============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 1 0.840 4.552 4.902 -23.091 -99.200 -91.000 PHE 2 1.000 1.546 1.376 -15.679 -99.200 -91.000 PHE 21 1.000 -9.085 3.931 9.812 -99.200 -91.000 PHE 30 1.000 0.686 -0.896 8.605 -99.200 -91.000 PHE 47 1.000 -5.705 3.529 3.776 -99.200 -91.000 TYR 52 0.840 -2.842 1.548 -13.303 -99.200 -91.000 PHE 83 1.000 -1.304 8.582 2.135 -99.200 -91.000 PHE 101 1.000 3.015 2.433 -4.117 -99.200 -91.000 PHE 102 1.000 6.487 -2.884 -10.889 -99.200 -91.000 HIS 109 0.900 5.448 -22.025 7.139 -99.200 -91.000 PHE 115 1.000 2.165 -3.233 -0.953 -99.200 -91.000 TYR 120 0.840 15.602 2.606 -10.205 -99.200 -91.000 TYR 123 0.840 15.253 3.511 -1.026 -99.200 -91.000 PHE 124 1.000 12.079 -4.719 -2.564 -99.200 -91.000 PHE 134 1.000 2.944 -0.427 15.566 -99.200 -91.000 PHE 151 1.000 3.843 -3.372 4.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0sA17 TYR 1 HA -0.03 -0.09 0.18 -0.75 4.56 3.87 1j0sA17 TYR 1 HB2 0.05 -0.04 0.14 -0.04 3.06 3.17 1j0sA17 TYR 1 HB3 0.09 0.06 -0.20 -0.04 2.98 2.90 1j0sA17 TYR 1 HD2 0.01 -0.06 0.02 -0.04 7.15 7.08 1j0sA17 TYR 1 HE2 0.01 -0.07 0.03 -0.04 6.85 6.78 1j0sA17 PHE 2 H 0.27 0.24 0.14 -0.55 8.34 8.45 1j0sA17 PHE 2 HA 0.02 0.25 0.96 -0.75 4.62 5.10 1j0sA17 PHE 2 HB2 -0.07 0.18 0.07 -0.04 3.15 3.29 1j0sA17 PHE 2 HB3 -0.14 -0.17 -0.04 -0.04 3.06 2.67 1j0sA17 PHE 2 HD2 -0.22 0.08 -0.09 -0.04 7.28 7.00 1j0sA17 PHE 2 HE2 -0.14 0.03 -0.18 -0.04 7.38 7.05 1j0sA17 PHE 2 HZ -0.10 0.02 -0.06 -0.04 7.32 7.14 1j0sA17 GLY 3 H 0.39 0.18 0.17 -0.55 8.43 8.62 1j0sA17 GLY 3 HA2 0.21 0.19 0.81 -0.51 4.01 4.71 1j0sA17 GLY 3 HA3 0.14 0.04 0.32 -0.51 4.01 4.00 1j0sA17 LYS 4 H 0.20 0.41 0.25 -0.55 8.42 8.72 1j0sA17 LYS 4 HA -0.30 -0.03 0.46 -0.75 4.32 3.69 1j0sA17 LYS 4 HB2 -0.02 0.09 0.23 -0.04 1.87 2.13 1j0sA17 LYS 4 HB3 -0.00 -0.04 0.17 -0.04 1.79 1.87 1j0sA17 LYS 4 HG2 -0.08 -0.04 -0.15 -0.04 1.46 1.15 1j0sA17 LYS 4 HG3 -0.20 -0.01 -0.26 -0.04 1.46 0.95 1j0sA17 LYS 4 HD2 -0.12 0.10 -0.10 -0.04 1.69 1.53 1j0sA17 LYS 4 HD3 -0.17 -0.09 -0.15 -0.04 1.68 1.23 1j0sA17 LYS 4 HE2 -0.73 -0.05 -0.22 -0.04 2.99 1.95 1j0sA17 LYS 4 HE3 -0.94 -0.00 -0.06 -0.04 2.99 1.95 1j0sA17 LEU 5 H -0.14 0.31 0.52 -0.55 8.37 8.51 1j0sA17 LEU 5 HA 0.00 0.07 0.61 -0.75 4.35 4.28 1j0sA17 LEU 5 HB2 0.02 -0.17 -0.28 -0.04 1.64 1.17 1j0sA17 LEU 5 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.55 1j0sA17 LEU 5 HG 0.01 -0.03 -0.03 -0.04 1.64 1.56 1j0sA17 LEU 5 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 1j0sA17 LEU 5 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 1j0sA17 GLU 6 H -0.11 0.56 0.27 -0.55 8.60 8.77 1j0sA17 GLU 6 HA -0.05 0.04 0.40 -0.75 4.29 3.93 1j0sA17 GLU 6 HB2 -0.02 -0.02 -0.03 -0.04 2.09 1.98 1j0sA17 GLU 6 HB3 -0.02 0.21 0.14 -0.04 1.99 2.28 1j0sA17 GLU 6 HG2 -0.02 -0.04 -0.43 -0.04 2.34 1.80 1j0sA17 GLU 6 HG3 -0.02 -0.07 -0.03 -0.04 2.34 2.18 1j0sA17 SER 7 H -0.04 0.20 0.15 -0.55 8.46 8.22 1j0sA17 SER 7 HA -0.05 0.23 1.20 -0.75 4.49 5.11 1j0sA17 SER 7 HB2 -0.07 -0.02 0.02 -0.04 3.95 3.84 1j0sA17 SER 7 HB3 -0.03 -0.00 0.05 -0.04 3.93 3.90 1j0sA17 LYS 8 H -0.01 0.74 0.39 -0.55 8.42 8.99 1j0sA17 LYS 8 HA -0.00 0.13 0.77 -0.75 4.32 4.46 1j0sA17 LYS 8 HB2 0.00 0.00 0.08 -0.04 1.87 1.92 1j0sA17 LYS 8 HB3 -0.00 0.05 -0.16 -0.04 1.79 1.63 1j0sA17 LYS 8 HG2 -0.00 0.00 -0.12 -0.04 1.46 1.30 1j0sA17 LYS 8 HG3 0.01 -0.00 -0.16 -0.04 1.46 1.26 1j0sA17 LYS 8 HD2 0.01 0.01 -0.13 -0.04 1.69 1.54 1j0sA17 LYS 8 HD3 0.00 0.00 -0.09 -0.04 1.68 1.56 1j0sA17 LYS 8 HE2 0.01 0.02 -0.09 -0.04 2.99 2.88 1j0sA17 LYS 8 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.83 1j0sA17 LEU 9 H 0.00 0.18 0.19 -0.55 8.37 8.20 1j0sA17 LEU 9 HA 0.01 0.04 0.71 -0.75 4.35 4.35 1j0sA17 LEU 9 HB2 0.00 0.04 0.23 -0.04 1.64 1.87 1j0sA17 LEU 9 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1j0sA17 LEU 9 HG 0.01 -0.07 -0.02 -0.04 1.64 1.52 1j0sA17 LEU 9 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1j0sA17 LEU 9 HD23 0.00 0.00 -0.18 -0.04 0.89 0.67 1j0sA17 SER 10 H 0.01 0.33 0.27 -0.55 8.46 8.52 1j0sA17 SER 10 HA 0.02 0.10 1.10 -0.75 4.49 4.95 1j0sA17 SER 10 HB2 0.05 -0.03 -0.05 -0.04 3.95 3.88 1j0sA17 SER 10 HB3 0.04 0.07 -0.01 -0.04 3.93 3.99 1j0sA17 VAL 11 H 0.02 0.48 0.11 -0.55 8.24 8.30 1j0sA17 VAL 11 HA -0.04 0.06 0.63 -0.75 4.13 4.02 1j0sA17 VAL 11 HB 0.02 -0.05 0.00 -0.04 2.12 2.05 1j0sA17 VAL 11 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 1j0sA17 VAL 11 HG23 0.00 0.00 -0.13 -0.04 0.95 0.78 1j0sA17 ILE 12 H -0.06 0.14 0.23 -0.55 8.25 8.01 1j0sA17 ILE 12 HA 0.11 0.40 1.12 -0.75 4.18 5.05 1j0sA17 ILE 12 HB -0.06 -0.11 0.24 -0.04 1.89 1.92 1j0sA17 ILE 12 HG12 0.10 0.02 -0.10 -0.04 1.49 1.47 1j0sA17 ILE 12 HG13 -0.00 0.07 -0.17 -0.04 1.21 1.07 1j0sA17 ILE 12 HG23 0.10 0.01 -0.09 -0.04 0.93 0.91 1j0sA17 ILE 12 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 1j0sA17 ARG 13 H 0.16 0.66 0.27 -0.55 8.46 8.99 1j0sA17 ARG 13 HA 0.22 0.36 0.88 -0.75 4.34 5.04 1j0sA17 ARG 13 HB2 0.11 -0.02 -0.05 -0.04 1.90 1.90 1j0sA17 ARG 13 HB3 0.11 -0.04 -0.03 -0.04 1.80 1.80 1j0sA17 ARG 13 HG2 0.09 -0.04 -0.46 -0.04 1.67 1.22 1j0sA17 ARG 13 HG3 0.07 0.01 -0.22 -0.04 1.67 1.49 1j0sA17 ARG 13 HD2 0.10 -0.20 -0.57 -0.04 3.22 2.51 1j0sA17 ARG 13 HD3 0.09 -0.02 -0.42 -0.04 3.22 2.83 1j0sA17 ASN 14 H 0.13 0.10 0.15 -0.55 8.53 8.36 1j0sA17 ASN 14 HA 0.11 0.31 0.97 -0.75 4.76 5.40 1j0sA17 ASN 14 HB2 -0.44 -0.01 0.21 -0.04 2.88 2.59 1j0sA17 ASN 14 HB3 -0.93 0.14 -0.06 -0.04 2.79 1.89 1j0sA17 ASN 14 HD21 -0.49 0.12 -0.04 -0.04 7.03 6.58 1j0sA17 ASN 14 HD22 0.19 0.03 -0.11 -0.04 7.74 7.80 1j0sA17 LEU 15 H -0.17 0.25 0.18 -0.55 8.37 8.08 1j0sA17 LEU 15 HA -0.05 0.15 0.50 -0.75 4.35 4.19 1j0sA17 LEU 15 HB2 -0.14 -0.03 0.04 -0.04 1.64 1.47 1j0sA17 LEU 15 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.55 1j0sA17 LEU 15 HG -0.14 -0.19 -0.20 -0.04 1.64 1.07 1j0sA17 LEU 15 HD13 -0.11 0.01 0.01 -0.04 0.93 0.79 1j0sA17 LEU 15 HD23 -0.25 0.02 0.12 -0.04 0.89 0.74 1j0sA17 ASN 16 H -0.07 0.04 -0.16 -0.55 8.53 7.79 1j0sA17 ASN 16 HA 0.00 0.22 0.58 -0.75 4.76 4.80 1j0sA17 ASN 16 HB2 0.02 -0.05 0.02 -0.04 2.88 2.84 1j0sA17 ASN 16 HB3 0.14 0.02 -0.02 -0.04 2.79 2.89 1j0sA17 ASN 16 HD21 -0.14 -0.07 -0.09 -0.04 7.03 6.69 1j0sA17 