============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 26 0.840 3.114 30.904 124.717 -99.200 -91.000 PHE 34 1.000 13.125 29.886 126.521 -99.200 -91.000 TYR 36 0.840 9.677 26.438 128.374 -99.200 -91.000 TYR 38 0.840 4.696 22.389 115.918 -99.200 -91.000 TYR 47 0.840 11.704 26.080 109.163 -99.200 -91.000 TRP 50 1.040 8.047 31.910 119.762 -99.200 -91.000 TRP6 50 1.020 5.947 30.931 120.209 -99.200 -91.000 HIS 52 0.900 10.446 36.184 120.286 -99.200 -91.000 PHE 67 1.000 2.667 13.710 123.017 -99.200 -91.000 TYR 79 0.840 5.397 11.840 114.989 -99.200 -91.000 TYR 81 0.840 8.527 17.454 115.633 -99.200 -91.000 PHE 82 1.000 11.263 18.200 125.128 -99.200 -91.000 TYR 97 0.840 0.433 22.202 129.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j98B1 LYS 5 HA 0.00 -0.03 0.20 -0.75 4.32 3.74 2j98B1 LYS 5 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 2j98B1 LYS 5 HB3 0.01 -0.02 -0.08 -0.04 1.79 1.65 2j98B1 LYS 5 HG2 0.01 0.01 0.06 -0.04 1.46 1.51 2j98B1 LYS 5 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 2j98B1 LYS 5 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 2j98B1 LYS 5 HD3 0.02 -0.05 0.07 -0.04 1.68 1.68 2j98B1 LYS 5 HE2 0.01 0.01 0.03 -0.04 2.99 3.01 2j98B1 LYS 5 HE3 0.01 0.01 0.02 -0.04 2.99 3.00 2j98B1 PRO 6 HA 0.08 0.04 0.31 -0.51 4.44 4.36 2j98B1 PRO 6 HB2 0.02 0.04 -0.08 -0.04 2.28 2.23 2j98B1 PRO 6 HB3 0.04 -0.03 -0.00 -0.04 2.02 1.98 2j98B1 PRO 6 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 2j98B1 PRO 6 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.99 2j98B1 PRO 6 HD2 0.00 0.13 0.14 -0.04 3.68 3.91 2j98B1 PRO 6 HD3 0.00 0.09 0.13 -0.04 3.65 3.84 2j98B1 GLY 7 H 0.01 0.12 -0.52 -0.55 8.43 7.50 2j98B1 GLY 7 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 2j98B1 GLY 7 HA3 0.01 0.02 0.19 -0.51 4.01 3.72 2j98B1 LYS 8 H -0.02 0.35 -0.26 -0.55 8.42 7.93 2j98B1 LYS 8 HA -0.03 0.07 0.41 -0.75 4.32 4.02 2j98B1 LYS 8 HB2 -0.04 0.05 0.17 -0.04 1.87 2.01 2j98B1 LYS 8 HB3 -0.05 -0.03 0.14 -0.04 1.79 1.81 2j98B1 LYS 8 HG2 -0.01 0.01 0.00 -0.04 1.46 1.43 2j98B1 LYS 8 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2j98B1 LYS 8 HD2 -0.00 -0.00 0.06 -0.04 1.69 1.71 2j98B1 LYS 8 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.66 2j98B1 LYS 8 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2j98B1 LYS 8 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2j98B1 MET 9 H -0.08 0.59 0.15 -0.55 8.47 8.58 2j98B1 MET 9 HA -0.37 0.15 0.52 -0.75 4.52 4.06 2j98B1 MET 9 HB2 -0.37 -0.02 0.09 -0.04 2.15 1.81 2j98B1 MET 9 HB3 -0.61 -0.06 -0.01 -0.04 2.03 1.31 2j98B1 MET 9 HG2 -0.08 0.12 -0.08 -0.04 2.63 2.55 2j98B1 MET 9 HG3 -0.05 -0.00 -0.04 -0.04 2.56 2.42 2j98B1 MET 9 HE3 -0.40 0.02 -0.13 -0.04 2.10 1.55 2j98B1 LYS 10 H -0.60 0.72 0.47 -0.55 8.42 8.45 2j98B1 LYS 10 HA -0.23 0.16 0.88 -0.75 4.32 4.38 2j98B1 LYS 10 HB2 -1.43 -0.04 -0.04 -0.04 1.87 0.33 2j98B1 LYS 10 HB3 -0.35 -0.00 0.01 -0.04 1.79 1.41 2j98B1 LYS 10 HG2 -0.15 0.03 -0.11 -0.04 1.46 1.19 2j98B1 LYS 10 HG3 -0.30 0.14 -0.29 -0.04 1.46 0.97 2j98B1 LYS 10 HD2 -0.21 -0.09 -0.09 -0.04 1.69 1.26 2j98B1 LYS 10 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 2j98B1 LYS 10 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.90 2j98B1 LYS 10 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 2j98B1 VAL 11 H -0.01 0.22 0.20 -0.55 8.24 8.10 2j98B1 VAL 11 HA 0.11 0.40 1.07 -0.75 4.13 4.96 2j98B1 VAL 11 HB 0.10 -0.02 0.08 -0.04 2.12 2.24 2j98B1 VAL 11 HG13 0.12 -0.02 -0.18 -0.04 0.97 0.86 2j98B1 VAL 11 HG23 0.04 0.00 -0.20 -0.04 0.95 0.76 2j98B1 LYS 12 H 0.28 0.62 0.27 -0.55 8.42 9.03 2j98B1 LYS 12 HA 0.18 0.13 0.86 -0.75 4.32 4.74 2j98B1 LYS 12 HB2 0.23 0.02 -0.09 -0.04 1.87 1.99 2j98B1 LYS 12 HB3 0.34 -0.04 0.07 -0.04 1.79 2.11 2j98B1 LYS 12 HG2 0.11 0.06 -0.26 -0.04 1.46 1.33 2j98B1 LYS 12 HG3 0.04 0.02 0.03 -0.04 1.46 1.52 2j98B1 LYS 12 HD2 -0.23 -0.02 -0.02 -0.04 1.69 1.38 2j98B1 LYS 12 HD3 -0.40 -0.05 -0.04 -0.04 1.68 1.15 2j98B1 LYS 12 HE2 -0.14 0.06 