51 4.01 3.59 1j03A13 PRO 0 HA -0.04 0.18 0.49 -0.51 4.44 4.57 1j03A13 PRO 0 HB2 -0.04 -0.26 0.21 -0.04 2.28 2.14 1j03A13 PRO 0 HB3 -0.03 0.12 0.08 -0.04 2.02 2.16 1j03A13 PRO 0 HG2 -0.04 -0.12 0.10 -0.04 2.03 1.93 1j03A13 PRO 0 HG3 -0.04 0.09 0.04 -0.04 2.03 2.08 1j03A13 PRO 0 HD2 -0.04 0.12 0.13 -0.04 3.68 3.85 1j03A13 PRO 0 HD3 -0.03 0.15 0.15 -0.04 3.65 3.88 1j03A13 MET 1 H -0.09 0.16 0.18 -0.55 8.47 8.17 1j03A13 MET 1 HA -0.15 0.15 0.43 -0.75 4.52 4.19 1j03A13 MET 1 HB2 -0.30 0.02 0.15 -0.04 2.15 1.98 1j03A13 MET 1 HB3 -0.56 0.00 -0.03 -0.04 2.03 1.41 1j03A13 MET 1 HG2 -0.07 -0.01 0.08 -0.04 2.63 2.59 1j03A13 MET 1 HG3 -0.03 0.02 0.07 -0.04 2.56 2.57 1j03A13 MET 1 HE3 -0.07 -0.01 0.01 -0.04 2.10 1.98 1j03A13 GLU 2 H -0.15 -0.17 -0.22 -0.55 8.60 7.52 1j03A13 GLU 2 HA -0.06 0.14 0.36 -0.75 4.29 3.97 1j03A13 GLU 2 HB2 -0.10 0.21 -0.27 -0.04 2.09 1.89 1j03A13 GLU 2 HB3 -0.06 -0.16 -0.07 -0.04 1.99 1.66 1j03A13 GLU 2 HG2 -0.04 0.08 -0.05 -0.04 2.34 2.29 1j03A13 GLU 2 HG3 -0.06 -0.15 -0.08 -0.04 2.34 2.01 1j03A13 PHE 3 H 0.14 0.15 -0.22 -0.55 8.34 7.86 1j03A13 PHE 3 HA 0.02 0.26 0.85 -0.75 4.62 5.00 1j03A13 PHE 3 HB2 0.01 -0.07 -0.14 -0.04 3.15 2.91 1j03A13 PHE 3 HB3 0.04 0.02 -0.18 -0.04 3.06 2.89 1j03A13 PHE 3 HD2 0.08 -0.10 -0.21 -0.04 7.28 7.00 1j03A13 PHE 3 HE2 0.15 0.16 -0.24 -0.04 7.38 7.41 1j03A13 PHE 3 HZ 0.22 0.05 -0.09 -0.04 7.32 7.46 1j03A13 THR 4 H 0.09 0.27 0.16 -0.55 8.28 8.25 1j03A13 THR 4 HA 0.03 -0.10 0.68 -0.75 4.39 4.25 1j03A13 THR 4 HB 0.01 0.07 0.17 -0.04 4.32 4.53 1j03A13 THR 4 HG23 0.00 0.07 0.05 -0.04 1.22 1.30 1j03A13 ALA 5 H 0.01 0.22 0.17 -0.55 8.40 8.25 1j03A13 ALA 5 HA -0.00 0.09 0.27 -0.75 4.34 3.94 1j03A13 ALA 5 HB3 0.00 0.05 0.07 -0.04 1.41 1.50 1j03A13 GLU 6 H -0.01 -0.05 -0.47 -0.55 8.60 7.53 1j03A13 GLU 6 HA -0.03 0.21 0.44 -0.75 4.29 4.16 1j03A13 GLU 6 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 1j03A13 GLU 6 HB3 -0.01 0.06 -0.07 -0.04 1.99 1.92 1j03A13 GLU 6 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1j03A13 GLU 6 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1j03A13 GLN 7 H -0.03 -0.01 -0.10 -0.55 8.47 7.79 1j03A13 GLN 7 HA -0.15 0.16 0.50 -0.75 4.36 4.12 1j03A13 GLN 7 HB2 0.03 -0.15 0.18 -0.04 2.15 2.17 1j03A13 GLN 7 HB3 0.01 0.03 -0.06 -0.04 2.02 1.97 1j03A13 GLN 7 HG2 0.01 0.00 0.00 -0.04 2.40 2.38 1j03A13 GLN 7 HG3 0.09 0.04 0.04 -0.04 2.39 2.51 1j03A13 GLN 7 HE21 0.18 0.02 0.01 -0.04 6.97 7.13 1j03A13 GLN 7 HE22 0.30 0.02 -0.00 -0.04 7.69 7.98 1j03A13 LEU 8 H -0.09 0.90 -0.08 -0.55 8.37 8.56 1j03A13 LEU 8 HA -0.39 0.02 0.29 -0.75 4.35 3.52 1j03A13 LEU 8 HB2 0.01 -0.09 -0.23 -0.04 1.64 1.29 1j03A13 LEU 8 HB3 -0.02 0.01 -0.22 -0.04 1.64 1.37 1j03A13 LEU 8 HG -0.02 0.09 -0.38 -0.04 1.64 1.29 1j03A13 LEU 8 HD13 0.01 -0.01 -0.46 -0.04 0.93 0.43 1j03A13 LEU 8 HD23 0.01 0.01 -0.42 -0.04 0.89 0.45 1j03A13 SER 9 H -0.11 0.29 -0.60 -0.55 8.46 7.49 1j03A13 SER 9 HA -0.03 0.18 0.48 -0.75 4.49 4.37 1j03A13 SER 9 HB2 -0.02 0.08 0.20 -0.04 3.95 4.16 1j03A13 SER 9 HB3 -0.05 0.04 0.11 -0.04 3.93 3.99 1j03A13 GLN 10 H -0.34 0.33 -0.95 -0.55 8.47 6.97 1j03A13 GLN 10 HA -0.03 0.10 0.62 -0.75 4.36 4.30 1j03A13 GLN 10 HB2 -0.35 0.06 0.09 -0.04 2.15 1.91 1j03A13 GLN 10 HB3 0.04 -0.12 0.10 -0.04 2.02 2.00 1j03A13 GLN 10 HG2 -0.21 0.04 0.27 -0.04 2.40 2.46 1j03A13 GLN 10 HG3 -0.09 -0.16 0.11 -0.04 2.39 2.20 1j03A13 GLN 10 HE21 -0.02 -0.11 -0.05 -0.04 6.97 6.75 1j03A13 GLN 10 HE22 -0.06 0.68 0.09 -0.04 7.69 8.36 1j03A13 TYR 11 H -0.31 0.37 -0.21 -0.55 8.29 7.58 1j03A13 TYR 11 HA -0.12 0.08 0.77 -0.75 4.56 4.55 1j03A13 TYR 11 HB2 -0.22 -0.05 0.18 -0.04 3.06 2.92 1j03A13 TYR 11 HB3 -0.41 -0.16 -0.36 -0.04 2.98 2.01 1j03A13 TYR 11 HD2 -0.32 -0.02 -0.42 -0.04 7.15 6.35 1j03A13 TYR 11 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.67 1j03A13 ASN 12 H 0.06 0.25 -0.38 -0.55 8.53 7.91 1j03A13 ASN 12 HA 0.08 0.02 0.86 -0.75 4.76 4.96 1j03A13 ASN 12 HB2 0.09 0.03 -0.55 -0.04 2.88 2.40 1j03A13 ASN 12 HB3 0.04 0.12 -0.30 -0.04 2.79 2.61 1j03A13 ASN 12 HD21 0.04 -0.01 -0.24 -0.04 7.03 6.77 1j03A13 ASN 12 HD22 0.03 -0.09 -0.33 -0.04 7.74 7.31 1j03A13 GLY 13 H 0.04 0.19 -0.20 -0.55 8.43 7.91 1j03A13 GLY 13 HA2 0.01 0.07 0.29 -0.51 4.01 3.88 1j03A13 GLY 13 HA3 0.04 -0.02 0.38 -0.51 4.01 3.89 1j03A13 THR 14 H 0.01 0.05 0.09 -0.55 8.28 7.88 1j03A13 THR 14 HA 0.01 0.04 0.41 -0.75 4.39 4.10 1j03A13 THR 14 HB 0.02 0.12 -0.72 -0.04 4.32 3.70 1j03A13 THR 14 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.99 1j03A13 ASP 15 H 0.02 0.02 0.11 -0.55 8.40 8.01 1j03A13 ASP 15 HA 0.01 0.12 0.35 -0.75 4.63 4.36 1j03A13 ASP 15 HB2 0.03 0.15 0.22 -0.04 2.71 3.07 1j03A13 ASP 15 HB3 0.02 -0.16 0.10 -0.04 2.70 2.62 1j03A13 GLU 16 H 0.00 0.05 0.15 -0.55 8.60 8.26 1j03A13 GLU 16 HA -0.01 0.26 0.76 -0.75 4.29 4.55 1j03A13 GLU 16 HB2 0.00 -0.06 0.18 -0.04 2.09 2.17 1j03A13 GLU 16 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 1j03A13 GLU 16 HG2 -0.00 0.01 0.03 -0.04 2.34 2.33 1j03A13 GLU 16 HG3 -0.00 0.09 0.02 -0.04 2.34 2.40 1j03A13 SER 17 H -0.01 0.05 0.01 -0.55 8.46 7.97 1j03A13 SER 17 HA -0.04 0.27 0.85 -0.75 4.49 4.82 1j03A13 SER 17 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 1j03A13 SER 17 HB3 -0.05 0.01 0.21 -0.04 3.93 4.06 1j03A13 LYS 18 H -0.04 0.22 -0.20 -0.55 8.42 7.84 1j03A13 LYS 18 HA -0.18 0.25 0.97 -0.75 4.32 4.60 1j03A13 LYS 18 HB2 0.03 -0.22 0.16 -0.04 1.87 1.81 1j03A13 LYS 18 HB3 0.17 0.18 0.07 -0.04 1.79 2.17 1j03A13 LYS 18 HG2 0.03 -0.24 -0.32 -0.04 1.46 0.89 1j03A13 LYS 18 HG3 0.10 0.06 0.04 -0.04 1.46 1.62 1j03A13 LYS 18 HD2 0.35 -0.02 -0.05 -0.04 1.69 1.93 1j03A13 LYS 18 HD3 0.08 0.03 0.00 -0.04 1.68 1.75 1j03A13 LYS 18 HE2 -0.06 0.16 0.10 -0.04 2.99 3.15 1j03A13 LYS 18 HE3 0.03 -0.13 -0.10 -0.04 2.99 2.75 1j03A13 PRO 19 HA -0.21 0.13 0.45 -0.51 4.44 4.31 1j03A13 PRO 19 HB2 -0.78 -0.02 0.04 -0.04 2.28 1.48 1j03A13 PRO 19 HB3 -0.39 0.06 0.07 -0.04 2.02 1.71 1j03A13 PRO 19 HG2 -1.57 0.03 -0.03 -0.04 2.03 0.42 1j03A13 PRO 19 HG3 -0.77 0.08 0.02 -0.04 2.03 1.32 1j03A13 PRO 19 HD2 -1.22 0.09 0.12 -0.04 3.68 2.63 1j03A13 PRO 19 HD3 -0.59 0.24 0.18 -0.04 3.65 3.44 1j03A13 ILE 20 H -0.20 0.12 0.08 -0.55 8.25 7.70 1j03A13 ILE 20 HA -0.03 0.46 0.77 -0.75 4.18 4.63 1j03A13 ILE 20 HB -0.04 -0.20 0.08 -0.04 1.89 1.69 1j03A13 ILE 20 HG12 0.03 0.08 -0.23 -0.04 1.49 1.33 1j03A13 ILE 20 HG13 -0.04 -0.01 -0.74 -0.04 1.21 0.38 1j03A13 ILE 20 HG23 0.01 0.02 -0.31 -0.04 0.93 0.61 1j03A13 ILE 20 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 1j03A13 TYR 21 H 0.07 0.84 0.27 -0.55 8.29 8.92 1j03A13 TYR 21 HA -0.17 0.28 1.12 -0.75 4.56 5.04 1j03A13 TYR 21 HB2 -0.02 0.07 0.11 -0.04 3.06 3.17 1j03A13 TYR 21 HB3 -0.16 -0.05 -0.10 -0.04 2.98 2.63 1j03A13 TYR 21 HD2 -0.37 0.12 -0.19 -0.04 7.15 6.67 1j03A13 TYR 21 HE2 -0.41 -0.00 -0.08 -0.04 6.85 6.32 1j03A13 VAL 22 H -0.08 0.65 0.31 -0.55 8.24 8.57 1j03A13 VAL 22 HA 0.01 0.27 0.94 -0.75 4.13 4.60 1j03A13 VAL 22 HB 0.03 -0.03 -0.07 -0.04 2.12 2.00 1j03A13 VAL 22 HG13 0.30 -0.01 -0.02 -0.04 0.97 1.20 1j03A13 VAL 22 HG23 -1.20 -0.00 -0.28 -0.04 0.95 -0.57 1j03A13 ALA 23 H 0.06 0.43 0.04 -0.55 8.40 8.39 1j03A13 ALA 23 HA 0.04 0.40 0.80 -0.75 4.34 4.82 1j03A13 ALA 23 HB3 0.02 -0.02 -0.21 -0.04 1.41 1.15 1j03A13 ILE 24 H 0.12 0.70 0.23 -0.55 8.25 8.75 1j03A13 ILE 24 HA 0.02 0.05 0.80 -0.75 4.18 4.29 1j03A13 ILE 24 HB 0.65 0.12 0.01 -0.04 1.89 2.62 1j03A13 ILE 24 HG12 -0.18 -0.00 -0.16 -0.04 1.49 1.11 1j03A13 ILE 24 HG13 0.17 -0.03 -0.54 -0.04 1.21 0.77 1j03A13 ILE 24 HG23 0.11 0.00 -0.17 -0.04 0.93 0.84 1j03A13 ILE 24 HD13 -0.67 0.01 -0.18 -0.04 0.88 0.01 1j03A13 LYS 25 H 0.01 0.16 0.03 -0.55 8.42 8.06 1j03A13 LYS 25 HA 0.02 -0.02 