ASN 16 HD22 -0.06 0.03 -0.05 -0.04 7.74 7.61 1j0sA17 ASP 17 H 0.02 0.25 -0.79 -0.55 8.40 7.34 1j0sA17 ASP 17 HA 0.06 0.08 0.20 -0.75 4.63 4.21 1j0sA17 ASP 17 HB2 0.03 0.00 -0.29 -0.04 2.71 2.41 1j0sA17 ASP 17 HB3 0.04 0.14 0.15 -0.04 2.70 2.99 1j0sA17 GLN 18 H 0.11 -0.11 -0.32 -0.55 8.47 7.60 1j0sA17 GLN 18 HA 0.12 0.20 0.73 -0.75 4.36 4.66 1j0sA17 GLN 18 HB2 0.28 -0.11 -0.23 -0.04 2.15 2.06 1j0sA17 GLN 18 HB3 0.23 0.01 -0.57 -0.04 2.02 1.65 1j0sA17 GLN 18 HG2 0.11 -0.05 -0.33 -0.04 2.40 2.09 1j0sA17 GLN 18 HG3 0.13 0.19 -0.52 -0.04 2.39 2.15 1j0sA17 GLN 18 HE21 0.10 -0.02 -0.05 -0.04 6.97 6.96 1j0sA17 GLN 18 HE22 0.25 0.02 -0.07 -0.04 7.69 7.86 1j0sA17 VAL 19 H 0.13 0.47 0.27 -0.55 8.24 8.56 1j0sA17 VAL 19 HA 0.16 0.34 0.85 -0.75 4.13 4.72 1j0sA17 VAL 19 HB 0.09 0.00 0.07 -0.04 2.12 2.24 1j0sA17 VAL 19 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.91 1j0sA17 VAL 19 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 1j0sA17 LEU 20 H 0.01 0.57 0.32 -0.55 8.37 8.71 1j0sA17 LEU 20 HA -0.37 0.03 0.31 -0.75 4.35 3.57 1j0sA17 LEU 20 HB2 -0.28 0.05 0.07 -0.04 1.64 1.45 1j0sA17 LEU 20 HB3 -0.31 -0.07 0.07 -0.04 1.64 1.29 1j0sA17 LEU 20 HG 0.10 0.01 -0.19 -0.04 1.64 1.52 1j0sA17 LEU 20 HD13 -1.37 -0.00 -0.37 -0.04 0.93 -0.85 1j0sA17 LEU 20 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1j0sA17 PHE 21 H 0.05 0.65 0.32 -0.55 8.34 8.81 1j0sA17 PHE 21 HA 0.07 0.13 0.85 -0.75 4.62 4.92 1j0sA17 PHE 21 HB2 -0.03 0.06 -0.08 -0.04 3.15 3.06 1j0sA17 PHE 21 HB3 -0.00 -0.02 -0.08 -0.04 3.06 2.92 1j0sA17 PHE 21 HD2 -0.03 0.13 -0.09 -0.04 7.28 7.24 1j0sA17 PHE 21 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.21 1j0sA17 PHE 21 HZ 0.00 -0.05 -0.11 -0.04 7.32 7.12 1j0sA17 ILE 22 H -0.14 0.16 0.14 -0.55 8.25 7.86 1j0sA17 ILE 22 HA -0.09 0.30 0.78 -0.75 4.18 4.42 1j0sA17 ILE 22 HB -0.13 -0.01 0.08 -0.04 1.89 1.78 1j0sA17 ILE 22 HG12 -0.58 -0.03 -0.23 -0.04 1.49 0.60 1j0sA17 ILE 22 HG13 -0.50 -0.02 -0.09 -0.04 1.21 0.56 1j0sA17 ILE 22 HG23 -0.21 -0.04 -0.10 -0.04 0.93 0.55 1j0sA17 ILE 22 HD13 -0.74 -0.02 -0.34 -0.04 0.88 -0.27 1j0sA17 ASP 23 H -0.11 0.18 0.17 -0.55 8.40 8.09 1j0sA17 ASP 23 HA 0.04 0.28 0.83 -0.75 4.63 5.03 1j0sA17 ASP 23 HB2 -0.02 0.18 0.03 -0.04 2.71 2.86 1j0sA17 ASP 23 HB3 -0.05 -0.20 0.04 -0.04 2.70 2.45 1j0sA17 GLN 24 H -0.02 0.21 0.14 -0.55 8.47 8.25 1j0sA17 GLN 24 HA -0.03 0.12 0.38 -0.75 4.36 4.07 1j0sA17 GLN 24 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.20 1j0sA17 GLN 24 HB3 -0.03 0.06 -0.00 -0.04 2.02 2.00 1j0sA17 GLN 24 HG2 -0.02 0.03 0.08 -0.04 2.40 2.45 1j0sA17 GLN 24 HG3 -0.01 0.00 0.07 -0.04 2.39 2.41 1j0sA17 GLN 24 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1j0sA17 GLN 24 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1j0sA17 GLY 25 H -0.07 -0.04 -0.54 -0.55 8.43 7.24 1j0sA17 GLY 25 HA2 -0.07 0.27 0.78 -0.51 4.01 4.47 1j0sA17 GLY 25 HA3 -0.07 0.01 0.28 -0.51 4.01 3.72 1j0sA17 ASN 26 H -0.16 0.50 -0.40 -0.55 8.53 7.92 1j0sA17 ASN 26 HA -0.40 0.03 0.26 -0.75 4.76 3.90 1j0sA17 ASN 26 HB2 -0.61 -0.04 0.12 -0.04 2.88 2.31 1j0sA17 ASN 26 HB3 -0.24 0.02 -0.06 -0.04 2.79 2.46 1j0sA17 ASN 26 HD21 -0.55 -0.08 0.16 -0.04 7.03 6.51 1j0sA17 ASN 26 HD22 -0.07 -0.05 0.03 -0.04 7.74 7.62 1j0sA17 ARG 27 H -0.21 -0.16 -0.48 -0.55 8.46 7.06 1j0sA17 ARG 27 HA -0.22 0.26 0.74 -0.75 4.34 4.37 1j0sA17 ARG 27 HB2 -0.08 -0.18 -0.02 -0.04 1.90 1.59 1j0sA17 ARG 27 HB3 -0.04 0.06 -0.10 -0.04 1.80 1.68 1j0sA17 ARG 27 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.59 1j0sA17 ARG 27 HG3 -0.10 0.26 -0.13 -0.04 1.67 1.66 1j0sA17 ARG 27 HD2 -0.07 0.01 -0.00 -0.04 3.22 3.12 1j0sA17 ARG 27 HD3 -0.05 -0.12 -0.05 -0.04 3.22 2.96 1j0sA17 PRO 28 HA -0.02 0.17 0.46 -0.51 4.44 4.53 1j0sA17 PRO 28 HB2 -0.07 0.02 0.07 -0.04 2.28 2.26 1j0sA17 PRO 28 HB3 0.14 0.03 0.03 -0.04 2.02 2.18 1j0sA17 PRO 28 HG2 0.06 -0.23 0.31 -0.04 2.03 2.12 1j0sA17 PRO 28 HG3 0.17 0.10 0.10 -0.04 2.03 2.36 1j0sA17 PRO 28 HD2 0.03 0.05 0.22 -0.04 3.68 3.93 1j0sA17 PRO 28 HD3 0.13 0.24 0.23 -0.04 3.65 4.21 1j0sA17 LEU 29 H -0.00 0.77 0.39 -0.55 8.37 8.98 1j0sA17 LEU 29 HA 0.05 0.40 0.90 -0.75 4.35 4.95 1j0sA17 LEU 29 HB2 0.02 -0.00 -0.08 -0.04 1.64 1.54 1j0sA17 LEU 29 HB3 0.01 -0.09 -0.07 -0.04 1.64 1.45 1j0sA17 LEU 29 HG -0.01 0.24 -0.19 -0.04 1.64 1.64 1j0sA17 LEU 29 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1j0sA17 LEU 29 HD23 0.02 0.02 -0.50 -0.04 0.89 0.38 1j0sA17 PHE 30 H 0.32 0.40 0.21 -0.55 8.34 8.72 1j0sA17 PHE 30 HA 0.12 0.16 0.43 -0.75 4.62 4.58 1j0sA17 PHE 30 HB2 0.36 -0.05 0.09 -0.04 3.15 3.50 1j0sA17 PHE 30 HB3 0.21 -0.07 -0.22 -0.04 3.06 2.94 1j0sA17 PHE 30 HD2 0.21 0.21 -0.17 -0.04 7.28 7.48 1j0sA17 PHE 30 HE2 0.15 0.06 -0.26 -0.04 7.38 7.29 1j0sA17 PHE 30 HZ -0.18 0.02 -0.16 -0.04 7.32 6.95 1j0sA17 GLU 31 H 0.17 0.69 0.13 -0.55 8.60 9.04 1j0sA17 GLU 31 HA 0.01 0.12 0.81 -0.75 4.29 4.48 1j0sA17 GLU 31 HB2 -0.04 0.07 -0.05 -0.04 2.09 2.04 1j0sA17 GLU 31 HB3 -0.10 0.02 -0.13 -0.04 1.99 1.75 1j0sA17 GLU 31 HG2 -0.09 -0.00 0.04 -0.04 2.34 2.25 1j0sA17 GLU 31 HG3 -0.05 0.03 -0.35 -0.04 2.34 1.92 1j0sA17 ASP 32 H 0.01 0.16 0.11 -0.55 8.40 8.14 1j0sA17 ASP 32 HA 0.06 0.09 0.69 -0.75 4.63 4.71 1j0sA17 ASP 32 HB2 0.03 0.05 -0.01 -0.04 2.71 2.73 1j0sA17 ASP 32 HB3 0.06 0.05 0.02 -0.04 2.70 2.79 1j0sA17 MET 33 H 0.03 0.29 0.30 -0.55 8.47 8.54 1j0sA17 MET 33 HA -0.02 0.13 0.83 -0.75 4.52 4.70 1j0sA17 MET 33 HB2 0.00 -0.04 -0.13 -0.04 2.15 1.94 1j0sA17 MET 33 HB3 -0.06 0.03 -0.00 -0.04 2.03 1.96 1j0sA17 MET 33 HG2 -0.01 0.07 -0.41 -0.04 2.63 2.24 1j0sA17 MET 33 HG3 0.04 -0.02 0.04 -0.04 2.56 2.58 1j0sA17 MET 33 HE3 0.11 -0.01 -0.11 -0.04 2.10 2.05 1j0sA17 THR 34 H -0.01 0.08 0.15 -0.55 8.28 7.96 1j0sA17 THR 34 HA 0.01 0.26 0.69 -0.75 4.39 4.60 1j0sA17 THR 34 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 1j0sA17 THR 34 HG23 0.00 0.04 -0.00 -0.04 1.22 1.22 1j0sA17 ASP 35 H 0.00 0.02 0.09 -0.55 8.40 7.97 1j0sA17 ASP 35 HA 0.01 -0.01 0.21 -0.75 4.63 4.08 1j0sA17 ASP 35 HB2 0.02 -0.01 -0.50 -0.04 2.71 2.18 1j0sA17 ASP 35 HB3 0.02 0.14 0.16 -0.04 2.70 2.98 1j0sA17 SER 36 H 0.01 -0.12 -0.27 -0.55 8.46 7.53 1j0sA17 SER 36 HA 0.01 0.31 0.77 -0.75 4.49 4.82 1j0sA17 SER 36 HB2 0.01 -0.13 0.06 -0.04 3.95 3.84 1j0sA17 