0.03 -0.04 2.99 2.91 2j98B1 LYS 12 HE3 -0.13 -0.00 0.02 -0.04 2.99 2.84 2j98B1 ALA 13 H 0.10 0.12 0.12 -0.55 8.40 8.20 2j98B1 ALA 13 HA 0.12 0.20 0.89 -0.75 4.34 4.80 2j98B1 ALA 13 HB3 0.07 -0.01 0.14 -0.04 1.41 1.57 2j98B1 THR 14 H 0.20 0.71 0.40 -0.55 8.28 9.04 2j98B1 THR 14 HA 0.08 0.10 0.69 -0.75 4.39 4.52 2j98B1 THR 14 HB 0.15 0.03 -0.20 -0.04 4.32 4.26 2j98B1 THR 14 HG23 0.09 -0.02 0.14 -0.04 1.22 1.39 2j98B1 LYS 15 H 0.02 0.12 0.20 -0.55 8.42 8.20 2j98B1 LYS 15 HA 0.05 0.28 0.78 -0.75 4.32 4.67 2j98B1 LYS 15 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 2j98B1 LYS 15 HB3 -0.02 -0.06 0.21 -0.04 1.79 1.87 2j98B1 LYS 15 HG2 -0.10 -0.07 -0.33 -0.04 1.46 0.92 2j98B1 LYS 15 HG3 -0.06 0.11 0.07 -0.04 1.46 1.54 2j98B1 LYS 15 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2j98B1 LYS 15 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.54 2j98B1 LYS 15 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2j98B1 LYS 15 HE3 -0.06 0.04 -0.07 -0.04 2.99 2.85 2j98B1 GLY 16 H -0.04 0.49 0.37 -0.55 8.43 8.70 2j98B1 GLY 16 HA2 -0.48 0.21 0.89 -0.51 4.01 4.12 2j98B1 GLY 16 HA3 -0.43 -0.01 0.30 -0.51 4.01 3.36 2j98B1 GLU 17 H -0.54 0.68 0.38 -0.55 8.60 8.56 2j98B1 GLU 17 HA -0.26 0.34 0.93 -0.75 4.29 4.54 2j98B1 GLU 17 HB2 -1.36 -0.07 -0.01 -0.04 2.09 0.61 2j98B1 GLU 17 HB3 -0.45 0.06 0.03 -0.04 1.99 1.58 2j98B1 GLU 17 HG2 -0.12 0.00 -0.06 -0.04 2.34 2.12 2j98B1 GLU 17 HG3 -0.19 0.16 -0.18 -0.04 2.34 2.08 2j98B1 GLY 18 H -0.16 0.64 0.20 -0.55 8.43 8.57 2j98B1 GLY 18 HA2 -0.10 0.03 0.82 -0.51 4.01 4.26 2j98B1 GLY 18 HA3 -0.08 0.27 0.34 -0.51 4.01 4.03 2j98B1 ASP 19 H 0.02 0.20 0.14 -0.55 8.40 8.21 2j98B1 ASP 19 HA 0.05 -0.00 0.50 -0.75 4.63 4.42 2j98B1 ASP 19 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 2j98B1 ASP 19 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 2j98B1 GLY 20 H 0.03 0.12 0.21 -0.55 8.43 8.24 2j98B1 GLY 20 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2j98B1 GLY 20 HA3 0.01 0.11 0.36 -0.51 4.01 3.97 2j98B1 GLY 21 H 0.02 0.08 -0.10 -0.55 8.43 7.88 2j98B1 GLY 21 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 2j98B1 GLY 21 HA3 0.00 0.03 0.46 -0.51 4.01 3.99 2j98B1 ILE 22 H -0.02 0.26 -0.44 -0.55 8.25 7.50 2j98B1 ILE 22 HA -0.02 0.09 0.55 -0.75 4.18 4.04 2j98B1 ILE 22 HB -0.03 0.01 0.02 -0.04 1.89 1.86 2j98B1 ILE 22 HG12 -0.03 0.20 -0.15 -0.04 1.49 1.47 2j98B1 ILE 22 HG13 -0.06 -0.14 -0.29 -0.04 1.21 0.68 2j98B1 ILE 22 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.85 2j98B1 ILE 22 HD13 -0.03 0.03 -0.11 -0.04 0.88 0.73 2j98B1 THR 23 H -0.03 0.21 0.20 -0.55 8.28 8.11 2j98B1 THR 23 HA -0.09 0.24 0.92 -0.75 4.39 4.70 2j98B1 THR 23 HB -0.05 0.07 0.18 -0.04 4.32 4.48 2j98B1 THR 23 HG23 -0.05 0.03 -0.22 -0.04 1.22 0.94 2j98B1 SER 24 H -0.04 0.50 0.32 -0.55 8.46 8.69 2j98B1 SER 24 HA 0.02 0.15 0.65 -0.75 4.49 4.56 2j98B1 SER 24 HB2 0.08 0.03 0.10 -0.04 3.95 4.12 2j98B1 SER 24 HB3 0.03 0.07 -0.09 -0.04 3.93 3.91 2j98B1 GLU 25 H 0.05 0.15 0.20 -0.55 8.60 8.45 2j98B1 GLU 25 HA 0.10 0.17 0.86 -0.75 4.29 4.68 2j98B1 GLU 25 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 2j98B1 GLU 25 HB3 0.05 0.04 -0.01 -0.04 1.99 2.04 2j98B1 GLU 25 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.27 2j98B1 GLU 25 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 2j98B1 GLY 26 H 0.16 0.38 0.28 -0.55 8.43 8.71 2j98B1 GLY 26 HA2 -0.02 0.03 0.69 -0.51 4.01 4.20 2j98B1 GLY 26 HA3 -0.20 0.14 0.38 -0.51 4.01 3.81 2j98B1 ASN 27 H -0.15 0.60 0.37 -0.55 8.53 8.81 2j98B1 ASN 27 HA 0.15 0.18 1.00 -0.75 4.76 5.34 2j98B1 ASN 27 HB2 0.04 -0.01 0.10 -0.04 2.88 2.98 2j98B1 ASN 27 HB3 0.10 0.05 -0.15 -0.04 2.79 2.75 2j98B1 ASN 27 HD21 0.07 0.01 -0.09 -0.04 7.03 6.98 2j98B1 ASN 27 HD22 0.08 0.02 -0.07 -0.04 7.74 7.72 2j98B1 ALA 28 H 0.27 0.65 0.31 -0.55 8.40 9.08 2j98B1 ALA 28 HA 0.20 0.25 1.09 -0.75 4.34 5.12 2j98B1 ALA 28 HB3 0.14 -0.01 0.07 -0.04 1.41 1.57 2j98B1 LEU 29 H 0.05 0.61 0.30 -0.55 8.37 8.78 2j98B1 LEU 29 HA -0.06 0.35 