0.27 -0.75 4.32 3.83 1j03A13 LYS 25 HB2 0.08 0.29 0.05 -0.04 1.87 2.25 1j03A13 LYS 25 HB3 0.04 0.03 0.16 -0.04 1.79 1.98 1j03A13 LYS 25 HG2 0.03 0.01 -0.05 -0.04 1.46 1.42 1j03A13 LYS 25 HG3 0.03 -0.13 -0.16 -0.04 1.46 1.15 1j03A13 LYS 25 HD2 0.07 0.03 -0.18 -0.04 1.69 1.57 1j03A13 LYS 25 HD3 0.13 0.09 -0.22 -0.04 1.68 1.65 1j03A13 LYS 25 HE2 0.07 0.09 0.03 -0.04 2.99 3.13 1j03A13 LYS 25 HE3 0.07 0.03 -0.02 -0.04 2.99 3.03 1j03A13 GLY 26 H 0.02 -0.10 -0.56 -0.55 8.43 7.24 1j03A13 GLY 26 HA2 0.00 0.02 0.20 -0.51 4.01 3.72 1j03A13 GLY 26 HA3 -0.00 0.27 0.70 -0.51 4.01 4.47 1j03A13 ARG 27 H 0.00 0.14 -0.26 -0.55 8.46 7.79 1j03A13 ARG 27 HA -0.13 0.09 1.19 -0.75 4.34 4.74 1j03A13 ARG 27 HB2 -0.07 0.10 0.01 -0.04 1.90 1.90 1j03A13 ARG 27 HB3 -0.54 0.00 0.03 -0.04 1.80 1.25 1j03A13 ARG 27 HG2 -0.32 0.08 0.10 -0.04 1.67 1.49 1j03A13 ARG 27 HG3 -0.14 0.01 -0.00 -0.04 1.67 1.49 1j03A13 ARG 27 HD2 -0.33 -0.01 -0.04 -0.04 3.22 2.80 1j03A13 ARG 27 HD3 -0.51 0.03 -0.03 -0.04 3.22 2.67 1j03A13 VAL 28 H -0.17 0.28 0.39 -0.55 8.24 8.19 1j03A13 VAL 28 HA -0.11 0.27 0.68 -0.75 4.13 4.22 1j03A13 VAL 28 HB -0.06 0.02 -0.21 -0.04 2.12 1.84 1j03A13 VAL 28 HG13 -0.55 -0.02 -0.22 -0.04 0.97 0.14 1j03A13 VAL 28 HG23 0.03 -0.04 -0.29 -0.04 0.95 0.61 1j03A13 PHE 29 H 0.02 1.04 0.48 -0.55 8.34 9.33 1j03A13 PHE 29 HA -0.08 0.22 0.87 -0.75 4.62 4.87 1j03A13 PHE 29 HB2 0.07 -0.07 -0.04 -0.04 3.15 3.08 1j03A13 PHE 29 HB3 0.05 0.06 -0.17 -0.04 3.06 2.96 1j03A13 PHE 29 HD2 0.12 0.07 -0.24 -0.04 7.28 7.18 1j03A13 PHE 29 HE2 0.08 0.00 0.01 -0.04 7.38 7.44 1j03A13 PHE 29 HZ 0.08 -0.03 -0.03 -0.04 7.32 7.30 1j03A13 ASP 30 H 0.13 0.55 0.11 -0.55 8.40 8.65 1j03A13 ASP 30 HA -0.03 0.16 1.06 -0.75 4.63 5.07 1j03A13 ASP 30 HB2 0.02 -0.03 0.13 -0.04 2.71 2.78 1j03A13 ASP 30 HB3 0.05 0.21 0.33 -0.04 2.70 3.25 1j03A13 VAL 31 H -0.24 0.37 0.28 -0.55 8.24 8.11 1j03A13 VAL 31 HA -0.71 0.28 0.86 -0.75 4.13 3.81 1j03A13 VAL 31 HB -0.89 0.01 0.04 -0.04 2.12 1.24 1j03A13 VAL 31 HG13 -1.68 0.06 -0.40 -0.04 0.97 -1.09 1j03A13 VAL 31 HG23 -0.84 0.01 -0.22 -0.04 0.95 -0.14 1j03A13 THR 32 H -0.05 0.17 0.17 -0.55 8.28 8.03 1j03A13 THR 32 HA 0.02 0.03 0.42 -0.75 4.39 4.10 1j03A13 THR 32 HB -0.02 -0.04 0.19 -0.04 4.32 4.41 1j03A13 THR 32 HG23 0.05 0.03 0.10 -0.04 1.22 1.35 1j03A13 THR 33 H 0.08 0.09 -0.61 -0.55 8.28 7.29 1j03A13 THR 33 HA 0.08 0.07 0.33 -0.75 4.39 4.11 1j03A13 THR 33 HB 0.11 0.04 0.09 -0.04 4.32 4.52 1j03A13 THR 33 HG23 0.11 0.01 -0.02 -0.04 1.22 1.28 1j03A13 GLY 34 H 0.16 0.44 -0.82 -0.55 8.43 7.66 1j03A13 GLY 34 HA2 0.10 0.14 0.62 -0.51 4.01 4.35 1j03A13 GLY 34 HA3 0.42 0.04 0.33 -0.51 4.01 4.29 1j03A13 LYS 35 H 0.06 0.58 0.11 -0.55 8.42 8.62 1j03A13 LYS 35 HA 0.15 -0.07 0.40 -0.75 4.32 4.04 1j03A13 LYS 35 HB2 0.04 -0.02 0.13 -0.04 1.87 1.97 1j03A13 LYS 35 HB3 0.02 0.14 0.22 -0.04 1.79 2.14 1j03A13 LYS 35 HG2 -0.03 -0.02 -0.15 -0.04 1.46 1.22 1j03A13 LYS 35 HG3 -0.01 0.04 -0.24 -0.04 1.46 1.21 1j03A13 LYS 35 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 1j03A13 LYS 35 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1j03A13 LYS 35 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 1j03A13 LYS 35 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 1j03A13 SER 36 H -0.13 0.05 -0.65 -0.55 8.46 7.19 1j03A13 SER 36 HA -0.15 0.15 0.25 -0.75 4.49 3.98 1j03A13 SER 36 HB2 -0.48 -0.05 0.00 -0.04 3.95 3.38 1j03A13 SER 36 HB3 -0.60 0.03 -0.02 -0.04 3.93 3.29 1j03A13 PHE 37 H 0.03 0.68 -0.39 -0.55 8.34 8.11 1j03A13 PHE 37 HA -0.20 -0.01 0.99 -0.75 4.62 4.65 1j03A13 PHE 37 HB2 0.29 0.11 0.13 -0.04 3.15 3.64 1j03A13 PHE 37 HB3 -0.78 -0.10 0.03 -0.04 3.06 2.16 1j03A13 PHE 37 HD2 0.04 -0.00 0.05 -0.04 7.28 7.33 1j03A13 PHE 37 HE2 0.04 0.02 -0.01 -0.04 7.38 7.39 1j03A13 PHE 37 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 1j03A13 TYR 38 H 