SER 36 HB3 0.01 0.06 -0.05 -0.04 3.93 3.90 1j0sA17 ASP 37 H 0.00 -0.01 0.11 -0.55 8.40 7.96 1j0sA17 ASP 37 HA 0.00 0.27 0.70 -0.75 4.63 4.85 1j0sA17 ASP 37 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 1j0sA17 ASP 37 HB3 0.00 -0.05 0.07 -0.04 2.70 2.68 1j0sA17 CYS 38 H 0.00 -0.09 -0.00 -0.55 8.50 7.87 1j0sA17 CYS 38 HA 0.00 0.24 0.31 -0.75 4.58 4.38 1j0sA17 CYS 38 HB2 -0.00 -0.10 0.08 -0.04 2.97 2.90 1j0sA17 CYS 38 HB3 0.00 -0.00 -0.11 -0.04 2.97 2.83 1j0sA17 ARG 39 H 0.01 -0.07 -0.95 -0.55 8.46 6.90 1j0sA17 ARG 39 HA 0.02 0.04 0.22 -0.75 4.34 3.86 1j0sA17 ARG 39 HB2 0.01 0.04 -0.34 -0.04 1.90 1.57 1j0sA17 ARG 39 HB3 0.01 -0.00 -0.09 -0.04 1.80 1.68 1j0sA17 ARG 39 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 1j0sA17 ARG 39 HG3 0.01 0.08 0.09 -0.04 1.67 1.82 1j0sA17 ARG 39 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 1j0sA17 ARG 39 HD3 0.01 0.03 0.07 -0.04 3.22 3.29 1j0sA17 ASP 40 H 0.01 0.18 -0.36 -0.55 8.40 7.69 1j0sA17 ASP 40 HA 0.01 0.14 0.59 -0.75 4.63 4.61 1j0sA17 ASP 40 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 1j0sA17 ASP 40 HB3 0.01 -0.00 0.19 -0.04 2.70 2.85 1j0sA17 ASN 41 H 0.01 0.45 -0.61 -0.55 8.53 7.84 1j0sA17 ASN 41 HA 0.01 0.02 0.28 -0.75 4.76 4.31 1j0sA17 ASN 41 HB2 0.01 0.04 -0.53 -0.04 2.88 2.35 1j0sA17 ASN 41 HB3 0.01 -0.09 0.12 -0.04 2.79 2.79 1j0sA17 ASN 41 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 1j0sA17 ASN 41 HD22 0.00 -0.07 0.05 -0.04 7.74 7.68 1j0sA17 ALA 42 H 0.02 0.19 0.17 -0.55 8.40 8.23 1j0sA17 ALA 42 HA 0.02 0.15 1.00 -0.75 4.34 4.76 1j0sA17 ALA 42 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 1j0sA17 PRO 43 HA 0.03 0.12 0.55 -0.51 4.44 4.62 1j0sA17 PRO 43 HB2 0.04 0.02 -0.00 -0.04 2.28 2.29 1j0sA17 PRO 43 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1j0sA17 PRO 43 HG2 0.07 -0.03 0.15 -0.04 2.03 2.18 1j0sA17 PRO 43 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1j0sA17 PRO 43 HD2 0.05 0.09 0.27 -0.04 3.68 4.06 1j0sA17 PRO 43 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 1j0sA17 ARG 44 H 0.10 0.08 0.10 -0.55 8.46 8.18 1j0sA17 ARG 44 HA 0.03 0.21 0.87 -0.75 4.34 4.70 1j0sA17 ARG 44 HB2 0.34 -0.04 0.07 -0.04 1.90 2.24 1j0sA17 ARG 44 HB3 0.01 0.06 0.09 -0.04 1.80 1.92 1j0sA17 ARG 44 HG2 0.06 0.04 -0.16 -0.04 1.67 1.57 1j0sA17 ARG 44 HG3 0.13 -0.03 -0.01 -0.04 1.67 1.73 1j0sA17 ARG 44 HD2 0.09 0.02 0.01 -0.04 3.22 3.30 1j0sA17 ARG 44 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1j0sA17 THR 45 H -0.04 0.20 0.18 -0.55 8.28 8.07 1j0sA17 THR 45 HA 0.05 0.12 0.66 -0.75 4.39 4.47 1j0sA17 THR 45 HB 0.02 0.10 -0.21 -0.04 4.32 4.19 1j0sA17 THR 45 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.18 1j0sA17 ILE 46 H -0.07 0.09 0.11 -0.55 8.25 7.83 1j0sA17 ILE 46 HA -0.52 0.14 0.54 -0.75 4.18 3.58 1j0sA17 ILE 46 HB -0.11 -0.06 0.11 -0.04 1.89 1.79 1j0sA17 ILE 46 HG12 -0.48 0.15 0.21 -0.04 1.49 1.33 1j0sA17 ILE 46 HG13 -0.16 -0.22 0.21 -0.04 1.21 0.99 1j0sA17 ILE 46 HG23 -0.07 0.06 -0.35 -0.04 0.93 0.53 1j0sA17 ILE 46 HD13 -0.29 0.11 0.27 -0.04 0.88 0.93 1j0sA17 PHE 47 H -0.90 0.09 0.20 -0.55 8.34 7.18 1j0sA17 PHE 47 HA -0.06 0.01 0.68 -0.75 4.62 4.50 1j0sA17 PHE 47 HB2 -0.05 0.00 -0.03 -0.04 3.15 3.03 1j0sA17 PHE 47 HB3 -0.03 0.03 -0.47 -0.04 3.06 2.54 1j0sA17 PHE 47 HD2 -0.12 0.02 -0.07 -0.04 7.28 7.07 1j0sA17 PHE 47 HE2 -0.26 -0.05 -0.11 -0.04 7.38 6.92 1j0sA17 PHE 47 HZ -0.16 -0.11 -0.61 -0.04 7.32 6.39 1j0sA17 ILE 48 H 0.11 0.34 0.40 -0.55 8.25 8.55 1j0sA17 ILE 48 HA 0.03 -0.02 0.55 -0.75 4.18 4.00 1j0sA17 ILE 48 HB 0.03 0.03 0.06 -0.04 1.89 1.97 1j0sA17 ILE 48 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1j0sA17 ILE 48 HG13 0.03 0.02 0.02 -0.04 1.21 1.24 1j0sA17 ILE 48 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.68 1j0sA17 ILE 48 HD13 0.02 0.03 -0.00 -0.04 0.88 0.89 1j0sA17 ILE 49 H 0.02 0.52 0.31 -0.55 8.25 8.56 1j0sA17 ILE 49 HA 0.06 0.24 0.98 -0.75 4.18 4.71 1j0sA17 ILE 49 HB 0.04 0.04 0.15 -0.04 1.89 2.08 1j0sA17 ILE 49 HG12 0.05 -0.06 -0.06 -0.04 1.49 1.38 1j0sA17 ILE 49 HG13 0.07 -0.04 -0.06 -0.04 1.21 1.15 1j0sA17 ILE 49 HG23 0.10 -0.03 -0.16 -0.04 0.93 0.80 1j0sA17 ILE 49 HD13 0.09 0.02 -0.17 -0.04 0.88 0.77 1j0sA17 SER 50 H 0.02 0.61 0.26 -0.55 8.46 8.80 1j0sA17 SER 50 HA -0.08 0.15 1.09 -0.75 4.49 4.90 1j0sA17 SER 50 HB2 -0.17 -0.03 0.06 -0.04 3.95 3.77 1j0sA17 SER 50 HB3 -0.18 0.01 -0.02 -0.04 3.93 3.71 1j0sA17 MET 51 H -0.08 0.77 0.43 -0.55 8.47 9.05 1j0sA17 MET 51 HA 0.02 0.20 0.95 -0.75 4.52 4.93 1j0sA17 MET 51 HB2 -0.03 0.08 0.25 -0.04 2.15 2.41 1j0sA17 MET 51 HB3 -0.00 0.04 0.05 -0.04 2.03 2.08 1j0sA17 MET 51 HG2 0.02 0.05 0.00 -0.04 2.63 2.66 1j0sA17 MET 51 HG3 0.03 -0.09 -0.09 -0.04 2.56 2.37 1j0sA17 MET 51 HE3 0.00 0.02 -0.04 -0.04 2.10 2.04 1j0sA17 TYR 52 H 0.15 0.74 0.35 -0.55 8.29 8.98 1j0sA17 TYR 52 HA 0.08 -0.06 0.99 -0.75 4.56 4.82 1j0sA17 TYR 52 HB2 0.18 0.01 -0.01 -0.04 3.06 3.19 1j0sA17 TYR 52 HB3 0.39 0.05 -0.05 -0.04 2.98 3.33 1j0sA17 TYR 52 HD2 0.11 0.07 -0.36 -0.04 7.15 6.94 1j0sA17 TYR 52 HE2 -0.05 0.04 -0.26 -0.04 6.85 6.54 1j0sA17 LYS 53 H 0.27 0.63 0.32 -0.55 8.42 9.09 1j0sA17 LYS 53 HA 0.03 0.10 0.90 -0.75 4.32 4.60 1j0sA17 LYS 53 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 1j0sA17 LYS 53 HB3 0.06 0.05 0.18 -0.04 1.79 2.04 1j0sA17 LYS 53 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1j0sA17 LYS 53 HG3 -0.01 -0.02 -0.24 -0.04 1.46 1.16 1j0sA17 LYS 53 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1j0sA17 LYS 53 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1j0sA17 LYS 53 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1j0sA17 LYS 53 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.85 1j0sA17 ASP 54 H -0.03 0.27 0.23 -0.55 8.40 8.33 1j0sA17 ASP 54 HA -0.14 0.15 0.71 -0.75 4.63 4.59 1j0sA17 ASP 54 HB2 -0.15 -0.03 -0.05 -0.04 2.71 2.43 1j0sA17 ASP 54 HB3 -0.14 -0.02 -0.04 -0.04 2.70 2.46 1j0sA17 SER 55 H -0.07 0.20 0.07 -0.55 8.46 8.12 1j0sA17 SER 55 HA -0.02 0.18 0.73 -0.75 4.49 4.63 1j0sA17 SER 55 HB2 -0.01 0.02 0.13 -0.04 3.95 4.06 1j0sA17 SER 55 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.92 1j0sA17 GLN 56 H -0.01 0.32 -0.35 -0.55 8.47 7.88 1j0sA17 GLN 56 HA 0.06 0.14 0.55 -0.75 4.36 4.36 1j0sA17 GLN 56 HB2 