1.01 -0.75 4.35 4.89 2j98B1 LEU 29 HB2 -0.02 -0.13 0.13 -0.04 1.64 1.58 2j98B1 LEU 29 HB3 -0.23 0.06 0.05 -0.04 1.64 1.48 2j98B1 LEU 29 HG 0.01 -0.01 -0.16 -0.04 1.64 1.43 2j98B1 LEU 29 HD13 0.02 0.00 -0.09 -0.04 0.93 0.81 2j98B1 LEU 29 HD23 -0.05 0.03 -0.21 -0.04 0.89 0.61 2j98B1 TYR 30 H -0.31 0.70 0.39 -0.55 8.29 8.53 2j98B1 TYR 30 HA -0.40 0.11 0.97 -0.75 4.56 4.49 2j98B1 TYR 30 HB2 0.01 0.04 -0.31 -0.04 3.06 2.77 2j98B1 TYR 30 HB3 -0.22 -0.04 -0.45 -0.04 2.98 2.23 2j98B1 TYR 30 HD2 0.19 0.03 -0.36 -0.04 7.15 6.96 2j98B1 TYR 30 HE2 0.13 0.00 -0.39 -0.04 6.85 6.54 2j98B1 ASN 31 H -0.04 0.55 0.29 -0.55 8.53 8.79 2j98B1 ASN 31 HA -0.29 0.28 0.81 -0.75 4.76 4.80 2j98B1 ASN 31 HB2 -0.69 0.07 -0.24 -0.04 2.88 1.98 2j98B1 ASN 31 HB3 -0.39 -0.05 0.04 -0.04 2.79 2.35 2j98B1 ASN 31 HD21 -0.04 0.75 -0.06 -0.04 7.03 7.63 2j98B1 ASN 31 HD22 -0.15 0.09 -0.36 -0.04 7.74 7.27 2j98B1 ASN 32 H -0.02 0.32 0.04 -0.55 8.53 8.31 2j98B1 ASN 32 HA 0.20 0.25 0.70 -0.75 4.76 5.16 2j98B1 ASN 32 HB2 0.06 0.06 0.17 -0.04 2.88 3.13 2j98B1 ASN 32 HB3 0.10 -0.13 0.01 -0.04 2.79 2.73 2j98B1 ASN 32 HD21 0.37 0.03 -0.16 -0.04 7.03 7.22 2j98B1 ASN 32 HD22 0.26 0.01 -0.33 -0.04 7.74 7.64 2j98B1 GLU 33 H 0.17 0.36 -0.23 -0.55 8.60 8.35 2j98B1 GLU 33 HA 0.06 0.06 0.62 -0.75 4.29 4.27 2j98B1 GLU 33 HB2 0.21 0.05 0.14 -0.04 2.09 2.45 2j98B1 GLU 33 HB3 0.11 0.02 0.02 -0.04 1.99 2.10 2j98B1 GLU 33 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.28 2j98B1 GLU 33 HG3 0.04 -0.00 -0.16 -0.04 2.34 2.18 2j98B1 GLY 34 H 0.06 0.28 0.13 -0.55 8.43 8.35 2j98B1 GLY 34 HA2 0.05 0.03 0.30 -0.51 4.01 3.88 2j98B1 GLY 34 HA3 0.05 0.05 0.21 -0.51 4.01 3.82 2j98B1 GLY 35 H 0.07 0.12 -0.19 -0.55 8.43 7.89 2j98B1 GLY 35 HA2 0.06 -0.01 0.23 -0.51 4.01 3.78 2j98B1 GLY 35 HA3 0.05 0.09 0.22 -0.51 4.01 3.86 2j98B1 ARG 36 H 0.12 0.24 -0.44 -0.55 8.46 7.83 2j98B1 ARG 36 HA 0.11 0.05 0.63 -0.75 4.34 4.37 2j98B1 ARG 36 HB2 0.03 0.07 -0.10 -0.04 1.90 1.85 2j98B1 ARG 36 HB3 0.09 0.10 -0.03 -0.04 1.80 1.92 2j98B1 ARG 36 HG2 -0.09 -0.01 -0.07 -0.04 1.67 1.45 2j98B1 ARG 36 HG3 0.06 0.05 -0.34 -0.04 1.67 1.39 2j98B1 ARG 36 HD2 -0.57 0.03 0.02 -0.04 3.22 2.67 2j98B1 ARG 36 HD3 -0.01 -0.02 0.15 -0.04 3.22 3.31 2j98B1 ALA 37 H 0.27 0.14 0.07 -0.55 8.40 8.33 2j98B1 ALA 37 HA 0.44 0.09 0.46 -0.75 4.34 4.57 2j98B1 ALA 37 HB3 0.27 0.02 0.00 -0.04 1.41 1.66 2j98B1 PHE 38 H 0.49 0.67 0.38 -0.55 8.34 9.33 2j98B1 PHE 38 HA 0.25 0.08 0.58 -0.75 4.62 4.77 2j98B1 PHE 38 HB2 0.19 0.07 0.10 -0.04 3.15 3.48 2j98B1 PHE 38 HB3 0.20 -0.03 0.29 -0.04 3.06 3.48 2j98B1 PHE 38 HD2 0.22 0.07 -0.33 -0.04 7.28 7.20 2j98B1 PHE 38 HE2 0.06 0.02 -0.01 -0.04 7.38 7.41 2j98B1 PHE 38 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2j98B1 MET 39 H -0.28 0.18 0.13 -0.55 8.47 7.95 2j98B1 MET 39 HA -0.35 0.07 0.62 -0.75 4.52 4.10 2j98B1 MET 39 HB2 -2.37 0.00 0.05 -0.04 2.15 -0.21 2j98B1 MET 39 HB3 -0.61 -0.01 0.07 -0.04 2.03 1.44 2j98B1 MET 39 HG2 -0.27 -0.02 -0.24 -0.04 2.63 2.06 2j98B1 MET 39 HG3 -0.75 0.03 0.00 -0.04 2.56 1.80 2j98B1 MET 39 HE3 -0.06 0.02 -0.27 -0.04 2.10 1.75 2j98B1 TYR 40 H 0.05 0.70 0.52 -0.55 8.29 9.01 2j98B1 TYR 40 HA 0.15 0.17 1.00 -0.75 4.56 5.13 2j98B1 TYR 40 HB2 0.02 0.06 0.03 -0.04 3.06 3.13 2j98B1 TYR 40 HB3 0.10 -0.05 -0.05 -0.04 2.98 2.94 2j98B1 TYR 40 HD2 0.03 0.04 -0.34 -0.04 7.15 6.83 2j98B1 TYR 40 HE2 -0.60 0.03 -0.04 -0.04 6.85 6.20 2j98B1 ALA 41 H 0.08 0.42 0.38 -0.55 8.40 8.74 2j98B1 ALA 41 HA 0.14 0.21 0.80 -0.75 4.34 4.73 2j98B1 ALA 41 HB3 0.01 0.01 -0.12 -0.04 1.41 1.26 2j98B1 TYR 42 H 0.18 0.73 0.31 -0.55 8.29 8.97 2j98B1 TYR 42 HA 0.03 0.24 0.98 -0.75 4.56 5.06 2j98B1 TYR 42 HB2 -0.03 -0.02 -0.16 -0.04 3.06 2.82 2j98B1 TYR 42 HB3 0.00 0.01 0.03 -0.04 2.98 2.98 2j98B1 TYR 42 HD2 -0.16 -0.01 -0.28 -0.04 7.15 6.65 2j98B1 TYR 42 HE2 -0.07 0.02 -0.32 -0.04 6.85 6.44 2j98B1 VAL 43 H -0.27 0.72 0.33 -0.55 8.24 8.48 2j98B1 VAL 43 HA 0.03 0.40 1.16 -0.75 4.13 4.98 2j98B1 VAL 43 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 