0.43 0.11 0.05 -0.55 8.29 8.33 1j03A13 TYR 38 HA 0.29 0.08 0.60 -0.75 4.56 4.77 1j03A13 TYR 38 HB2 0.25 -0.03 -0.04 -0.04 3.06 3.20 1j03A13 TYR 38 HB3 0.13 0.00 -0.21 -0.04 2.98 2.85 1j03A13 TYR 38 HD2 0.12 0.08 -0.05 -0.04 7.15 7.26 1j03A13 TYR 38 HE2 -0.04 -0.01 -0.26 -0.04 6.85 6.50 1j03A13 GLY 39 H 0.18 -0.16 0.24 -0.55 8.43 8.14 1j03A13 GLY 39 HA2 0.08 -0.11 0.25 -0.51 4.01 3.73 1j03A13 GLY 39 HA3 0.05 -0.08 0.29 -0.51 4.01 3.75 1j03A13 SER 40 H 0.02 -0.21 0.02 -0.55 8.46 7.74 1j03A13 SER 40 HA 0.02 0.15 0.50 -0.75 4.49 4.40 1j03A13 SER 40 HB2 0.00 -0.06 0.15 -0.04 3.95 4.00 1j03A13 SER 40 HB3 0.00 -0.13 -0.05 -0.04 3.93 3.71 1j03A13 GLY 41 H -0.00 0.05 0.18 -0.55 8.43 8.12 1j03A13 GLY 41 HA2 -0.03 -0.07 0.40 -0.51 4.01 3.80 1j03A13 GLY 41 HA3 -0.02 -0.07 0.35 -0.51 4.01 3.75 1j03A13 GLY 42 H -0.05 0.06 -0.02 -0.55 8.43 7.88 1j03A13 GLY 42 HA2 -0.07 0.14 0.70 -0.51 4.01 4.27 1j03A13 GLY 42 HA3 -0.05 0.09 -0.21 -0.51 4.01 3.32 1j03A13 ASP 43 H -0.13 0.06 0.33 -0.55 8.40 8.11 1j03A13 ASP 43 HA -0.25 0.01 0.40 -0.75 4.63 4.04 1j03A13 ASP 43 HB2 -1.17 -0.10 0.14 -0.04 2.71 1.54 1j03A13 ASP 43 HB3 -0.69 -0.03 0.01 -0.04 2.70 1.95 1j03A13 TYR 44 H -0.67 0.57 -0.29 -0.55 8.29 7.35 1j03A13 TYR 44 HA -0.93 0.08 0.77 -0.75 4.56 3.73 1j03A13 TYR 44 HB2 -1.56 0.02 0.11 -0.04 3.06 1.59 1j03A13 TYR 44 HB3 -0.96 -0.09 0.07 -0.04 2.98 1.97 1j03A13 TYR 44 HD2 -0.27 -0.01 -0.26 -0.04 7.15 6.57 1j03A13 TYR 44 HE2 0.19 0.03 -0.07 -0.04 6.85 6.96 1j03A13 SER 45 H -0.27 0.48 -0.28 -0.55 8.46 7.85 1j03A13 SER 45 HA -0.01 0.31 0.53 -0.75 4.49 4.57 1j03A13 SER 45 HB2 -0.12 0.04 0.17 -0.04 3.95 3.99 1j03A13 SER 45 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.84 1j03A13 MET 46 H -0.29 0.10 -0.02 -0.55 8.47 7.71 1j03A13 MET 46 HA 0.02 0.20 0.56 -0.75 4.52 4.54 1j03A13 MET 46 HB2 0.07 -0.07 -0.06 -0.04 2.15 2.05 1j03A13 MET 46 HB3 -0.06 -0.02 0.06 -0.04 2.03 1.98 1j03A13 MET 46 HG2 -0.81 -0.17 -0.03 -0.04 2.63 1.58 1j03A13 MET 46 HG3 -0.04 0.06 -0.18 -0.04 2.56 2.36 1j03A13 MET 46 HE3 -0.08 -0.04 0.07 -0.04 2.10 2.02 1j03A13 PHE 47 H -0.09 -0.03 -0.44 -0.55 8.34 7.22 1j03A13 PHE 47 HA 0.08 0.00 0.44 -0.75 4.62 4.39 1j03A13 PHE 47 HB2 0.06 0.12 0.04 -0.04 3.15 3.33 1j03A13 PHE 47 HB3 0.32 -0.06 0.00 -0.04 3.06 3.27 1j03A13 PHE 47 HD2 -0.14 0.04 -0.27 -0.04 7.28 6.88 1j03A13 PHE 47 HE2 -0.13 -0.01 -0.13 -0.04 7.38 7.08 1j03A13 PHE 47 HZ -0.16 -0.06 -0.07 -0.04 7.32 6.99 1j03A13 ALA 48 H 0.32 0.40 -0.18 -0.55 8.40 8.39 1j03A13 ALA 48 HA 0.36 -0.14 0.33 -0.75 4.34 4.13 1j03A13 ALA 48 HB3 0.23 0.08 0.16 -0.04 1.41 1.84 1j03A13 GLY 49 H 0.09 0.23 0.20 -0.55 8.43 8.41 1j03A13 GLY 49 HA2 0.02 0.19 0.14 -0.51 4.01 3.85 1j03A13 GLY 49 HA3 0.03 -0.01 0.23 -0.51 4.01 3.75 1j03A13 LYS 50 H 0.12 0.45 -0.17 -0.55 8.42 8.27 1j03A13 LYS 50 HA 0.04 -0.05 0.46 -0.75 4.32 4.02 1j03A13 LYS 50 HB2 0.14 0.21 -0.24 -0.04 1.87 1.94 1j03A13 LYS 50 HB3 0.07 -0.16 -0.09 -0.04 1.79 1.58 1j03A13 LYS 50 HG2 0.04 -0.02 0.16 -0.04 1.46 1.60 1j03A13 LYS 50 HG3 0.07 0.21 -0.62 -0.04 1.46 1.08 1j03A13 LYS 50 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.61 1j03A13 LYS 50 HD3 0.07 0.14 -0.01 -0.04 1.68 1.84 1j03A13 LYS 50 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.90 1j03A13 LYS 50 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 1j03A13 ASP 51 H 0.02 0.17 -0.09 -0.55 8.40 7.95 1j03A13 ASP 51 HA 0.00 0.27 0.83 -0.75 4.63 4.97 1j03A13 ASP 51 HB2 0.00 -0.04 -0.05 -0.04 2.71 2.59 1j03A13 ASP 51 HB3 -0.01 -0.09 -0.65 -0.04 2.70 1.91 1j03A13 ALA 52 H -0.13 0.42 0.11 -0.55 8.40 8.26 1j03A13 ALA 52 HA -0.22 -0.01 0.58 -0.75 4.34 3.93 1j03A13 ALA 52 HB3 -1.07 0.05 0.06 -0.04 1.41 0.40 1j03A13 SER 53 H -0.15 0.50 -0.56 -0.55 8.46 7.71 1j03A13 SER 53 HA -0.23 0.19 0.50 -0.75 4.49 4.20 1j03A13 SER 53 HB2 -0.05 0.03 -0.02 -0.04 3.95 3.87 1j03A13 