0.07 0.07 0.00 -0.04 2.15 2.25 1j0sA17 GLN 56 HB3 0.24 -0.04 -0.02 -0.04 2.02 2.16 1j0sA17 GLN 56 HG2 0.06 -0.11 -0.14 -0.04 2.40 2.17 1j0sA17 GLN 56 HG3 0.22 0.05 -0.04 -0.04 2.39 2.57 1j0sA17 GLN 56 HE21 0.13 0.02 0.00 -0.04 6.97 7.08 1j0sA17 GLN 56 HE22 0.78 0.03 -0.04 -0.04 7.69 8.42 1j0sA17 PRO 57 HA 0.04 0.06 0.36 -0.51 4.44 4.40 1j0sA17 PRO 57 HB2 0.07 -0.02 0.10 -0.04 2.28 2.39 1j0sA17 PRO 57 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 1j0sA17 PRO 57 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 1j0sA17 PRO 57 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 1j0sA17 PRO 57 HD2 0.13 0.11 0.14 -0.04 3.68 4.02 1j0sA17 PRO 57 HD3 0.07 0.16 0.21 -0.04 3.65 4.06 1j0sA17 ARG 58 H 0.12 0.13 -0.21 -0.55 8.46 7.95 1j0sA17 ARG 58 HA 0.06 0.11 0.48 -0.75 4.34 4.23 1j0sA17 ARG 58 HB2 0.06 0.01 -0.34 -0.04 1.90 1.59 1j0sA17 ARG 58 HB3 0.08 -0.02 0.12 -0.04 1.80 1.94 1j0sA17 ARG 58 HG2 0.05 -0.04 -0.00 -0.04 1.67 1.64 1j0sA17 ARG 58 HG3 0.05 -0.03 -0.03 -0.04 1.67 1.62 1j0sA17 ARG 58 HD2 0.04 0.24 0.24 -0.04 3.22 3.70 1j0sA17 ARG 58 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 1j0sA17 GLY 59 H 0.06 0.21 -0.11 -0.55 8.43 8.04 1j0sA17 GLY 59 HA2 0.11 0.13 0.32 -0.51 4.01 4.06 1j0sA17 GLY 59 HA3 0.32 0.06 0.28 -0.51 4.01 4.16 1j0sA17 MET 60 H 0.00 0.68 0.22 -0.55 8.47 8.83 1j0sA17 MET 60 HA -0.07 0.06 0.64 -0.75 4.52 4.39 1j0sA17 MET 60 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.21 1j0sA17 MET 60 HB3 -0.02 -0.03 0.21 -0.04 2.03 2.16 1j0sA17 MET 60 HG2 -0.00 0.12 -0.23 -0.04 2.63 2.48 1j0sA17 MET 60 HG3 -0.00 0.00 0.01 -0.04 2.56 2.53 1j0sA17 MET 60 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 1j0sA17 ALA 61 H -0.13 0.18 0.32 -0.55 8.40 8.23 1j0sA17 ALA 61 HA -0.21 0.36 0.77 -0.75 4.34 4.50 1j0sA17 ALA 61 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.45 1j0sA17 VAL 62 H 0.13 0.65 0.53 -0.55 8.24 9.00 1j0sA17 VAL 62 HA 0.13 0.30 0.96 -0.75 4.13 4.76 1j0sA17 VAL 62 HB 0.16 -0.11 -0.03 -0.04 2.12 2.10 1j0sA17 VAL 62 HG13 0.08 0.00 -0.29 -0.04 0.97 0.72 1j0sA17 VAL 62 HG23 0.31 0.01 -0.08 -0.04 0.95 1.15 1j0sA17 THR 63 H 0.11 0.21 0.17 -0.55 8.28 8.22 1j0sA17 THR 63 HA 0.19 0.27 0.84 -0.75 4.39 4.93 1j0sA17 THR 63 HB 0.01 0.03 -0.05 -0.04 4.32 4.27 1j0sA17 THR 63 HG23 0.09 0.01 -0.43 -0.04 1.22 0.84 1j0sA17 ILE 64 H 0.24 0.23 0.18 -0.55 8.25 8.35 1j0sA17 ILE 64 HA 0.07 0.31 0.83 -0.75 4.18 4.64 1j0sA17 ILE 64 HB -0.06 -0.03 0.13 -0.04 1.89 1.89 1j0sA17 ILE 64 HG12 0.03 0.05 -0.04 -0.04 1.49 1.48 1j0sA17 ILE 64 HG13 0.10 -0.11 -0.04 -0.04 1.21 1.11 1j0sA17 ILE 64 HG23 0.13 0.02 -0.08 -0.04 0.93 0.96 1j0sA17 ILE 64 HD13 -0.48 0.00 -0.04 -0.04 0.88 0.33 1j0sA17 SER 65 H 0.06 0.69 0.32 -0.55 8.46 8.99 1j0sA17 SER 65 HA -0.09 0.04 0.96 -0.75 4.49 4.65 1j0sA17 SER 65 HB2 -0.01 -0.05 -0.13 -0.04 3.95 3.72 1j0sA17 SER 65 HB3 -0.04 -0.01 -0.03 -0.04 3.93 3.81 1j0sA17 VAL 66 H -0.07 0.42 0.29 -0.55 8.24 8.33 1j0sA17 VAL 66 HA 0.08 0.08 0.88 -0.75 4.13 4.42 1j0sA17 VAL 66 HB -0.65 -0.00 0.03 -0.04 2.12 1.45 1j0sA17 VAL 66 HG13 -0.09 0.01 0.02 -0.04 0.97 0.86 1j0sA17 VAL 66 HG23 -0.03 0.00 -0.07 -0.04 0.95 0.80 1j0sA17 LYS 67 H 0.04 0.28 0.20 -0.55 8.42 8.38 1j0sA17 LYS 67 HA -0.01 0.08 0.75 -0.75 4.32 4.39 1j0sA17 LYS 67 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1j0sA17 LYS 67 HB3 0.00 0.03 -0.08 -0.04 1.79 1.71 1j0sA17 LYS 67 HG2 -0.00 -0.00 -0.10 -0.04 1.46 1.31 1j0sA17 LYS 67 HG3 0.01 0.02 -0.38 -0.04 1.46 1.07 1j0sA17 LYS 67 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1j0sA17 LYS 67 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1j0sA17 LYS 67 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1j0sA17 LYS 67 HE3 -0.00 0.03 -0.13 -0.04 2.99 2.84 1j0sA17 CYS 68 H -0.01 0.05 -0.17 -0.55 8.50 7.83 1j0sA17 CYS 68 HA -0.00 0.15 0.39 -0.75 4.58 4.36 1j0sA17 CYS 68 HB2 -0.01 0.28 0.11 -0.04 2.97 3.31 1j0sA17 CYS 68 HB3 -0.02 -0.19 -0.06 -0.04 2.97 2.67 1j0sA17 GLU 69 H -0.02 0.11 0.08 -0.55 8.60 8.23 1j0sA17 GLU 69 HA -0.01 0.24 0.84 -0.75 4.29 4.61 1j0sA17 GLU 69 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 1j0sA17 GLU 69 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.97 1j0sA17 GLU 69 HG2 -0.02 0.00 -0.09 -0.04 2.34 2.19 1j0sA17 GLU 69 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 1j0sA17 LYS 70 H -0.02 -0.03 0.01 -0.55 8.42 7.82 1j0sA17 LYS 70 HA -0.01 0.10 0.47 -0.75 4.32 4.12 1j0sA17 LYS 70 HB2 -0.01 0.05 -0.15 -0.04 1.87 1.71 1j0sA17 LYS 70 HB3 -0.01 0.14 0.04 -0.04 1.79 1.91 1j0sA17 LYS 70 HG2 -0.02 0.06 -0.13 -0.04 1.46 1.32 1j0sA17 LYS 70 HG3 -0.02 -0.13 -0.48 -0.04 1.46 0.79 1j0sA17 LYS 70 HD2 -0.03 -0.13 0.08 -0.04 1.69 1.56 1j0sA17 LYS 70 HD3 -0.02 0.05 -0.11 -0.04 1.68 1.55 1j0sA17 LYS 70 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.85 1j0sA17 LYS 70 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1j0sA17 ILE 71 H -0.01 0.15 0.03 -0.55 8.25 7.87 1j0sA17 ILE 71 HA -0.01 0.22 0.57 -0.75 4.18 4.21 1j0sA17 ILE 71 HB -0.01 -0.05 0.06 -0.04 1.89 1.85 1j0sA17 ILE 71 HG12 -0.01 -0.02 -0.01 -0.04 1.49 1.41 1j0sA17 ILE 71 HG13 -0.01 -0.05 0.04 -0.04 1.21 1.15 1j0sA17 ILE 71 HG23 -0.01 0.03 -0.21 -0.04 0.93 0.69 1j0sA17 ILE 71 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1j0sA17 SER 72 H -0.01 0.65 0.43 -0.55 8.46 8.99 1j0sA17 SER 72 HA -0.00 -0.03 1.01 -0.75 4.49 4.71 1j0sA17 SER 72 HB2 0.03 -0.02 -0.13 -0.04 3.95 3.79 1j0sA17 SER 72 HB3 0.04 0.00 0.08 -0.04 3.93 4.01 1j0sA17 THR 73 H -0.04 0.60 0.28 -0.55 8.28 8.56 1j0sA17 THR 73 HA -0.11 0.17 1.18 -0.75 4.39 4.87 1j0sA17 THR 73 HB -0.10 -0.07 0.02 -0.04 4.32 4.13 1j0sA17 THR 73 HG23 -0.07 0.02 -0.15 -0.04 1.22 0.99 1j0sA17 LEU 74 H -0.23 0.70 0.33 -0.55 8.37 8.63 1j0sA17 LEU 74 HA -0.79 0.03 0.69 -0.75 4.35 3.53 1j0sA17 LEU 74 HB2 -0.77 -0.07 0.06 -0.04 1.64 0.81 1j0sA17 LEU 74 HB3 -0.14 0.02 0.24 -0.04 1.64 1.72 1j0sA17 LEU 74 HG -0.08 0.05 -0.26 -0.04 1.64 1.31 1j0sA17 LEU 74 HD13 -0.67 0.02 -0.09 -0.04 0.93 0.15 1j0sA17 LEU 74 HD23 -0.41 -0.02 -0.07 -0.04 0.89 0.35 1j0sA17 SER 75 H -0.21 0.46 0.50 -0.55 8.46 8.67 1j0sA17 SER 75 HA -0.13 0.44 0.88 -0.75 4.49 4.92 1j0sA17 SER 75 HB2 -0.14 -0.17 -0.39 -0.04 3.95 3.21 1j0sA17 SER 75 HB3 -0.13 0.00 -0.23 -0.04 3.93 