2j98B1 VAL 43 HG13 0.23 0.01 -0.16 -0.04 0.97 1.01 2j98B1 VAL 43 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.78 2j98B1 THR 44 H 0.08 0.62 0.35 -0.55 8.28 8.79 2j98B1 THR 44 HA -0.07 0.13 0.77 -0.75 4.39 4.46 2j98B1 THR 44 HB -0.35 0.06 -0.25 -0.04 4.32 3.74 2j98B1 THR 44 HG23 0.18 0.02 -0.15 -0.04 1.22 1.24 2j98B1 THR 45 H 0.03 0.22 0.24 -0.55 8.28 8.22 2j98B1 THR 45 HA 0.09 0.14 0.71 -0.75 4.39 4.59 2j98B1 THR 45 HB 0.04 -0.02 0.16 -0.04 4.32 4.45 2j98B1 THR 45 HG23 0.04 0.01 -0.02 -0.04 1.22 1.22 2j98B1 LYS 46 H 0.08 -0.00 -0.22 -0.55 8.42 7.73 2j98B1 LYS 46 HA -0.04 0.27 0.68 -0.75 4.32 4.47 2j98B1 LYS 46 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.74 2j98B1 LYS 46 HB3 -0.04 0.15 -0.02 -0.04 1.79 1.84 2j98B1 LYS 46 HG2 0.02 0.03 -0.17 -0.04 1.46 1.29 2j98B1 LYS 46 HG3 0.02 -0.11 0.05 -0.04 1.46 1.38 2j98B1 LYS 46 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2j98B1 LYS 46 HD3 0.01 -0.04 0.07 -0.04 1.68 1.68 2j98B1 LYS 46 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2j98B1 LYS 46 HE3 -0.02 0.06 -0.06 -0.04 2.99 2.92 2j98B1 PRO 47 HA -0.62 0.09 0.48 -0.51 4.44 3.89 2j98B1 PRO 47 HB2 -0.16 0.02 0.03 -0.04 2.28 2.13 2j98B1 PRO 47 HB3 -0.52 0.05 0.05 -0.04 2.02 1.56 2j98B1 PRO 47 HG2 -0.09 0.02 -0.00 -0.04 2.03 1.92 2j98B1 PRO 47 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 2j98B1 PRO 47 HD2 -0.10 0.08 0.16 -0.04 3.68 3.77 2j98B1 PRO 47 HD3 -0.12 0.24 0.25 -0.04 3.65 3.97 2j98B1 GLY 48 H 0.03 0.16 0.11 -0.55 8.43 8.18 2j98B1 GLY 48 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 2j98B1 GLY 48 HA3 -0.01 0.09 0.20 -0.51 4.01 3.78 2j98B1 MET 49 H 0.12 0.08 -0.38 -0.55 8.47 7.74 2j98B1 MET 49 HA -0.15 0.08 0.32 -0.75 4.52 4.01 2j98B1 MET 49 HB2 -1.07 0.02 -0.12 -0.04 2.15 0.95 2j98B1 MET 49 HB3 -0.43 -0.03 -0.10 -0.04 2.03 1.43 2j98B1 MET 49 HG2 -0.08 0.14 -0.34 -0.04 2.63 2.31 2j98B1 MET 49 HG3 -0.05 -0.04 -0.22 -0.04 2.56 2.21 2j98B1 MET 49 HE3 -0.05 -0.01 -0.52 -0.04 2.10 1.47 2j98B1 LYS 50 H -0.22 0.60 0.45 -0.55 8.42 8.69 2j98B1 LYS 50 HA 0.05 0.25 0.96 -0.75 4.32 4.82 2j98B1 LYS 50 HB2 0.12 0.00 0.10 -0.04 1.87 2.06 2j98B1 LYS 50 HB3 0.16 -0.04 0.05 -0.04 1.79 1.92 2j98B1 LYS 50 HG2 0.02 0.13 -0.38 -0.04 1.46 1.20 2j98B1 LYS 50 HG3 0.06 -0.18 0.02 -0.04 1.46 1.32 2j98B1 LYS 50 HD2 0.08 -0.04 0.02 -0.04 1.69 1.70 2j98B1 LYS 50 HD3 0.08 0.15 -0.01 -0.04 1.68 1.86 2j98B1 LYS 50 HE2 0.05 -0.09 0.00 -0.04 2.99 2.91 2j98B1 LYS 50 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 2j98B1 TYR 51 H -0.35 0.40 0.40 -0.55 8.29 8.18 2j98B1 TYR 51 HA -0.09 0.25 0.73 -0.75 4.56 4.70 2j98B1 TYR 51 HB2 -0.05 0.04 -0.09 -0.04 3.06 2.93 2j98B1 TYR 51 HB3 -0.04 0.06 -0.27 -0.04 2.98 2.70 2j98B1 TYR 51 HD2 -0.04 -0.02 -0.37 -0.04 7.15 6.68 2j98B1 TYR 51 HE2 -0.03 -0.01 -0.19 -0.04 6.85 6.57 2j98B1 VAL 52 H 0.07 0.63 0.28 -0.55 8.24 8.68 2j98B1 VAL 52 HA -0.18 0.15 0.79 -0.75 4.13 4.14 2j98B1 VAL 52 HB -0.10 -0.03 0.02 -0.04 2.12 1.98 2j98B1 VAL 52 HG13 0.01 0.05 -0.21 -0.04 0.97 0.78 2j98B1 VAL 52 HG23 -0.64 0.01 -0.20 -0.04 0.95 0.07 2j98B1 LYS 53 H 0.03 0.21 0.08 -0.55 8.42 8.19 2j98B1 LYS 53 HA 0.10 0.16 0.84 -0.75 4.32 4.67 2j98B1 LYS 53 HB2 0.03 0.00 0.13 -0.04 1.87 2.00 2j98B1 LYS 53 HB3 0.03 0.00 -0.04 -0.04 1.79 1.74 2j98B1 LYS 53 HG2 0.12 0.01 -0.10 -0.04 1.46 1.45 2j98B1 LYS 53 HG3 0.21 -0.03 -0.09 -0.04 1.46 1.51 2j98B1 LYS 53 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 2j98B1 LYS 53 HD3 0.07 0.00 -0.07 -0.04 1.68 1.64 2j98B1 LYS 53 HE2 0.12 0.00 -0.07 -0.04 2.99 3.00 2j98B1 LYS 53 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 2j98B1 TRP 54 H 0.17 0.89 0.35 -0.55 7.97 8.83 2j98B1 TRP 54 HA -0.14 0.11 0.81 -0.75 4.62 4.64 2j98B1 TRP 54 HB2 -0.09 -0.01 -0.07 -0.04 3.23 3.01 2j98B1 TRP 54 HB3 -0.13 0.02 0.16 -0.04 3.23 3.24 2j98B1 TRP 54 HD1 -0.35 -0.04 -0.08 -0.04 7.22 6.72 2j98B1 TRP 54 HE1 -0.01 0.56 -0.08 -0.04 10.20 10.63 2j98B1 TRP 54 HE3 -0.11 0.03 -0.04 -0.04 7.59 7.43 2j98B1 TRP 