SER 53 HB3 -0.06 -0.23 0.08 -0.04 3.93 3.68 1j03A13 ARG 54 H -0.10 0.19 0.07 -0.55 8.46 8.07 1j03A13 ARG 54 HA -0.05 0.05 0.40 -0.75 4.34 3.99 1j03A13 ARG 54 HB2 -0.04 0.07 -0.16 -0.04 1.90 1.73 1j03A13 ARG 54 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1j03A13 ARG 54 HG2 -0.04 -0.17 0.12 -0.04 1.67 1.53 1j03A13 ARG 54 HG3 -0.04 0.17 0.26 -0.04 1.67 2.02 1j03A13 ARG 54 HD2 -0.01 -0.17 -0.02 -0.04 3.22 2.98 1j03A13 ARG 54 HD3 -0.01 0.11 0.05 -0.04 3.22 3.33 1j03A13 ALA 55 H -0.15 0.13 -0.42 -0.55 8.40 7.41 1j03A13 ALA 55 HA -0.04 -0.03 0.32 -0.75 4.34 3.83 1j03A13 ALA 55 HB3 -0.10 0.03 -0.04 -0.04 1.41 1.25 1j03A13 LEU 56 H -0.44 0.28 -0.57 -0.55 8.37 7.09 1j03A13 LEU 56 HA -0.90 0.05 0.32 -0.75 4.35 3.07 1j03A13 LEU 56 HB2 -0.51 0.07 0.24 -0.04 1.64 1.39 1j03A13 LEU 56 HB3 -0.53 -0.00 -0.01 -0.04 1.64 1.06 1j03A13 LEU 56 HG -2.94 0.00 0.03 -0.04 1.64 -1.31 1j03A13 LEU 56 HD13 -1.32 -0.11 -0.00 -0.04 0.93 -0.53 1j03A13 LEU 56 HD23 -0.85 -0.02 -0.06 -0.04 0.89 -0.09 1j03A13 GLY 57 H -0.07 0.24 -0.43 -0.55 8.43 7.62 1j03A13 GLY 57 HA2 0.14 0.04 0.57 -0.51 4.01 4.25 1j03A13 GLY 57 HA3 0.04 -0.19 0.49 -0.51 4.01 3.85 1j03A13 LYS 58 H 0.02 0.23 0.11 -0.55 8.42 8.23 1j03A13 LYS 58 HA 0.05 0.05 0.30 -0.75 4.32 3.97 1j03A13 LYS 58 HB2 0.02 -0.08 0.01 -0.04 1.87 1.77 1j03A13 LYS 58 HB3 0.03 0.05 0.02 -0.04 1.79 1.85 1j03A13 LYS 58 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1j03A13 LYS 58 HG3 0.02 -0.13 0.08 -0.04 1.46 1.38 1j03A13 LYS 58 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1j03A13 LYS 58 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1j03A13 LYS 58 HE2 0.00 -0.10 0.07 -0.04 2.99 2.92 1j03A13 LYS 58 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1j03A13 MET 59 H 0.04 0.27 -0.63 -0.55 8.47 7.60 1j03A13 MET 59 HA 0.07 0.10 0.28 -0.75 4.52 4.22 1j03A13 MET 59 HB2 0.12 0.19 0.28 -0.04 2.15 2.71 1j03A13 MET 59 HB3 0.20 -0.10 0.16 -0.04 2.03 2.25 1j03A13 MET 59 HG2 0.48 -0.10 0.01 -0.04 2.63 2.98 1j03A13 MET 59 HG3 0.27 0.30 -0.35 -0.04 2.56 2.74 1j03A13 MET 59 HE3 0.08 -0.04 0.02 -0.04 2.10 2.12 1j03A13 SER 60 H 0.04 -0.00 0.08 -0.55 8.46 8.03 1j03A13 SER 60 HA 0.05 0.35 0.84 -0.75 4.49 4.98 1j03A13 SER 60 HB2 0.03 0.03 -0.08 -0.04 3.95 3.89 1j03A13 SER 60 HB3 0.04 -0.24 -0.00 -0.04 3.93 3.68 1j03A13 LYS 61 H 0.10 0.04 0.00 -0.55 8.42 8.01 1j03A13 LYS 61 HA 0.49 -0.02 0.20 -0.75 4.32 4.24 1j03A13 LYS 61 HB2 0.01 0.22 -0.08 -0.04 1.87 1.98 1j03A13 LYS 61 HB3 -0.15 0.01 0.12 -0.04 1.79 1.73 1j03A13 LYS 61 HG2 0.16 0.02 -0.10 -0.04 1.46 1.50 1j03A13 LYS 61 HG3 0.18 -0.11 -0.30 -0.04 1.46 1.19 1j03A13 LYS 61 HD2 0.05 0.07 -0.37 -0.04 1.69 1.40 1j03A13 LYS 61 HD3 0.01 0.02 -0.12 -0.04 1.68 1.55 1j03A13 LYS 61 HE2 0.15 -0.03 -0.17 -0.04 2.99 2.90 1j03A13 LYS 61 HE3 0.10 0.09 -0.10 -0.04 2.99 3.03 1j03A13 ASN 62 H 0.07 -0.14 -0.66 -0.55 8.53 7.25 1j03A13 ASN 62 HA 0.03 0.21 0.36 -0.75 4.76 4.60 1j03A13 ASN 62 HB2 0.03 -0.10 0.04 -0.04 2.88 2.82 1j03A13 ASN 62 HB3 0.03 -0.14 0.01 -0.04 2.79 2.65 1j03A13 ASN 62 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.94 1j03A13 ASN 62 HD22 0.01 0.09 -0.00 -0.04 7.74 7.79 1j03A13 GLU 63 H 0.02 0.21 0.20 -0.55 8.60 8.49 1j03A13 GLU 63 HA 0.08 0.18 0.46 -0.75 4.29 4.24 1j03A13 GLU 63 HB2 0.01 0.00 0.16 -0.04 2.09 2.23 1j03A13 GLU 63 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 1j03A13 GLU 63 HG2 0.05 0.11 0.17 -0.04 2.34 2.63 1j03A13 GLU 63 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 1j03A13 GLU 64 H 0.03 -0.05 -0.23 -0.55 8.60 7.80 1j03A13 GLU 64 HA 0.02 0.28 0.64 -0.75 4.29 4.47 1j03A13 GLU 64 HB2 0.01 -0.04 -0.07 -0.04 2.09 1.96 1j03A13 GLU 64 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1j03A13 GLU 64 HG2 0.02 -0.12 -0.08 -0.04 2.34 2.11 1j03A13 GLU 64 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 1j03A13 