3.53 1j0sA17 CYS 76 H -0.05 0.83 0.27 -0.55 8.50 8.99 1j0sA17 CYS 76 HA -0.00 0.00 1.06 -0.75 4.58 4.89 1j0sA17 CYS 76 HB2 0.01 0.07 -0.18 -0.04 2.97 2.83 1j0sA17 CYS 76 HB3 0.13 -0.07 -0.08 -0.04 2.97 2.91 1j0sA17 GLU 77 H -0.02 0.14 0.01 -0.55 8.60 8.18 1j0sA17 GLU 77 HA -0.04 0.04 0.32 -0.75 4.29 3.86 1j0sA17 GLU 77 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.15 1j0sA17 GLU 77 HB3 -0.02 0.05 0.06 -0.04 1.99 2.03 1j0sA17 GLU 77 HG2 -0.01 0.10 -0.07 -0.04 2.34 2.31 1j0sA17 GLU 77 HG3 -0.02 0.13 0.06 -0.04 2.34 2.47 1j0sA17 ASN 78 H -0.02 -0.05 0.10 -0.55 8.53 8.01 1j0sA17 ASN 78 HA -0.00 0.26 0.83 -0.75 4.76 5.10 1j0sA17 ASN 78 HB2 0.01 0.01 0.06 -0.04 2.88 2.92 1j0sA17 ASN 78 HB3 0.01 -0.17 0.20 -0.04 2.79 2.79 1j0sA17 ASN 78 HD21 0.02 -0.02 0.00 -0.04 7.03 7.00 1j0sA17 ASN 78 HD22 0.06 0.01 -0.01 -0.04 7.74 7.75 1j0sA17 LYS 79 H -0.03 -0.07 0.17 -0.55 8.42 7.94 1j0sA17 LYS 79 HA -0.25 0.29 0.82 -0.75 4.32 4.43 1j0sA17 LYS 79 HB2 -0.29 0.06 0.09 -0.04 1.87 1.68 1j0sA17 LYS 79 HB3 0.18 0.06 -0.04 -0.04 1.79 1.94 1j0sA17 LYS 79 HG2 0.10 0.03 -0.02 -0.04 1.46 1.53 1j0sA17 LYS 79 HG3 0.02 -0.15 0.07 -0.04 1.46 1.36 1j0sA17 LYS 79 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.54 1j0sA17 LYS 79 HD3 -0.07 0.08 -0.34 -0.04 1.68 1.30 1j0sA17 LYS 79 HE2 0.09 0.02 -0.02 -0.04 2.99 3.04 1j0sA17 LYS 79 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1j0sA17 ILE 80 H -0.06 -0.20 0.10 -0.55 8.25 7.54 1j0sA17 ILE 80 HA -0.09 0.24 0.94 -0.75 4.18 4.53 1j0sA17 ILE 80 HB -0.02 0.01 0.00 -0.04 1.89 1.85 1j0sA17 ILE 80 HG12 -0.02 0.10 -0.06 -0.04 1.49 1.47 1j0sA17 ILE 80 HG13 -0.03 -0.25 0.07 -0.04 1.21 0.96 1j0sA17 ILE 80 HG23 -0.01 0.07 0.16 -0.04 0.93 1.11 1j0sA17 ILE 80 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 1j0sA17 ILE 81 H -0.01 0.15 0.25 -0.55 8.25 8.08 1j0sA17 ILE 81 HA -0.01 0.20 0.94 -0.75 4.18 4.56 1j0sA17 ILE 81 HB 0.01 0.06 0.16 -0.04 1.89 2.08 1j0sA17 ILE 81 HG12 -0.02 -0.25 -0.14 -0.04 1.49 1.04 1j0sA17 ILE 81 HG13 -0.02 0.03 -0.28 -0.04 1.21 0.89 1j0sA17 ILE 81 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 1j0sA17 ILE 81 HD13 -0.00 0.05 -0.29 -0.04 0.88 0.60 1j0sA17 SER 82 H -0.02 0.64 0.35 -0.55 8.46 8.89 1j0sA17 SER 82 HA 0.10 0.10 0.65 -0.75 4.49 4.58 1j0sA17 SER 82 HB2 0.00 0.01 -0.11 -0.04 3.95 3.82 1j0sA17 SER 82 HB3 0.04 -0.00 0.12 -0.04 3.93 4.04 1j0sA17 PHE 83 H 0.21 0.17 0.17 -0.55 8.34 8.34 1j0sA17 PHE 83 HA -0.06 0.16 0.99 -0.75 4.62 4.96 1j0sA17 PHE 83 HB2 -0.07 0.03 0.18 -0.04 3.15 3.24 1j0sA17 PHE 83 HB3 -0.09 -0.05 -0.07 -0.04 3.06 2.82 1j0sA17 PHE 83 HD2 -0.13 -0.09 -0.16 -0.04 7.28 6.86 1j0sA17 PHE 83 HE2 -0.31 -0.05 -0.09 -0.04 7.38 6.89 1j0sA17 PHE 83 HZ -0.38 -0.05 -0.15 -0.04 7.32 6.70 1j0sA17 LYS 84 H -0.09 0.69 0.32 -0.55 8.42 8.79 1j0sA17 LYS 84 HA 0.00 0.12 0.90 -0.75 4.32 4.59 1j0sA17 LYS 84 HB2 -0.07 0.07 0.13 -0.04 1.87 1.95 1j0sA17 LYS 84 HB3 -0.05 0.02 -0.07 -0.04 1.79 1.66 1j0sA17 LYS 84 HG2 -0.05 -0.04 -0.10 -0.04 1.46 1.23 1j0sA17 LYS 84 HG3 -0.03 0.02 -0.05 -0.04 1.46 1.36 1j0sA17 LYS 84 HD2 -0.01 0.11 -0.45 -0.04 1.69 1.30 1j0sA17 LYS 84 HD3 -0.04 0.03 -0.39 -0.04 1.68 1.23 1j0sA17 LYS 84 HE2 -0.03 0.01 -0.22 -0.04 2.99 2.71 1j0sA17 LYS 84 HE3 -0.04 -0.02 -0.16 -0.04 2.99 2.73 1j0sA17 GLU 85 H 0.01 0.19 0.09 -0.55 8.60 8.35 1j0sA17 GLU 85 HA 0.00 -0.02 0.47 -0.75 4.29 3.99 1j0sA17 GLU 85 HB2 -0.01 -0.02 0.19 -0.04 2.09 2.21 1j0sA17 GLU 85 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.96 1j0sA17 GLU 85 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1j0sA17 GLU 85 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 1j0sA17 MET 86 H -0.02 0.18 0.48 -0.55 8.47 8.57 1j0sA17 MET 86 HA -0.02 -0.04 0.49 -0.75 4.52 4.20 1j0sA17 MET 86 HB2 -0.03 0.01 -0.01 -0.04 2.15 2.09 1j0sA17 MET 86 HB3 -0.03 0.12 -0.14 -0.04 2.03 1.94 1j0sA17 MET 86 HG2 -0.05 -0.08 -0.34 -0.04 2.63 2.13 1j0sA17 MET 86 HG3 -0.05 0.01 0.01 -0.04 2.56 2.50 1j0sA17 MET 86 HE3 -0.05 -0.00 -0.28 -0.04 2.10 1.73 1j0sA17 ASN 87 H -0.02 0.05 0.09 -0.55 8.53 8.11 1j0sA17 ASN 87 HA -0.02 0.08 0.37 -0.75 4.76 4.43 1j0sA17 ASN 87 HB2 -0.01 -0.01 -0.03 -0.04 2.88 2.78 1j0sA17 ASN 87 HB3 -0.01 0.06 0.04 -0.04 2.79 2.83 1j0sA17 ASN 87 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.02 1j0sA17 ASN 87 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1j0sA17 PRO 88 HA 0.00 0.07 0.33 -0.51 4.44 4.33 1j0sA17 PRO 88 HB2 -0.03 0.10 -0.08 -0.04 2.28 2.22 1j0sA17 PRO 88 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 1j0sA17 PRO 88 HG2 -0.02 0.01 0.04 -0.04 2.03 2.01 1j0sA17 PRO 88 HG3 -0.03 0.02 -0.02 -0.04 2.03 1.96 1j0sA17 PRO 88 HD2 -0.01 0.02 0.14 -0.04 3.68 3.78 1j0sA17 PRO 88 HD3 -0.02 0.15 0.07 -0.04 3.65 3.81 1j0sA17 PRO 89 HA 0.02 0.11 0.39 -0.51 4.44 4.45 1j0sA17 PRO 89 HB2 0.02 -0.08 -0.14 -0.04 2.28 2.04 1j0sA17 PRO 89 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 1j0sA17 PRO 89 HG2 0.03 0.01 -0.18 -0.04 2.03 1.84 1j0sA17 PRO 89 HG3 -0.07 0.00 -0.05 -0.04 2.03 1.88 1j0sA17 PRO 89 HD2 0.10 0.07 0.08 -0.04 3.68 3.89 1j0sA17 PRO 89 HD3 -0.01 0.22 0.12 -0.04 3.65 3.94 1j0sA17 ASP 90 H 0.06 0.06 0.08 -0.55 8.40 8.05 1j0sA17 ASP 90 HA 0.10 0.21 0.85 -0.75 4.63 5.03 1j0sA17 ASP 90 HB2 0.05 -0.04 0.13 -0.04 2.71 2.81 1j0sA17 ASP 90 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 1j0sA17 ASN 91 H 0.08 0.04 0.05 -0.55 8.53 8.14 1j0sA17 ASN 91 HA 0.17 0.28 0.73 -0.75 4.76 5.19 1j0sA17 ASN 91 HB2 0.10 0.11 0.03 -0.04 2.88 3.08 1j0sA17 ASN 91 HB3 0.09 0.06 -0.01 -0.04 2.79 2.90 1j0sA17 ASN 91 HD21 0.06 -0.01 -0.07 -0.04 7.03 6.97 1j0sA17 ASN 91 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 1j0sA17 ILE 92 H 0.10 0.16 -0.09 -0.55 8.25 7.87 1j0sA17 ILE 92 HA -0.05 0.05 0.63 -0.75 4.18 4.06 1j0sA17 ILE 92 HB -0.27 0.17 -0.04 -0.04 1.89 1.72 1j0sA17 ILE 92 HG12 -0.23 -0.02 -0.17 -0.04 1.49 1.04 1j0sA17 ILE 92 HG13 -0.38 -0.01 -0.22 -0.04 1.21 0.57 1j0sA17 ILE 92 HG23 -0.22 -0.05 -0.00 -0.04 0.93 0.62 1j0sA17 ILE 92 HD13 -0.98 0.02 -0.12 -0.04 0.88 -0.24 1j0sA17 LYS 93 H -0.06 0.07 0.17 -0.55 8.42 8.05 1j0sA17 LYS 93 HA 0.03 0.19 0.54 -0.75 4.32 4.32 1j0sA17 LYS 93 HB2 -0.12 0.03 0.05 -0.04 1.87 1.78 1j0sA17 LYS 93 HB3 -0.01 0.03 0.09 -0.04 1.79 1.87 1j0sA17 LYS 