54 HZ2 -0.48 -0.08 -0.29 -0.04 7.44 6.55 2j98B1 TRP 54 HZ3 -0.11 0.02 -0.05 -0.04 7.13 6.94 2j98B1 TRP 54 HH2 -0.79 0.00 -0.18 -0.04 7.19 6.19 2j98B1 GLU 55 H -0.79 0.17 0.15 -0.55 8.60 7.58 2j98B1 GLU 55 HA -0.32 0.03 0.43 -0.75 4.29 3.69 2j98B1 GLU 55 HB2 -0.30 0.01 0.03 -0.04 2.09 1.79 2j98B1 GLU 55 HB3 -0.53 -0.01 0.11 -0.04 1.99 1.51 2j98B1 GLU 55 HG2 -0.24 -0.00 -0.37 -0.04 2.34 1.69 2j98B1 GLU 55 HG3 -0.17 0.01 -0.08 -0.04 2.34 2.06 2j98B1 HIS 56 H -0.19 0.43 0.17 -0.55 8.41 8.26 2j98B1 HIS 56 HA -0.18 0.14 0.51 -0.75 4.63 4.35 2j98B1 HIS 56 HB2 -0.04 0.08 0.14 -0.04 3.26 3.39 2j98B1 HIS 56 HB3 -0.04 -0.11 0.20 -0.04 3.20 3.21 2j98B1 HIS 56 HD2 0.03 -0.14 0.13 -0.04 6.97 6.95 2j98B1 HIS 56 HE1 0.19 -0.04 -0.03 -0.04 7.75 7.82 2j98B1 ASP 57 H 0.03 0.17 0.13 -0.55 8.40 8.18 2j98B1 ASP 57 HA -0.03 0.12 0.51 -0.75 4.63 4.47 2j98B1 ASP 57 HB2 0.00 -0.01 0.10 -0.04 2.71 2.75 2j98B1 ASP 57 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 2j98B1 SER 58 H 0.03 0.03 -0.11 -0.55 8.46 7.86 2j98B1 SER 58 HA 0.00 0.07 0.41 -0.75 4.49 4.23 2j98B1 SER 58 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 2j98B1 SER 58 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2j98B1 GLY 59 H 0.05 0.06 -0.46 -0.55 8.43 7.54 2j98B1 GLY 59 HA2 -0.01 0.06 0.16 -0.51 4.01 3.70 2j98B1 GLY 59 HA3 0.01 0.18 0.80 -0.51 4.01 4.48 2j98B1 VAL 60 H -0.01 0.13 0.13 -0.55 8.24 7.94 2j98B1 VAL 60 HA -0.07 0.15 0.54 -0.75 4.13 3.99 2j98B1 VAL 60 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 2j98B1 VAL 60 HG13 -0.02 0.00 -0.33 -0.04 0.97 0.58 2j98B1 VAL 60 HG23 -0.06 -0.01 -0.05 -0.04 0.95 0.79 2j98B1 VAL 61 H 0.02 0.72 0.38 -0.55 8.24 8.81 2j98B1 VAL 61 HA 0.05 0.15 0.89 -0.75 4.13 4.47 2j98B1 VAL 61 HB 0.20 0.04 0.14 -0.04 2.12 2.47 2j98B1 VAL 61 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 2j98B1 VAL 61 HG23 0.18 0.02 -0.13 -0.04 0.95 0.98 2j98B1 THR 62 H 0.01 0.18 0.10 -0.55 8.28 8.02 2j98B1 THR 62 HA 0.07 0.28 1.34 -0.75 4.39 5.32 2j98B1 THR 62 HB 0.02 -0.01 -0.04 -0.04 4.32 4.25 2j98B1 THR 62 HG23 -0.10 -0.00 -0.01 -0.04 1.22 1.07 2j98B1 VAL 63 H 0.09 0.73 0.32 -0.55 8.24 8.82 2j98B1 VAL 63 HA 0.02 0.08 0.65 -0.75 4.13 4.13 2j98B1 VAL 63 HB -0.01 -0.02 0.15 -0.04 2.12 2.20 2j98B1 VAL 63 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.78 2j98B1 VAL 63 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2j98B1 GLU 64 H 0.03 0.13 0.23 -0.55 8.60 8.44 2j98B1 GLU 64 HA 0.09 0.22 0.80 -0.75 4.29 4.64 2j98B1 GLU 64 HB2 0.03 -0.07 0.16 -0.04 2.09 2.16 2j98B1 GLU 64 HB3 0.05 0.10 0.08 -0.04 1.99 2.19 2j98B1 GLU 64 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 2j98B1 GLU 64 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2j98B1 LEU 65 H 0.08 0.74 0.29 -0.55 8.37 8.94 2j98B1 LEU 65 HA 0.13 0.12 0.83 -0.75 4.35 4.67 2j98B1 LEU 65 HB2 0.07 0.02 -0.21 -0.04 1.64 1.48 2j98B1 LEU 65 HB3 0.24 0.10 -0.18 -0.04 1.64 1.75 2j98B1 LEU 65 HG -0.04 -0.02 -0.41 -0.04 1.64 1.12 2j98B1 LEU 65 HD13 -0.35 -0.03 -0.36 -0.04 0.93 0.14 2j98B1 LEU 65 HD23 0.06 0.01 -0.38 -0.04 0.89 0.54 2j98B1 GLU 66 H 0.19 0.69 0.15 -0.55 8.60 9.08 2j98B1 GLU 66 HA 0.12 0.02 0.61 -0.75 4.29 4.29 2j98B1 GLU 66 HB2 0.21 -0.06 0.03 -0.04 2.09 2.23 2j98B1 GLU 66 HB3 0.14 0.05 0.08 -0.04 1.99 2.22 2j98B1 GLU 66 HG2 0.10 -0.10 -0.03 -0.04 2.34 2.28 2j98B1 GLU 66 HG3 0.17 0.16 -0.31 -0.04 2.34 2.32 2j98B1 PRO 67 HA 0.12 0.09 0.52 -0.51 4.44 4.66 2j98B1 PRO 67 HB2 0.06 -0.00 0.05 -0.04 2.28 2.35 2j98B1 PRO 67 HB3 0.06 0.02 0.12 -0.04 2.02 2.17 2j98B1 PRO 67 HG2 0.06 -0.01 0.10 -0.04 2.03 2.14 2j98B1 PRO 67 HG3 0.07 0.04 0.10 -0.04 2.03 2.21 2j98B1 PRO 67 HD2 0.08 0.05 0.21 -0.04 3.68 3.98 2j98B1 PRO 67 HD3 0.09 0.11 0.22 -0.04 3.65 4.03 2j98B1 PRO 68 HA -0.26 0.24 0.52 -0.51 4.44 4.43 2j98B1 PRO 68 HB2 -0.24 0.00 -0.13 -0.04 2.28 1.87 2j98B1 PRO 68 HB3 -2.00 0.02 -0.10 -0.04 2.02 -0.10 2j98B1 PRO 68 HG2 -0.00 0.00 0.04 -0.04 2.03 2.03 2j98B1 PRO 68 HG3 -0.24 -0.10 0.05 -0.04 2.03 1.71 2j98B1 