ASP 65 H 0.03 -0.05 -0.45 -0.55 8.40 7.39 1j03A13 ASP 65 HA 0.00 0.12 0.34 -0.75 4.63 4.34 1j03A13 ASP 65 HB2 0.03 0.12 0.05 -0.04 2.71 2.87 1j03A13 ASP 65 HB3 -0.01 -0.18 -0.23 -0.04 2.70 2.23 1j03A13 VAL 66 H 0.04 0.38 -0.22 -0.55 8.24 7.89 1j03A13 VAL 66 HA -0.07 -0.38 0.45 -0.75 4.13 3.38 1j03A13 VAL 66 HB 0.04 -0.17 -0.14 -0.04 2.12 1.80 1j03A13 VAL 66 HG13 0.11 0.14 -0.08 -0.04 0.97 1.10 1j03A13 VAL 66 HG23 0.05 0.09 -0.52 -0.04 0.95 0.53 1j03A13 SER 67 H -0.05 -0.12 0.47 -0.55 8.46 8.22 1j03A13 SER 67 HA -0.00 0.29 0.97 -0.75 4.49 4.99 1j03A13 SER 67 HB2 -0.01 0.20 0.01 -0.04 3.95 4.10 1j03A13 SER 67 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.01 1j03A13 PRO 68 HA -0.00 -0.01 0.49 -0.51 4.44 4.41 1j03A13 PRO 68 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 1j03A13 PRO 68 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1j03A13 PRO 68 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 1j03A13 PRO 68 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1j03A13 PRO 68 HD2 0.00 0.15 0.21 -0.04 3.68 4.00 1j03A13 PRO 68 HD3 0.00 0.27 0.21 -0.04 3.65 4.10 1j03A13 SER 69 H -0.01 0.15 -0.74 -0.55 8.46 7.32 1j03A13 SER 69 HA -0.00 0.19 0.71 -0.75 4.49 4.63 1j03A13 SER 69 HB2 -0.00 0.09 0.04 -0.04 3.95 4.05 1j03A13 SER 69 HB3 -0.00 0.04 -0.21 -0.04 3.93 3.71 1j03A13 LEU 70 H -0.00 0.28 0.03 -0.55 8.37 8.14 1j03A13 LEU 70 HA -0.01 0.12 0.63 -0.75 4.35 4.34 1j03A13 LEU 70 HB2 0.00 0.02 0.22 -0.04 1.64 1.84 1j03A13 LEU 70 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 1j03A13 LEU 70 HG 0.01 0.05 0.05 -0.04 1.64 1.70 1j03A13 LEU 70 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 1j03A13 LEU 70 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 1j03A13 GLU 71 H -0.00 0.09 -0.87 -0.55 8.60 7.26 1j03A13 GLU 71 HA 0.00 0.12 0.39 -0.75 4.29 4.04 1j03A13 GLU 71 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 1j03A13 GLU 71 HB3 0.00 0.06 0.17 -0.04 1.99 2.18 1j03A13 GLU 71 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1j03A13 GLU 71 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.24 1j03A13 GLY 72 H 0.00 0.80 0.09 -0.55 8.43 8.78 1j03A13 GLY 72 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1j03A13 GLY 72 HA3 0.00 0.10 0.40 -0.51 4.01 4.01 1j03A13 LEU 73 H -0.00 0.10 -0.05 -0.55 8.37 7.87 1j03A13 LEU 73 HA 0.00 -0.07 0.42 -0.75 4.35 3.94 1j03A13 LEU 73 HB2 -0.00 0.01 0.25 -0.04 1.64 1.86 1j03A13 LEU 73 HB3 0.00 0.06 0.07 -0.04 1.64 1.74 1j03A13 LEU 73 HG -0.01 -0.03 0.05 -0.04 1.64 1.62 1j03A13 LEU 73 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.73 1j03A13 LEU 73 HD23 -0.00 0.02 -0.22 -0.04 0.89 0.65 1j03A13 THR 74 H 0.01 0.00 0.28 -0.55 8.28 8.02 1j03A13 THR 74 HA 0.01 0.25 0.58 -0.75 4.39 4.48 1j03A13 THR 74 HB 0.01 -0.02 0.25 -0.04 4.32 4.51 1j03A13 THR 74 HG23 0.01 0.11 0.16 -0.04 1.22 1.45 1j03A13 GLU 75 H 0.01 0.22 0.20 -0.55 8.60 8.48 1j03A13 GLU 75 HA 0.01 0.16 0.49 -0.75 4.29 4.19 1j03A13 GLU 75 HB2 0.01 0.01 0.19 -0.04 2.09 2.25 1j03A13 GLU 75 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1j03A13 GLU 75 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 1j03A13 GLU 75 HG3 0.00 0.04 0.05 -0.04 2.34 2.40 1j03A13 LYS 76 H 0.01 0.09 -0.01 -0.55 8.42 7.96 1j03A13 LYS 76 HA 0.01 0.15 0.36 -0.75 4.32 4.09 1j03A13 LYS 76 HB2 0.02 0.13 0.05 -0.04 1.87 2.03 1j03A13 LYS 76 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1j03A13 LYS 76 HG2 0.01 -0.22 0.03 -0.04 1.46 1.24 1j03A13 LYS 76 HG3 0.02 0.10 -0.36 -0.04 1.46 1.19 1j03A13 LYS 76 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1j03A13 LYS 76 HD3 0.02 0.08 -0.01 -0.04 1.68 1.73 1j03A13 LYS 76 HE2 0.01 0.01 0.04 -0.04 2.99 3.00 1j03A13 LYS 76 HE3 0.01 -0.07 0.04 -0.04 2.99 2.92 1j03A13 GLU 77 H 0.02 0.00 -0.32 -0.55 8.60 7.76 1j03A13 GLU 77 HA 0.05 0.14 0.40 -0.75 4.29 