93 HG2 -0.13 -0.11 0.05 -0.04 1.46 1.24 1j0sA17 LYS 93 HG3 -0.09 0.02 -0.02 -0.04 1.46 1.34 1j0sA17 LYS 93 HD2 -0.04 0.03 0.04 -0.04 1.69 1.68 1j0sA17 LYS 93 HD3 -0.03 0.04 0.13 -0.04 1.68 1.77 1j0sA17 LYS 93 HE2 -0.08 -0.02 0.09 -0.04 2.99 2.94 1j0sA17 LYS 93 HE3 -0.09 -0.04 0.05 -0.04 2.99 2.87 1j0sA17 ASP 94 H -0.15 -0.06 -0.06 -0.55 8.40 7.58 1j0sA17 ASP 94 HA -0.28 0.17 0.61 -0.75 4.63 4.37 1j0sA17 ASP 94 HB2 -0.14 -0.06 -0.03 -0.04 2.71 2.44 1j0sA17 ASP 94 HB3 -0.10 -0.04 -0.10 -0.04 2.70 2.42 1j0sA17 THR 95 H -0.08 0.15 0.10 -0.55 8.28 7.90 1j0sA17 THR 95 HA 0.23 0.20 0.45 -0.75 4.39 4.51 1j0sA17 THR 95 HB 0.08 0.07 0.01 -0.04 4.32 4.43 1j0sA17 THR 95 HG23 0.11 0.02 0.00 -0.04 1.22 1.31 1j0sA17 LYS 96 H -0.01 -0.03 -0.37 -0.55 8.42 7.46 1j0sA17 LYS 96 HA 0.09 0.19 0.62 -0.75 4.32 4.46 1j0sA17 LYS 96 HB2 -0.09 -0.11 -0.40 -0.04 1.87 1.22 1j0sA17 LYS 96 HB3 -0.02 0.39 -0.46 -0.04 1.79 1.66 1j0sA17 LYS 96 HG2 -0.08 -0.07 0.10 -0.04 1.46 1.37 1j0sA17 LYS 96 HG3 -0.13 -0.01 -0.02 -0.04 1.46 1.26 1j0sA17 LYS 96 HD2 -0.01 0.22 -0.22 -0.04 1.69 1.65 1j0sA17 LYS 96 HD3 -0.02 -0.27 -0.05 -0.04 1.68 1.31 1j0sA17 LYS 96 HE2 -0.04 -0.07 0.01 -0.04 2.99 2.86 1j0sA17 LYS 96 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 1j0sA17 SER 97 H -0.18 0.20 -0.01 -0.55 8.46 7.93 1j0sA17 SER 97 HA -0.17 0.16 0.74 -0.75 4.49 4.46 1j0sA17 SER 97 HB2 -0.43 0.10 0.04 -0.04 3.95 3.63 1j0sA17 SER 97 HB3 -0.30 -0.20 0.01 -0.04 3.93 3.40 1j0sA17 ASP 98 H -0.16 0.14 0.17 -0.55 8.40 8.00 1j0sA17 ASP 98 HA -0.16 0.25 0.46 -0.75 4.63 4.42 1j0sA17 ASP 98 HB2 -0.11 -0.10 -0.13 -0.04 2.71 2.33 1j0sA17 ASP 98 HB3 -0.10 0.11 0.08 -0.04 2.70 2.75 1j0sA17 ILE 99 H -0.27 -0.10 -0.37 -0.55 8.25 6.96 1j0sA17 ILE 99 HA -0.47 0.34 0.73 -0.75 4.18 4.02 1j0sA17 ILE 99 HB -0.20 0.04 -0.07 -0.04 1.89 1.61 1j0sA17 ILE 99 HG12 -0.20 -0.08 -0.03 -0.04 1.49 1.13 1j0sA17 ILE 99 HG13 -0.29 -0.08 -0.06 -0.04 1.21 0.74 1j0sA17 ILE 99 HG23 -0.15 -0.00 -0.26 -0.04 0.93 0.48 1j0sA17 ILE 99 HD13 -0.11 0.02 -0.11 -0.04 0.88 0.63 1j0sA17 ILE 100 H -0.38 -0.16 -0.22 -0.55 8.25 6.94 1j0sA17 ILE 100 HA -0.22 0.12 0.46 -0.75 4.18 3.79 1j0sA17 ILE 100 HB -0.15 0.02 0.18 -0.04 1.89 1.89 1j0sA17 ILE 100 HG12 -0.46 -0.16 0.04 -0.04 1.49 0.86 1j0sA17 ILE 100 HG13 -0.75 -0.03 -0.02 -0.04 1.21 0.36 1j0sA17 ILE 100 HG23 0.15 0.02 -0.07 -0.04 0.93 0.99 1j0sA17 ILE 100 HD13 -0.75 0.02 -0.11 -0.04 0.88 0.00 1j0sA17 PHE 101 H 0.06 0.52 0.49 -0.55 8.34 8.85 1j0sA17 PHE 101 HA 0.22 0.27 0.95 -0.75 4.62 5.30 1j0sA17 PHE 101 HB2 0.22 -0.04 0.08 -0.04 3.15 3.37 1j0sA17 PHE 101 HB3 0.33 -0.12 -0.02 -0.04 3.06 3.21 1j0sA17 PHE 101 HD2 0.03 -0.10 -0.01 -0.04 7.28 7.17 1j0sA17 PHE 101 HE2 -0.11 -0.07 0.06 -0.04 7.38 7.21 1j0sA17 PHE 101 HZ -0.16 -0.11 -0.21 -0.04 7.32 6.80 1j0sA17 PHE 102 H 0.52 0.68 0.17 -0.55 8.34 9.15 1j0sA17 PHE 102 HA 0.11 0.28 0.69 -0.75 4.62 4.95 1j0sA17 PHE 102 HB2 0.03 0.01 0.02 -0.04 3.15 3.16 1j0sA17 PHE 102 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.03 1j0sA17 PHE 102 HD2 0.06 -0.08 -0.36 -0.04 7.28 6.86 1j0sA17 PHE 102 HE2 0.05 -0.08 -0.08 -0.04 7.38 7.23 1j0sA17 PHE 102 HZ 0.05 0.02 -0.02 -0.04 7.32 7.33 1j0sA17 GLN 103 H 0.07 0.81 0.19 -0.55 8.47 9.00 1j0sA17 GLN 103 HA -0.22 0.12 0.40 -0.75 4.36 3.91 1j0sA17 GLN 103 HB2 -0.11 0.01 -0.01 -0.04 2.15 1.99 1j0sA17 GLN 103 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.97 1j0sA17 GLN 103 HG2 -0.20 -0.03 -0.26 -0.04 2.40 1.88 1j0sA17 GLN 103 HG3 -0.81 -0.05 -0.20 -0.04 2.39 1.29 1j0sA17 GLN 103 HE21 0.03 0.01 -0.14 -0.04 6.97 6.82 1j0sA17 GLN 103 HE22 0.13 -0.00 -0.15 -0.04 7.69 7.63 1j0sA17 ARG 104 H -0.08 0.26 0.31 -0.55 8.46 8.39 1j0sA17 ARG 104 HA 0.02 0.04 0.91 -0.75 4.34 4.56 1j0sA17 ARG 104 HB2 0.12 0.10 0.16 -0.04 1.90 2.24 1j0sA17 ARG 104 HB3 0.09 0.09 0.02 -0.04 1.80 1.95 1j0sA17 ARG 104 HG2 0.11 -0.04 -0.30 -0.04 1.67 1.39 1j0sA17 ARG 104 HG3 0.14 0.03 -0.02 -0.04 1.67 1.78 1j0sA17 ARG 104 HD2 0.06 -0.06 0.02 -0.04 3.22 3.19 1j0sA17 ARG 104 HD3 0.08 -0.12 -0.53 -0.04 3.22 2.61 1j0sA17 SER 105 H 0.01 0.08 0.10 -0.55 8.46 8.10 1j0sA17 SER 105 HA -0.00 0.27 0.58 -0.75 4.49 4.59 1j0sA17 SER 105 HB2 0.01 -0.02 -0.09 -0.04 3.95 3.82 1j0sA17 SER 105 HB3 0.01 0.08 0.08 -0.04 3.93 4.06 1j0sA17 VAL 106 H 0.01 0.48 0.14 -0.55 8.24 8.32 1j0sA17 VAL 106 HA 0.02 0.23 0.80 -0.75 4.13 4.43 1j0sA17 VAL 106 HB 0.01 -0.12 -0.04 -0.04 2.12 1.93 1j0sA17 VAL 106 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.74 1j0sA17 VAL 106 HG23 0.00 0.00 -0.32 -0.04 0.95 0.59 1j0sA17 PRO 107 HA 0.00 0.09 0.48 -0.51 4.44 4.50 1j0sA17 PRO 107 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1j0sA17 PRO 107 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 1j0sA17 PRO 107 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 1j0sA17 PRO 107 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1j0sA17 PRO 107 HD2 0.01 0.06 0.12 -0.04 3.68 3.82 1j0sA17 PRO 107 HD3 0.01 0.26 0.16 -0.04 3.65 4.05 1j0sA17 GLY 108 H 0.00 0.30 0.05 -0.55 8.43 8.24 1j0sA17 GLY 108 HA2 0.04 0.08 0.45 -0.51 4.01 4.06 1j0sA17 GLY 108 HA3 0.07 -0.07 0.33 -0.51 4.01 3.83 1j0sA17 HIS 109 H 0.14 0.04 0.11 -0.55 8.41 8.15 1j0sA17 HIS 109 HA -0.00 0.24 1.00 -0.75 4.63 5.11 1j0sA17 HIS 109 HB2 -0.01 -0.08 0.17 -0.04 3.26 3.30 1j0sA17 HIS 109 HB3 -0.00 0.02 0.02 -0.04 3.20 3.20 1j0sA17 HIS 109 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.92 1j0sA17 HIS 109 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 1j0sA17 ASP 110 H 0.11 -0.01 0.16 -0.55 8.40 8.11 1j0sA17 ASP 110 HA 0.05 0.14 0.49 -0.75 4.63 4.55 1j0sA17 ASP 110 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 1j0sA17 ASP 110 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.65 1j0sA17 ASN 111 H 0.03 0.12 0.09 -0.55 8.53 8.22 1j0sA17 ASN 111 HA 0.02 0.26 0.78 -0.75 4.76 5.07 1j0sA17 ASN 111 HB2 0.02 -0.05 0.19 -0.04 2.88 3.00 1j0sA17 ASN 111 HB3 0.02 0.03 0.25 -0.04 2.79 3.05 1j0sA17 ASN 111 HD21 0.02 -0.07 0.04 -0.04 7.03 6.98 1j0sA17 ASN 111 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1j0sA17 LYS 112 H 0.02 0.15 -0.53 -0.55 8.42 7.51 1j0sA17 LYS 112 HA 0.04 0.19 0.51 -0.75 4.32 4.31 1j0sA17 LYS 112 HB2 0.00 -0.02 -0.04 -0.04 1.87 1.77 1j0sA17 LYS 112 