PRO 68 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 2j98B1 PRO 68 HD3 0.09 0.21 0.19 -0.04 3.65 4.10 2j98B1 ALA 69 H -0.10 0.58 0.38 -0.55 8.40 8.72 2j98B1 ALA 69 HA -0.00 0.12 0.84 -0.75 4.34 4.54 2j98B1 ALA 69 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2j98B1 ARG 70 H -0.05 0.13 0.14 -0.55 8.46 8.12 2j98B1 ARG 70 HA -0.32 0.32 0.87 -0.75 4.34 4.46 2j98B1 ARG 70 HB2 -0.12 -0.05 0.14 -0.04 1.90 1.83 2j98B1 ARG 70 HB3 -0.24 0.01 0.02 -0.04 1.80 1.55 2j98B1 ARG 70 HG2 -0.85 0.06 -0.06 -0.04 1.67 0.78 2j98B1 ARG 70 HG3 -0.34 -0.05 -0.16 -0.04 1.67 1.08 2j98B1 ARG 70 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 2j98B1 ARG 70 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 2j98B1 PHE 71 H -0.30 0.65 0.39 -0.55 8.34 8.52 2j98B1 PHE 71 HA -0.09 0.11 0.60 -0.75 4.62 4.49 2j98B1 PHE 71 HB2 -0.06 -0.02 0.10 -0.04 3.15 3.14 2j98B1 PHE 71 HB3 -0.08 0.05 -0.20 -0.04 3.06 2.79 2j98B1 PHE 71 HD2 -0.09 0.12 -0.24 -0.04 7.28 7.03 2j98B1 PHE 71 HE2 -0.05 0.03 -0.35 -0.04 7.38 6.96 2j98B1 PHE 71 HZ -0.04 -0.02 -0.17 -0.04 7.32 7.06 2j98B1 VAL 72 H 0.11 0.18 0.17 -0.55 8.24 8.15 2j98B1 VAL 72 HA -0.18 0.27 0.73 -0.75 4.13 4.19 2j98B1 VAL 72 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 2j98B1 VAL 72 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 2j98B1 VAL 72 HG23 -0.04 -0.01 -0.08 -0.04 0.95 0.78 2j98B1 ILE 73 H -0.16 0.73 0.42 -0.55 8.25 8.69 2j98B1 ILE 73 HA 0.01 0.17 0.84 -0.75 4.18 4.46 2j98B1 ILE 73 HB -0.01 0.02 0.09 -0.04 1.89 1.95 2j98B1 ILE 73 HG12 -0.16 0.05 -0.09 -0.04 1.49 1.25 2j98B1 ILE 73 HG13 -0.07 -0.08 -0.32 -0.04 1.21 0.70 2j98B1 ILE 73 HG23 -0.07 0.00 -0.18 -0.04 0.93 0.64 2j98B1 ILE 73 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.69 2j98B1 ASP 74 H -0.01 0.10 0.13 -0.55 8.40 8.07 2j98B1 ASP 74 HA -0.02 0.08 0.69 -0.75 4.63 4.63 2j98B1 ASP 74 HB2 -0.01 0.00 0.08 -0.04 2.71 2.74 2j98B1 ASP 74 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.69 2j98B1 THR 75 H -0.02 0.27 0.07 -0.55 8.28 8.06 2j98B1 THR 75 HA -0.01 0.21 0.75 -0.75 4.39 4.58 2j98B1 THR 75 HB -0.02 0.00 0.14 -0.04 4.32 4.40 2j98B1 THR 75 HG23 -0.03 0.03 -0.23 -0.04 1.22 0.94 2j98B1 PRO 76 HA -0.01 0.10 0.43 -0.51 4.44 4.45 2j98B1 PRO 76 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 2j98B1 PRO 76 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 2j98B1 PRO 76 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 2j98B1 PRO 76 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2j98B1 PRO 76 HD2 -0.01 0.11 0.18 -0.04 3.68 3.91 2j98B1 PRO 76 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 2j98B1 THR 77 H -0.01 0.05 -0.45 -0.55 8.28 7.32 2j98B1 THR 77 HA -0.01 0.23 0.92 -0.75 4.39 4.78 2j98B1 THR 77 HB -0.01 0.01 0.14 -0.04 4.32 4.41 2j98B1 THR 77 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 2j98B1 GLY 78 H -0.02 0.25 -0.10 -0.55 8.43 8.02 2j98B1 GLY 78 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 2j98B1 GLY 78 HA3 -0.02 0.23 0.87 -0.51 4.01 4.58 2j98B1 PRO 79 HA -0.04 0.31 0.71 -0.51 4.44 4.91 2j98B1 PRO 79 HB2 -0.04 0.00 -0.06 -0.04 2.28 2.14 2j98B1 PRO 79 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 2j98B1 PRO 79 HG2 -0.03 0.03 0.09 -0.04 2.03 2.08 2j98B1 PRO 79 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2j98B1 PRO 79 HD2 -0.02 0.13 0.26 -0.04 3.68 4.01 2j98B1 PRO 79 HD3 -0.02 0.10 0.17 -0.04 3.65 3.86 2j98B1 GLN 80 H -0.08 0.58 0.40 -0.55 8.47 8.83 2j98B1 GLN 80 HA -0.07 0.13 0.57 -0.75 4.36 4.23 2j98B1 GLN 80 HB2 -0.07 -0.01 0.13 -0.04 2.15 2.16 2j98B1 GLN 80 HB3 -0.05 0.05 -0.09 -0.04 2.02 1.88 2j98B1 GLN 80 HG2 -0.07 -0.01 -0.13 -0.04 2.40 2.15 2j98B1 GLN 80 HG3 -0.13 -0.07 -0.34 -0.04 2.39 1.81 2j98B1 GLN 80 HE21 -0.05 -0.08 0.02 -0.04 6.97 6.82 2j98B1 GLN 80 HE22 -0.10 0.15 -0.03 -0.04 7.69 7.67 2j98B1 ILE 81 H -0.12 0.15 0.16 -0.55 8.25 7.89 2j98B1 ILE 81 HA -0.29 0.29 0.84 -0.75 4.18 4.26 2j98B1 ILE 81 HB -0.17 -0.02 0.13 -0.04 1.89 1.79 2j98B1 ILE 81 HG12 -0.11 -0.03 -0.05 -0.04 1.49 1.26 2j98B1 ILE 81 HG13 -0.13 -0.00 -0.04 -0.04 1.21 1.00 2j98B1 ILE 81 HG23 -0.40 -0.00 -0.06 -0.04 0.93 0.42 2j98B1 ILE 81 HD13 -0.12 -0.00 -0.24 -0.04 0.88 0.47 2j98B1 LYS 82 H -0.68 0.71 0.42 -0.55 8.42 8.32 2j98B1 LYS 82 HA -0.19 0.19 0.75 -0.75 4.32 4.31 2j98B1 LYS 82 HB2 -1.25 -0.02 -0.07 -0.04 1.87 0.49 2j98B1 LYS 82 HB3 -0.23 0.01 0.02 -0.04 1.79 1.55 2j98B1 LYS 82 HG2 -0.15 0.05 -0.09 -0.04 1.46 1.22 2j98B1 LYS 82 HG3 -0.32 -0.03 -0.45 -0.04 1.46 0.62 2j98B1 LYS 82 HD2 -0.10 -0.01 -0.15 -0.04 1.69 1.39 2j98B1 LYS 82 HD3 -0.15 -0.00 -0.15 -0.04 1.68 1.34 2j98B1 LYS 82 HE2 -0.01 -0.01 -0.21 -0.04 2.99 2.72 2j98B1 LYS 82 HE3 -0.04 -0.03 -0.18 -0.04 2.99 2.70 2j98B1 TYR 83 H 0.14 0.75 0.33 -0.55 8.29 8.96 2j98B1 TYR 83 HA -0.05 0.24 0.97 -0.75 4.56 4.95 2j98B1 TYR 83 HB2 0.09 0.04 -0.01 -0.04 3.06 3.13 2j98B1 TYR 83 HB3 -0.39 -0.03 -0.13 -0.04 2.98 2.39 2j98B1 TYR 83 HD2 -0.10 0.02 -0.36 -0.04 7.15 6.67 2j98B1 TYR 83 HE2 -0.03 0.08 -0.11 -0.04 6.85 6.74 2j98B1 LEU 84 H 0.03 0.84 0.33 -0.55 8.37 9.03 2j98B1 LEU 84 HA 0.06 0.19 0.93 -0.75 4.35 4.78 2j98B1 LEU 84 HB2 -0.27 -0.01 -0.08 -0.04 1.64 1.24 2j98B1 LEU 84 HB3 -0.13 0.04 0.13 -0.04 1.64 1.64 2j98B1 LEU 84 HG -0.72 -0.06 -0.33 -0.04 1.64 0.48 2j98B1 LEU 84 HD13 -0.33 0.01 -0.15 -0.04 0.93 0.42 2j98B1 LEU 84 HD23 -0.53 -0.00 -0.12 -0.04 0.89 0.20 2j98B1 TYR 85 H 0.20 0.79 0.29 -0.55 8.29 9.01 2j98B1 TYR 85 HA 0.03 0.21 0.88 -0.75 4.56 4.93 2j98B1 TYR 85 HB2 0.17 -0.10 0.15 -0.04 3.06 3.25 2j98B1 TYR 85 HB3 0.11 0.09 -0.10 -0.04 2.98 3.04 2j98B1 TYR 85 HD2 0.10 0.27 -0.15 -0.04 7.15 7.32 2j98B1 TYR 85 HE2 0.04 0.07 -0.07 -0.04 6.85 6.85 2j98B1 PHE 86 H 0.14 0.21 0.08 -0.55 8.34 8.22 2j98B1 PHE 86 HA 0.10 0.12 0.85 -0.75 4.62 4.93 2j98B1 PHE 86 HB2 0.05 -0.03 0.11 -0.04 3.15 3.24 2j98B1 PHE 86 HB3 0.04 0.13 0.06 -0.04 3.06 3.25 2j98B1 PHE 86 HD2 0.02 0.10 0.04 -0.04 7.28 7.41 2j98B1 PHE 86 HE2 -0.01 0.00 -0.00 -0.04 7.38 7.33 2j98B1 PHE 86 HZ -0.03 0.04 -0.01 -0.04 7.32 7.27 2j98B1 VAL 87 H 0.27 0.55 0.22 -0.55 8.24 8.73 2j98B1 VAL 87 HA 0.12 0.16 0.67 -0.75 4.13 4.33 2j98B1 VAL 87 HB 0.06 0.02 0.06 -0.04 2.12 2.22 2j98B1 VAL 87 HG13 0.03 -0.00 -0.32 -0.04 0.97 0.64 2j98B1 VAL 87 HG23 0.17 0.08 0.03 -0.04 0.95 1.19 2j98B1 LYS 88 H 0.08 0.56 0.21 -0.55 8.42 8.71 2j98B1 LYS 88 HA 0.07 -0.00 0.37 -0.75 4.32 4.00 2j98B1 LYS 88 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 2j98B1 LYS 88 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 2j98B1 LYS 88 HG2 0.07 -0.01 -0.15 -0.04 1.46 1.33 2j98B1 LYS 88 HG3 0.07 0.06 -0.45 -0.04 1.46 1.09 2j98B1 LYS 88 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.60 2j98B1 LYS 88 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 2j98B1 LYS 88 HE2 0.06 0.06 -0.09 -0.04 2.99 2.97 2j98B1 LYS 88 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 2j98B1 ASN 89 H 0.02 0.12 0.17 -0.55 8.53 8.29 2j98B1 ASN 89 HA -0.00 0.01 0.30 -0.75 4.76 4.31 2j98B1 ASN 89 HB2 0.02 0.18 -0.20 -0.04 2.88 2.84 2j98B1 ASN 89 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 2j98B1 ASN 89 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 2j98B1 ASN 89 HD22 0.01 0.03 -0.08 -0.04 7.74 7.66 2j98B1 LEU 90 H 0.01 0.36 -0.37 -0.55 8.37 7.82 2j98B1 LEU 90 HA -0.00 0.00 0.48 -0.75 4.35 4.07 2j98B1 LEU 90 HB2 0.03 0.21 0.10 -0.04 1.64 1.94 2j98B1 LEU 90 HB3 -0.19 -0.05 0.04 -0.04 1.64 1.40 2j98B1 LEU 90 HG -0.27 -0.11 0.00 -0.04 1.64 1.22 2j98B1 LEU 90 HD13 -0.16 0.01 0.07 -0.04 0.93 0.80 2j98B1 LEU 90 HD23 -0.12 0.04 -0.09 -0.04 0.89 0.68 2j98B1 ASN 91 H -0.13 0.04 0.20 -0.55 8.53 8.09 2j98B1 ASN 91 HA -0.10 0.23 0.44 -0.75 4.76 4.59 2j98B1 ASN 91 HB2 -0.07 -0.07 0.21 -0.04 2.88 2.91 2j98B1 ASN 91 HB3 -0.06 0.15 0.14 -0.04 2.79 2.98 2j98B1 ASN 91 HD21 -0.09 0.03 0.04 -0.04 7.03 6.97 2j98B1 ASN 91 HD22 -0.05 0.09 0.06 -0.04 7.74 7.80 2j98B1 ASN 92 H -0.10 0.18 0.18 -0.55 8.53 8.25 2j98B1 ASN 92 HA -0.17 0.16 0.43 -0.75 4.76 4.43 2j98B1 ASN 92 HB2 -0.07 -0.01 