4.12 1j03A13 GLU 77 HB2 0.01 0.05 0.08 -0.04 2.09 2.20 1j03A13 GLU 77 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 1j03A13 GLU 77 HG2 0.01 0.13 -0.01 -0.04 2.34 2.43 1j03A13 GLU 77 HG3 0.01 -0.04 0.14 -0.04 2.34 2.40 1j03A13 ILE 78 H 0.02 0.64 -0.18 -0.55 8.25 8.18 1j03A13 ILE 78 HA 0.02 -0.08 0.40 -0.75 4.18 3.77 1j03A13 ILE 78 HB 0.01 -0.04 0.25 -0.04 1.89 2.07 1j03A13 ILE 78 HG12 0.01 -0.24 -0.07 -0.04 1.49 1.15 1j03A13 ILE 78 HG13 0.01 0.17 -0.23 -0.04 1.21 1.11 1j03A13 ILE 78 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 1j03A13 ILE 78 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 1j03A13 ASN 79 H 0.02 1.08 -0.05 -0.55 8.53 9.02 1j03A13 ASN 79 HA 0.00 -0.01 0.31 -0.75 4.76 4.31 1j03A13 ASN 79 HB2 0.01 0.17 0.15 -0.04 2.88 3.17 1j03A13 ASN 79 HB3 -0.01 0.01 -0.07 -0.04 2.79 2.69 1j03A13 ASN 79 HD21 0.00 -0.02 -0.18 -0.04 7.03 6.80 1j03A13 ASN 79 HD22 -0.00 -0.05 -0.04 -0.04 7.74 7.61 1j03A13 THR 80 H 0.04 0.26 -0.32 -0.55 8.28 7.71 1j03A13 THR 80 HA -0.04 0.07 0.62 -0.75 4.39 4.28 1j03A13 THR 80 HB 0.12 -0.07 0.35 -0.04 4.32 4.68 1j03A13 THR 80 HG23 0.22 0.04 0.09 -0.04 1.22 1.53 1j03A13 LEU 81 H 0.11 1.65 0.28 -0.55 8.37 9.86 1j03A13 LEU 81 HA 0.26 -0.00 0.30 -0.75 4.35 4.16 1j03A13 LEU 81 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 1j03A13 LEU 81 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.57 1j03A13 LEU 81 HG -0.02 -0.13 -0.17 -0.04 1.64 1.28 1j03A13 LEU 81 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1j03A13 LEU 81 HD23 -0.04 -0.05 -0.00 -0.04 0.89 0.75 1j03A13 ASN 82 H 0.05 0.69 0.15 -0.55 8.53 8.87 1j03A13 ASN 82 HA 0.04 -0.07 0.33 -0.75 4.76 4.30 1j03A13 ASN 82 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 1j03A13 ASN 82 HB3 0.01 0.08 -0.02 -0.04 2.79 2.82 1j03A13 ASN 82 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 1j03A13 ASN 82 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 1j03A13 ASP 83 H 0.01 0.29 -0.81 -0.55 8.40 7.34 1j03A13 ASP 83 HA -0.04 -0.00 0.52 -0.75 4.63 4.35 1j03A13 ASP 83 HB2 -0.10 0.26 0.30 -0.04 2.71 3.12 1j03A13 ASP 83 HB3 -0.23 -0.06 -0.01 -0.04 2.70 2.36 1j03A13 TRP 84 H 0.12 0.56 -0.00 -0.55 7.97 8.10 1j03A13 TRP 84 HA -0.09 0.01 0.41 -0.75 4.62 4.19 1j03A13 TRP 84 HB2 -0.17 0.09 0.29 -0.04 3.23 3.40 1j03A13 TRP 84 HB3 -0.36 -0.13 0.01 -0.04 3.23 2.71 1j03A13 TRP 84 HD1 -0.10 -0.07 -0.63 -0.04 7.22 6.38 1j03A13 TRP 84 HE1 -0.04 0.16 0.11 -0.04 10.20 10.39 1j03A13 TRP 84 HE3 -0.19 -0.07 0.05 -0.04 7.59 7.34 1j03A13 TRP 84 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.46 1j03A13 TRP 84 HZ3 0.24 -0.01 -0.04 -0.04 7.13 7.27 1j03A13 TRP 84 HH2 0.12 -0.01 -0.03 -0.04 7.19 7.24 1j03A13 GLU 85 H 0.09 0.46 -0.47 -0.55 8.60 8.13 1j03A13 GLU 85 HA 0.01 0.00 0.40 -0.75 4.29 3.96 1j03A13 GLU 85 HB2 0.12 -0.08 -0.00 -0.04 2.09 2.09 1j03A13 GLU 85 HB3 0.07 0.31 0.14 -0.04 1.99 2.47 1j03A13 GLU 85 HG2 0.15 -0.10 -0.27 -0.04 2.34 2.08 1j03A13 GLU 85 HG3 0.16 -0.01 -0.05 -0.04 2.34 2.40 1j03A13 THR 86 H 0.02 0.37 -0.06 -0.55 8.28 8.05 1j03A13 THR 86 HA 0.01 0.01 0.39 -0.75 4.39 4.05 1j03A13 THR 86 HB -0.03 0.13 0.20 -0.04 4.32 4.58 1j03A13 THR 86 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1j03A13 LYS 87 H -0.01 0.37 -0.51 -0.55 8.42 7.71 1j03A13 LYS 87 HA -0.06 0.10 0.50 -0.75 4.32 4.10 1j03A13 LYS 87 HB2 0.04 0.07 0.10 -0.04 1.87 2.04 1j03A13 LYS 87 HB3 -0.07 -0.05 0.01 -0.04 1.79 1.65 1j03A13 LYS 87 HG2 -0.19 -0.05 -0.03 -0.04 1.46 1.15 1j03A13 LYS 87 HG3 -0.15 0.11 0.00 -0.04 1.46 1.38 1j03A13 LYS 87 HD2 -0.47 -0.05 -0.08 -0.04 1.69 1.04 1j03A13 LYS 87 HD3 -0.53 0.02 -0.45 -0.04 1.68 0.68 1j03A13 LYS 87 HE2 -1.05 -0.00 0.01 -0.04 2.99 1.90 1j03A13 LYS 87 HE3 -0.57 -0.02 -0.03 -0.04 2.99 2.33 1j03A13 PHE 88 H 0.18 0.56 -0.02 -0.55 8.34 8.51 1j03A13 PHE 88 HA -0.27 0.04 0.59 -0.75 4.62 4.22 1j03A13 