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1j0sA17 LYS 112 HG2 0.01 -0.11 -0.11 -0.04 1.46 1.21 1j0sA17 LYS 112 HG3 -0.01 -0.00 -0.08 -0.04 1.46 1.32 1j0sA17 LYS 112 HD2 0.03 0.01 -0.23 -0.04 1.69 1.46 1j0sA17 LYS 112 HD3 0.01 -0.06 -0.13 -0.04 1.68 1.46 1j0sA17 LYS 112 HE2 -0.03 0.01 -0.29 -0.04 2.99 2.64 1j0sA17 LYS 112 HE3 0.04 0.07 -0.68 -0.04 2.99 2.39 1j0sA17 MET 113 H 0.05 0.62 0.39 -0.55 8.47 8.98 1j0sA17 MET 113 HA -0.02 0.26 0.68 -0.75 4.52 4.69 1j0sA17 MET 113 HB2 -0.12 -0.04 -0.17 -0.04 2.15 1.78 1j0sA17 MET 113 HB3 -0.21 -0.12 -0.15 -0.04 2.03 1.51 1j0sA17 MET 113 HG2 0.00 0.10 -0.69 -0.04 2.63 2.00 1j0sA17 MET 113 HG3 -0.03 -0.05 -0.17 -0.04 2.56 2.27 1j0sA17 MET 113 HE3 0.00 0.05 -0.05 -0.04 2.10 2.06 1j0sA17 GLN 114 H -0.08 0.18 0.19 -0.55 8.47 8.23 1j0sA17 GLN 114 HA 0.18 0.17 0.95 -0.75 4.36 4.92 1j0sA17 GLN 114 HB2 0.13 0.12 0.06 -0.04 2.15 2.42 1j0sA17 GLN 114 HB3 0.37 -0.03 -0.00 -0.04 2.02 2.32 1j0sA17 GLN 114 HG2 0.08 0.14 0.13 -0.04 2.40 2.71 1j0sA17 GLN 114 HG3 0.09 -0.05 -0.04 -0.04 2.39 2.34 1j0sA17 GLN 114 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 1j0sA17 GLN 114 HE22 0.11 -0.10 0.03 -0.04 7.69 7.69 1j0sA17 PHE 115 H 0.49 0.20 0.14 -0.55 8.34 8.62 1j0sA17 PHE 115 HA 0.13 0.14 0.42 -0.75 4.62 4.56 1j0sA17 PHE 115 HB2 -0.02 -0.05 0.13 -0.04 3.15 3.17 1j0sA17 PHE 115 HB3 -0.06 0.06 -0.07 -0.04 3.06 2.95 1j0sA17 PHE 115 HD2 0.17 0.05 -0.07 -0.04 7.28 7.39 1j0sA17 PHE 115 HE2 0.08 0.01 -0.15 -0.04 7.38 7.28 1j0sA17 PHE 115 HZ 0.02 0.01 -0.17 -0.04 7.32 7.14 1j0sA17 GLU 116 H 0.19 0.53 0.27 -0.55 8.60 9.04 1j0sA17 GLU 116 HA -0.41 0.18 0.98 -0.75 4.29 4.29 1j0sA17 GLU 116 HB2 -0.15 0.14 0.12 -0.04 2.09 2.15 1j0sA17 GLU 116 HB3 -0.15 0.07 -0.04 -0.04 1.99 1.83 1j0sA17 GLU 116 HG2 -0.57 0.00 0.08 -0.04 2.34 1.82 1j0sA17 GLU 116 HG3 -2.31 -0.02 0.01 -0.04 2.34 -0.02 1j0sA17 SER 117 H -0.16 0.27 0.22 -0.55 8.46 8.25 1j0sA17 SER 117 HA 0.09 0.05 0.45 -0.75 4.49 4.33 1j0sA17 SER 117 HB2 -0.11 -0.17 0.05 -0.04 3.95 3.68 1j0sA17 SER 117 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 1j0sA17 SER 118 H -0.02 0.24 0.18 -0.55 8.46 8.32 1j0sA17 SER 118 HA 0.02 0.05 0.25 -0.75 4.49 4.06 1j0sA17 SER 118 HB2 0.06 -0.21 0.01 -0.04 3.95 3.77 1j0sA17 SER 118 HB3 0.06 0.19 0.03 -0.04 3.93 4.17 1j0sA17 SER 119 H -0.21 0.05 -0.18 -0.55 8.46 7.57 1j0sA17 SER 119 HA -0.22 0.01 0.35 -0.75 4.49 3.87 1j0sA17 SER 119 HB2 -0.37 0.02 0.09 -0.04 3.95 3.65 1j0sA17 SER 119 HB3 -0.99 -0.04 0.09 -0.04 3.93 2.95 1j0sA17 TYR 120 H -0.43 0.13 -0.05 -0.55 8.29 7.40 1j0sA17 TYR 120 HA -0.17 0.16 0.45 -0.75 4.56 4.24 1j0sA17 TYR 120 HB2 -0.04 -0.11 0.13 -0.04 3.06 2.99 1j0sA17 TYR 120 HB3 -0.06 0.11 0.01 -0.04 2.98 3.00 1j0sA17 TYR 120 HD2 -0.02 0.18 -0.20 -0.04 7.15 7.07 1j0sA17 TYR 120 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 1j0sA17 GLU 121 H 0.11 0.08 0.11 -0.55 8.60 8.35 1j0sA17 GLU 121 HA -0.01 0.13 0.47 -0.75 4.29 4.13 1j0sA17 GLU 121 HB2 0.22 -0.11 0.16 -0.04 2.09 2.32 1j0sA17 GLU 121 HB3 0.08 0.07 0.11 -0.04 1.99 2.21 1j0sA17 GLU 121 HG2 0.04 -0.05 0.03 -0.04 2.34 2.31 1j0sA17 GLU 121 HG3 0.06 0.01 -0.10 -0.04 2.34 2.27 1j0sA17 GLY 122 H 0.37 0.15 0.04 -0.55 8.43 8.44 1j0sA17 GLY 122 HA2 0.07 -0.00 0.36 -0.51 4.01 3.92 1j0sA17 GLY 122 HA3 0.03 0.23 0.83 -0.51 4.01 4.59 1j0sA17 TYR 123 H 0.23 0.26 -0.31 -0.55 8.29 7.92 1j0sA17 TYR 123 HA 0.23 0.16 0.83 -0.75 4.56 5.04 1j0sA17 TYR 123 HB2 0.11 0.02 0.02 -0.04 3.06 3.17 1j0sA17 TYR 123 HB3 0.11 0.02 -0.14 -0.04 2.98 2.92 1j0sA17 TYR 123 HD2 0.12 0.01 -0.16 -0.04 7.15 7.08 1j0sA17 TYR 123 HE2 0.07 -0.10 -0.00 -0.04 6.85 6.78 1j0sA17 PHE 124 H 0.55 0.54 0.23 -0.55 8.34 9.11 1j0sA17 PHE 124 HA 0.19 0.24 1.08 -0.75 4.62 5.38 1j0sA17 PHE 124 HB2 0.12 -0.05 0.14 -0.04 3.15 3.32 1j0sA17 PHE 124 HB3 0.14 0.11 0.08 -0.04 3.06 3.36 1j0sA17 PHE 124 HD2 0.11 -0.04 -0.37 -0.04 7.28 6.94 1j0sA17 PHE 124 HE2 0.06 -0.13 -0.07 -0.04 7.38 7.20 1j0sA17 PHE 124 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 1j0sA17 LEU 125 H 0.29 0.58 0.32 -0.55 8.37 9.02 1j0sA17 LEU 125 HA 0.17 0.08 0.60 -0.75 4.35 4.45 1j0sA17 LEU 125 HB2 0.35 -0.01 0.25 -0.04 1.64 2.19 1j0sA17 LEU 125 HB3 0.34 -0.02 -0.03 -0.04 1.64 1.89 1j0sA17 LEU 125 HG -0.09 0.02 -0.09 -0.04 1.64 1.43 1j0sA17 LEU 125 HD13 -0.80 -0.02 -0.08 -0.04 0.93 -0.01 1j0sA17 LEU 125 HD23 -0.11 0.04 -0.11 -0.04 0.89 0.66 1j0sA17 ALA 126 H 0.22 0.74 0.49 -0.55 8.40 9.29 1j0sA17 ALA 126 HA 0.22 0.18 0.79 -0.75 4.34 4.77 1j0sA17 ALA 126 HB3 0.12 -0.00 -0.14 -0.04 1.41 1.35 1j0sA17 CYS 127 H 0.12 0.36 0.23 -0.55 8.50 8.66 1j0sA17 CYS 127 HA 0.30 0.22 1.18 -0.75 4.58 5.52 1j0sA17 CYS 127 HB2 0.32 0.09 -0.04 -0.04 2.97 3.30 1j0sA17 CYS 127 HB3 0.45 -0.04 -0.00 -0.04 2.97 3.34 1j0sA17 GLU 128 H 0.18 0.56 0.10 -0.55 8.60 8.89 1j0sA17 GLU 128 HA 0.07 0.12 0.89 -0.75 4.29 4.61 1j0sA17 GLU 128 HB2 0.10 -0.01 -0.10 -0.04 2.09 2.04 1j0sA17 GLU 128 HB3 0.10 -0.01 -0.11 -0.04 1.99 1.92 1j0sA17 GLU 128 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 1j0sA17 GLU 128 HG3 0.06 0.00 -0.07 -0.04 2.34 2.29 1j0sA17 LYS 129 H 0.05 0.14 0.15 -0.55 8.42 8.21 1j0sA17 LYS 129 HA 0.29 0.09 0.60 -0.75 4.32 4.55 1j0sA17 LYS 129 HB2 -0.02 0.00 0.12 -0.04 1.87 1.93 1j0sA17 LYS 129 HB3 0.07 -0.01 0.04 -0.04 1.79 1.85 1j0sA17 LYS 129 HG2 0.33 0.01 -0.07 -0.04 1.46 1.68 1j0sA17 LYS 129 HG3 -0.08 -0.01 -0.04 -0.04 1.46 1.30 1j0sA17 LYS 129 HD2 0.13 0.00 -0.06 -0.04 1.69 1.72 1j0sA17 LYS 129 HD3 0.12 -0.07 -0.18 -0.04 1.68 1.52 1j0sA17 LYS 129 HE2 0.18 -0.09 -0.25 -0.04 2.99 2.78 1j0sA17 LYS 129 HE3 0.51 -0.07 -0.31 -0.04 2.99 3.08 1j0sA17 GLU 130 H 0.24 0.51 0.17 -0.55 8.60 8.98 1j0sA17 GLU 130 HA 0.08 0.09 0.78 -0.75 4.29 4.49 1j0sA17 GLU 130 HB2 0.10 0.08 0.08 -0.04 2.09 2.31 1j0sA17 GLU 130 HB3 0.06 -0.06 0.07 -0.04 1.99 2.02 1j0sA17 GLU 130 HG2 0.06 0.06 0.07 -0.04 2.34 2.49 1j0sA17 GLU 130 HG3 0.08 0.00 -0.33 -0.04 2.34 2.05 1j0sA17 ARG 131 H 0.07 0.18 0.03 -0.55 8.46 8.19 1j0sA17 ARG 131 HA 0.05 0.06 0.37 -0.75 4.34 4.05 1j0sA17 ARG 131 HB2 0.02 0.11 0.19 -0.04 1.90 2.17 1j0sA17 ARG 131 HB3 0.02 0.04 0.14 -0.04 1.80 1.96 1j0sA17 ARG 131 HG2 0.03 0.03 0.02 -0.04 1.67 1.70 1j0sA17 ARG 131 HG3 0.03 -0.06 -0.25 -0.04 1.67 1.35 1j0sA17 ARG 131 