0.16 -0.04 2.88 2.91 2j98B1 ASN 92 HB3 -0.08 0.04 0.04 -0.04 2.79 2.76 2j98B1 ASN 92 HD21 -0.05 0.05 0.02 -0.04 7.03 7.00 2j98B1 ASN 92 HD22 -0.05 -0.00 0.04 -0.04 7.74 7.69 2j98B1 LEU 93 H -0.10 0.09 -0.05 -0.55 8.37 7.76 2j98B1 LEU 93 HA -0.07 0.11 0.41 -0.75 4.35 4.05 2j98B1 LEU 93 HB2 -0.07 0.02 0.11 -0.04 1.64 1.66 2j98B1 LEU 93 HB3 -0.11 -0.02 0.05 -0.04 1.64 1.52 2j98B1 LEU 93 HG -0.06 0.01 -0.12 -0.04 1.64 1.43 2j98B1 LEU 93 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 2j98B1 LEU 93 HD23 -0.05 0.02 -0.00 -0.04 0.89 0.81 2j98B1 ARG 94 H -0.23 0.07 -0.33 -0.55 8.46 7.42 2j98B1 ARG 94 HA -0.27 0.11 0.30 -0.75 4.34 3.72 2j98B1 ARG 94 HB2 -0.53 0.01 0.07 -0.04 1.90 1.41 2j98B1 ARG 94 HB3 -1.46 0.07 0.02 -0.04 1.80 0.38 2j98B1 ARG 94 HG2 -0.56 0.05 -0.03 -0.04 1.67 1.10 2j98B1 ARG 94 HG3 -0.35 -0.12 -0.00 -0.04 1.67 1.16 2j98B1 ARG 94 HD2 -0.44 -0.07 0.05 -0.04 3.22 2.73 2j98B1 ARG 94 HD3 -1.31 0.08 -0.01 -0.04 3.22 1.95 2j98B1 ARG 95 H -0.27 0.50 -0.15 -0.55 8.46 7.99 2j98B1 ARG 95 HA -0.19 0.05 0.50 -0.75 4.34 3.95 2j98B1 ARG 95 HB2 -0.30 0.04 0.12 -0.04 1.90 1.72 2j98B1 ARG 95 HB3 -0.56 -0.03 -0.02 -0.04 1.80 1.15 2j98B1 ARG 95 HG2 -1.51 -0.04 -0.00 -0.04 1.67 0.09 2j98B1 ARG 95 HG3 -0.47 0.13 -0.11 -0.04 1.67 1.18 2j98B1 ARG 95 HD2 -0.31 -0.09 -0.14 -0.04 3.22 2.63 2j98B1 ARG 95 HD3 -0.56 -0.04 -0.04 -0.04 3.22 2.54 2j98B1 GLY 96 H -0.10 0.56 -0.23 -0.55 8.43 8.11 2j98B1 GLY 96 HA2 0.01 0.00 0.34 -0.51 4.01 3.84 2j98B1 GLY 96 HA3 -0.02 0.08 0.29 -0.51 4.01 3.84 2j98B1 ALA 97 H -0.00 0.41 -0.21 -0.55 8.40 8.05 2j98B1 ALA 97 HA 0.06 -0.01 0.32 -0.75 4.34 3.97 2j98B1 ALA 97 HB3 0.10 0.05 0.00 -0.04 1.41 1.52 2j98B1 VAL 98 H 0.16 0.51 -0.18 -0.55 8.24 8.17 2j98B1 VAL 98 HA 0.13 0.01 0.51 -0.75 4.13 4.03 2j98B1 VAL 98 HB 0.44 0.19 0.14 -0.04 2.12 2.84 2j98B1 VAL 98 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2j98B1 VAL 98 HG23 0.32 0.03 -0.05 -0.04 0.95 1.21 2j98B1 LEU 99 H 0.13 0.50 -0.13 -0.55 8.37 8.32 2j98B1 LEU 99 HA -0.01 -0.01 0.26 -0.75 4.35 3.83 2j98B1 LEU 99 HB2 0.05 0.06 0.12 -0.04 1.64 1.82 2j98B1 LEU 99 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 2j98B1 LEU 99 HG 0.23 0.26 0.03 -0.04 1.64 2.11 2j98B1 LEU 99 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2j98B1 LEU 99 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 2j98B1 GLY 100 H 0.06 0.67 -0.12 -0.55 8.43 8.49 2j98B1 GLY 100 HA2 0.01 -0.00 0.39 -0.51 4.01 3.90 2j98B1 GLY 100 HA3 0.04 0.05 0.29 -0.51 4.01 3.88 2j98B1 TYR 101 H 0.16 0.57 -0.16 -0.55 8.29 8.31 2j98B1 TYR 101 HA -0.01 0.02 0.40 -0.75 4.56 4.22 2j98B1 TYR 101 HB2 -0.01 0.02 0.13 -0.04 3.06 3.16 2j98B1 TYR 101 HB3 -0.01 0.09 0.20 -0.04 2.98 3.22 2j98B1 TYR 101 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.01 2j98B1 TYR 101 HE2 -0.02 -0.00 -0.10 -0.04 6.85 6.69 2j98B1 ILE 102 H 0.11 0.64 -0.08 -0.55 8.25 8.37 2j98B1 ILE 102 HA -0.09 -0.01 0.46 -0.75 4.18 3.79 2j98B1 ILE 102 HB -0.13 0.08 0.11 -0.04 1.89 1.92 2j98B1 ILE 102 HG12 -0.05 -0.05 -0.05 -0.04 1.49 1.30 2j98B1 ILE 102 HG13 0.11 0.04 -0.01 -0.04 1.21 1.31 2j98B1 ILE 102 HG23 -0.26 -0.01 -0.17 -0.04 0.93 0.44 2j98B1 ILE 102 HD13 -0.42 -0.02 -0.14 -0.04 0.88 0.25 2j98B1 GLY 103 H -0.04 0.78 -0.04 -0.55 8.43 8.58 2j98B1 GLY 103 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.79 2j98B1 GLY 103 HA3 -0.03 0.01 0.31 -0.51 4.01 3.80 2j98B1 ALA 104 H -0.09 0.43 -0.35 -0.55 8.40 7.84 2j98B1 ALA 104 HA -0.06 0.04 0.56 -0.75 4.34 4.13 2j98B1 ALA 104 HB3 -0.08 -0.02 0.09 -0.04 1.41 1.36 2j98B1 THR 105 H -0.19 0.32 -0.23 -0.55 8.28 7.63 2j98B1 THR 105 HA -0.14 0.11 0.69 -0.75 4.39 4.29 2j98B1 THR 105 HB -0.21 -0.11 -0.00 -0.04 4.32 3.96 2j98B1 THR 105 HG23 -0.70 0.01 -0.02 -0.04 1.22 0.46 2j98B1 VAL 106 H -0.06 0.61 0.06 -0.55 8.24 8.30 2j98B1 VAL 106 HA -0.00 0.15 0.32 -0.75 4.13 3.84 2j98B1 VAL 106 HB 0.09 -0.09 0.11 -0.04 2.12 2.18 2j98B1 VAL 106 HG13 0.12 -0.00 -0.03 -0.04 0.97 1.01 2j98B1 VAL 106 HG23 0.11 0.08 0.03 -0.04 0.95 1.13