PHE 88 HB2 -0.17 0.25 0.24 -0.04 3.15 3.42 1j03A13 PHE 88 HB3 -0.79 -0.04 -0.06 -0.04 3.06 2.13 1j03A13 PHE 88 HD2 0.11 -0.01 -0.14 -0.04 7.28 7.21 1j03A13 PHE 88 HE2 0.16 -0.03 -0.10 -0.04 7.38 7.37 1j03A13 PHE 88 HZ -0.03 -0.03 -0.08 -0.04 7.32 7.14 1j03A13 GLU 89 H -0.18 1.48 0.22 -0.55 8.60 9.58 1j03A13 GLU 89 HA -0.10 0.16 0.52 -0.75 4.29 4.11 1j03A13 GLU 89 HB2 0.42 -0.10 0.05 -0.04 2.09 2.41 1j03A13 GLU 89 HB3 0.05 0.20 -0.03 -0.04 1.99 2.16 1j03A13 GLU 89 HG2 0.16 -0.01 -0.13 -0.04 2.34 2.32 1j03A13 GLU 89 HG3 0.17 -0.07 -0.07 -0.04 2.34 2.32 1j03A13 ALA 90 H -0.06 0.30 -0.51 -0.55 8.40 7.59 1j03A13 ALA 90 HA -0.00 0.07 0.58 -0.75 4.34 4.23 1j03A13 ALA 90 HB3 -0.03 -0.04 0.17 -0.04 1.41 1.47 1j03A13 LYS 91 H -0.12 0.19 -1.11 -0.55 8.42 6.83 1j03A13 LYS 91 HA -0.12 0.07 0.68 -0.75 4.32 4.18 1j03A13 LYS 91 HB2 -0.45 0.18 0.17 -0.04 1.87 1.72 1j03A13 LYS 91 HB3 -0.54 -0.13 0.02 -0.04 1.79 1.10 1j03A13 LYS 91 HG2 -0.13 0.23 0.10 -0.04 1.46 1.63 1j03A13 LYS 91 HG3 -0.16 0.12 -0.13 -0.04 1.46 1.25 1j03A13 LYS 91 HD2 -0.25 -0.06 -0.00 -0.04 1.69 1.33 1j03A13 LYS 91 HD3 -0.13 -0.06 0.04 -0.04 1.68 1.48 1j03A13 LYS 91 HE2 -0.09 0.04 0.00 -0.04 2.99 2.90 1j03A13 LYS 91 HE3 -0.09 -0.06 -0.01 -0.04 2.99 2.79 1j03A13 TYR 92 H -0.31 0.71 0.32 -0.55 8.29 8.46 1j03A13 TYR 92 HA -0.05 0.12 0.84 -0.75 4.56 4.71 1j03A13 TYR 92 HB2 -0.35 0.07 0.18 -0.04 3.06 2.91 1j03A13 TYR 92 HB3 -0.06 -0.18 -0.03 -0.04 2.98 2.68 1j03A13 TYR 92 HD2 -1.04 0.03 0.08 -0.04 7.15 6.19 1j03A13 TYR 92 HE2 -0.92 -0.04 -0.04 -0.04 6.85 5.81 1j03A13 PRO 93 HA 0.16 0.16 0.60 -0.51 4.44 4.85 1j03A13 PRO 93 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.24 1j03A13 PRO 93 HB3 0.07 0.08 0.09 -0.04 2.02 2.22 1j03A13 PRO 93 HG2 0.07 -0.09 0.13 -0.04 2.03 2.10 1j03A13 PRO 93 HG3 0.08 0.07 0.11 -0.04 2.03 2.25 1j03A13 PRO 93 HD2 0.15 0.09 0.41 -0.04 3.68 4.30 1j03A13 PRO 93 HD3 0.15 0.33 0.40 -0.04 3.65 4.49 1j03A13 VAL 94 H 0.09 0.20 0.22 -0.55 8.24 8.20 1j03A13 VAL 94 HA -0.19 0.25 1.08 -0.75 4.13 4.52 1j03A13 VAL 94 HB -0.65 0.02 0.06 -0.04 2.12 1.51 1j03A13 VAL 94 HG13 0.01 0.01 0.17 -0.04 0.97 1.12 1j03A13 VAL 94 HG23 -0.24 0.02 -0.04 -0.04 0.95 0.64 1j03A13 VAL 95 H -0.28 0.24 0.10 -0.55 8.24 7.76 1j03A13 VAL 95 HA -0.01 0.17 0.64 -0.75 4.13 4.17 1j03A13 VAL 95 HB 0.05 -0.00 0.11 -0.04 2.12 2.23 1j03A13 VAL 95 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 1j03A13 VAL 95 HG23 -0.99 -0.00 -0.14 -0.04 0.95 -0.23 1j03A13 GLY 96 H -0.11 0.36 -0.18 -0.55 8.43 7.96 1j03A13 GLY 96 HA2 0.02 0.02 0.34 -0.51 4.01 3.87 1j03A13 GLY 96 HA3 0.27 0.03 0.39 -0.51 4.01 4.19 1j03A13 ARG 97 H -0.00 0.12 0.19 -0.55 8.46 8.21 1j03A13 ARG 97 HA -0.08 -0.17 1.29 -0.75 4.34 4.62 1j03A13 ARG 97 HB2 -0.07 0.03 0.12 -0.04 1.90 1.94 1j03A13 ARG 97 HB3 -0.05 -0.07 0.11 -0.04 1.80 1.75 1j03A13 ARG 97 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.56 1j03A13 ARG 97 HG3 -0.02 0.09 -0.41 -0.04 1.67 1.29 1j03A13 ARG 97 HD2 -0.02 0.27 0.08 -0.04 3.22 3.51 1j03A13 ARG 97 HD3 -0.04 -0.13 -0.06 -0.04 3.22 2.94 1j03A13 VAL 98 H -0.02 -0.01 -0.01 -0.55 8.24 7.65 1j03A13 VAL 98 HA 0.06 0.18 0.38 -0.75 4.13 3.99 1j03A13 VAL 98 HB -0.00 0.00 -0.01 -0.04 2.12 2.07 1j03A13 VAL 98 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1j03A13 VAL 98 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.67 1j03A13 VAL 99 H 0.02 0.02 0.11 -0.55 8.24 7.84 1j03A13 VAL 99 HA -0.00 0.21 0.66 -0.75 4.13 4.24 1j03A13 VAL 99 HB -0.02 0.04 -0.24 -0.04 2.12 1.86 1j03A13 VAL 99 HG13 -0.02 -0.06 -0.23 -0.04 0.97 0.62 1j03A13 VAL 99 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 1j03A13 SER 100 H 0.01 0.12 -0.10 -0.55 8.46 7.94 1j03A13 SER 100 HA 0.01 -0.13 0.31 -0.75 4.49 3.92 1j03A13 SER 100 HB2 0.01 -0.28 0.02 -0.04 3.95 3.65 1j03A13 SER 100 HB3 0.00 0.40 0.03 -0.04 3.93 4.32