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1j0sA17 ARG 131 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 1j0sA17 ASP 132 H 0.00 0.18 0.28 -0.55 8.40 8.32 1j0sA17 ASP 132 HA -0.04 0.20 0.86 -0.75 4.63 4.90 1j0sA17 ASP 132 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.65 1j0sA17 ASP 132 HB3 -0.04 0.01 0.09 -0.04 2.70 2.71 1j0sA17 LEU 133 H -0.01 0.48 -0.17 -0.55 8.37 8.12 1j0sA17 LEU 133 HA -0.29 0.20 0.84 -0.75 4.35 4.34 1j0sA17 LEU 133 HB2 0.01 0.03 0.03 -0.04 1.64 1.66 1j0sA17 LEU 133 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 1j0sA17 LEU 133 HG -0.06 -0.14 -0.63 -0.04 1.64 0.77 1j0sA17 LEU 133 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1j0sA17 LEU 133 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1j0sA17 PHE 134 H -0.14 0.23 0.11 -0.55 8.34 7.99 1j0sA17 PHE 134 HA 0.13 0.20 0.93 -0.75 4.62 5.12 1j0sA17 PHE 134 HB2 0.37 -0.10 0.21 -0.04 3.15 3.59 1j0sA17 PHE 134 HB3 0.17 0.06 -0.04 -0.04 3.06 3.21 1j0sA17 PHE 134 HD2 0.09 -0.02 -0.22 -0.04 7.28 7.08 1j0sA17 PHE 134 HE2 0.04 0.01 -0.13 -0.04 7.38 7.25 1j0sA17 PHE 134 HZ 0.03 0.02 -0.08 -0.04 7.32 7.24 1j0sA17 LYS 135 H 0.24 0.46 0.24 -0.55 8.42 8.80 1j0sA17 LYS 135 HA 0.15 0.40 0.68 -0.75 4.32 4.79 1j0sA17 LYS 135 HB2 0.12 0.01 0.06 -0.04 1.87 2.02 1j0sA17 LYS 135 HB3 0.09 0.00 0.11 -0.04 1.79 1.95 1j0sA17 LYS 135 HG2 0.05 -0.02 -0.05 -0.04 1.46 1.40 1j0sA17 LYS 135 HG3 0.08 -0.04 -0.20 -0.04 1.46 1.26 1j0sA17 LYS 135 HD2 0.11 0.11 -0.02 -0.04 1.69 1.86 1j0sA17 LYS 135 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1j0sA17 LYS 135 HE2 0.04 -0.06 -0.13 -0.04 2.99 2.79 1j0sA17 LYS 135 HE3 0.06 0.17 0.02 -0.04 2.99 3.21 1j0sA17 LEU 136 H 0.10 0.21 0.27 -0.55 8.37 8.41 1j0sA17 LEU 136 HA 0.23 0.21 1.16 -0.75 4.35 5.19 1j0sA17 LEU 136 HB2 0.15 0.01 -0.08 -0.04 1.64 1.68 1j0sA17 LEU 136 HB3 0.02 -0.04 0.14 -0.04 1.64 1.72 1j0sA17 LEU 136 HG -0.01 0.04 -0.24 -0.04 1.64 1.39 1j0sA17 LEU 136 HD13 0.08 0.03 -0.14 -0.04 0.93 0.86 1j0sA17 LEU 136 HD23 -0.28 -0.02 -0.10 -0.04 0.89 0.45 1j0sA17 ILE 137 H 0.13 0.89 0.41 -0.55 8.25 9.14 1j0sA17 ILE 137 HA 0.03 0.10 0.69 -0.75 4.18 4.24 1j0sA17 ILE 137 HB 0.02 -0.09 0.18 -0.04 1.89 1.96 1j0sA17 ILE 137 HG12 0.04 0.10 -0.47 -0.04 1.49 1.12 1j0sA17 ILE 137 HG13 0.05 -0.02 -0.16 -0.04 1.21 1.04 1j0sA17 ILE 137 HG23 0.07 0.01 -0.33 -0.04 0.93 0.63 1j0sA17 ILE 137 HD13 0.11 -0.00 -0.24 -0.04 0.88 0.71 1j0sA17 LEU 138 H -0.03 0.09 0.13 -0.55 8.37 8.01 1j0sA17 LEU 138 HA 0.05 0.19 0.85 -0.75 4.35 4.68 1j0sA17 LEU 138 HB2 -0.05 -0.06 -0.24 -0.04 1.64 1.26 1j0sA17 LEU 138 HB3 -0.21 0.24 -0.04 -0.04 1.64 1.58 1j0sA17 LEU 138 HG -0.21 -0.00 -0.32 -0.04 1.64 1.06 1j0sA17 LEU 138 HD13 0.10 0.02 -0.41 -0.04 0.93 0.60 1j0sA17 LEU 138 HD23 -0.21 -0.02 -0.21 -0.04 0.89 0.41 1j0sA17 LYS 139 H 0.18 0.74 0.31 -0.55 8.42 9.09 1j0sA17 LYS 139 HA 0.35 0.14 0.62 -0.75 4.32 4.68 1j0sA17 LYS 139 HB2 0.16 -0.08 0.05 -0.04 1.87 1.96 1j0sA17 LYS 139 HB3 0.10 0.06 -0.26 -0.04 1.79 1.65 1j0sA17 LYS 139 HG2 0.13 0.03 -0.23 -0.04 1.46 1.35 1j0sA17 LYS 139 HG3 0.13 -0.03 -0.37 -0.04 1.46 1.16 1j0sA17 LYS 139 HD2 0.08 -0.00 -0.22 -0.04 1.69 1.51 1j0sA17 LYS 139 HD3 0.08 -0.00 -0.23 -0.04 1.68 1.48 1j0sA17 LYS 139 HE2 0.07 -0.04 -0.24 -0.04 2.99 2.73 1j0sA17 LYS 139 HE3 0.08 0.03 -0.13 -0.04 2.99 2.94 1j0sA17 LYS 140 H 0.24 0.17 0.09 -0.55 8.42 8.37 1j0sA17 LYS 140 HA 0.15 0.13 1.03 -0.75 4.32 4.87 1j0sA17 LYS 140 HB2 0.03 0.17 0.12 -0.04 1.87 2.14 1j0sA17 LYS 140 HB3 0.02 -0.07 0.22 -0.04 1.79 1.92 1j0sA17 LYS 140 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 1j0sA17 LYS 140 HG3 -0.03 0.20 -0.14 -0.04 1.46 1.45 1j0sA17 LYS 140 HD2 0.14 0.11 0.02 -0.04 1.69 1.92 1j0sA17 LYS 140 HD3 -0.04 -0.10 0.00 -0.04 1.68 1.51 1j0sA17 LYS 140 HE2 -0.31 -0.07 -0.08 -0.04 2.99 2.49 1j0sA17 LYS 140 HE3 -0.10 0.12 -0.08 -0.04 2.99 2.88 1j0sA17 GLU 141 H 0.03 0.18 -0.01 -0.55 8.60 8.26 1j0sA17 GLU 141 HA 0.01 0.05 0.34 -0.75 4.29 3.94 1j0sA17 GLU 141 HB2 -0.03 0.11 0.06 -0.04 2.09 2.18 1j0sA17 GLU 141 HB3 -0.04 -0.07 -0.02 -0.04 1.99 1.82 1j0sA17 GLU 141 HG2 0.00 0.07 -0.05 -0.04 2.34 2.32 1j0sA17 GLU 141 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.25 1j0sA17 ASP 142 H -0.02 0.07 0.16 -0.55 8.40 8.06 1j0sA17 ASP 142 HA -0.03 0.21 0.57 -0.75 4.63 4.62 1j0sA17 ASP 142 HB2 -0.02 -0.03 0.16 -0.04 2.71 2.78 1j0sA17 ASP 142 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.61 1j0sA17 GLU 143 H -0.04 0.04 -0.06 -0.55 8.60 7.99 1j0sA17 GLU 143 HA -0.05 0.24 0.91 -0.75 4.29 4.63 1j0sA17 GLU 143 HB2 -0.05 -0.06 0.02 -0.04 2.09 1.96 1j0sA17 GLU 143 HB3 -0.04 0.02 -0.00 -0.04 1.99 1.93 1j0sA17 GLU 143 HG2 -0.03 0.01 -0.57 -0.04 2.34 1.71 1j0sA17 GLU 143 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.18 1j0sA17 LEU 144 H -0.08 0.25 0.07 -0.55 8.37 8.06 1j0sA17 LEU 144 HA -0.17 0.14 0.39 -0.75 4.35 3.95 1j0sA17 LEU 144 HB2 -0.09 0.01 0.02 -0.04 1.64 1.53 1j0sA17 LEU 144 HB3 -0.18 0.08 0.06 -0.04 1.64 1.57 1j0sA17 LEU 144 HG -0.11 -0.01 0.05 -0.04 1.64 1.53 1j0sA17 LEU 144 HD13 -0.15 0.01 -0.01 -0.04 0.93 0.74 1j0sA17 LEU 144 HD23 -0.23 0.01 -0.14 -0.04 0.89 0.49 1j0sA17 GLY 145 H -0.06 -0.00 -0.36 -0.55 8.43 7.46 1j0sA17 GLY 145 HA2 -0.04 0.25 0.57 -0.51 4.01 4.28 1j0sA17 GLY 145 HA3 -0.04 0.02 0.26 -0.51 4.01 3.74 1j0sA17 ASP 146 H -0.07 0.36 -0.72 -0.55 8.40 7.42 1j0sA17 ASP 146 HA -0.06 0.08 0.66 -0.75 4.63 4.56 1j0sA17 ASP 146 HB2 -0.06 0.16 0.14 -0.04 2.71 2.92 1j0sA17 ASP 146 HB3 -0.07 -0.07 0.10 -0.04 2.70 2.63 1j0sA17 ARG 147 H -0.07 0.22 0.18 -0.55 8.46 8.24 1j0sA17 ARG 147 HA -0.10 0.13 0.33 -0.75 4.34 3.95 1j0sA17 ARG 147 HB2 -0.09 0.03 0.09 -0.04 1.90 1.88 1j0sA17 ARG 147 HB3 -0.07 0.05 0.13 -0.04 1.80 1.88 1j0sA17 ARG 147 HG2 -0.07 0.03 0.09 -0.04 1.67 1.69 1j0sA17 ARG 147 HG3 -0.09 -0.12 0.02 -0.04 1.67 1.44 1j0sA17 ARG 147 HD2 -0.10 -0.02 -0.08 -0.04 3.22 2.99 1j0sA17 ARG 147 HD3 -0.09 0.01 -0.02 -0.04 3.22 3.08 1j0sA17 SER 148 H -0.10 -0.00 -0.42 -0.55 8.46 7.39 1j0sA17 SER 148 HA -0.16 0.04 0.40 -0.75 4.49 4.01 1j0sA17 SER 148 HB2 -0.08 0.07 0.03 -0.04 3.95 3.93 1j0sA17 SER 148 HB3 -0.09 -0.01 0.10 -0.04 3.93 3.89 1j0sA17 ILE 149 H -0.14 0.44 -0.40 -0.55 8.25 7.61 1j0sA17 ILE 149 HA -0.20 0.11 0.92 -0.75 4.18 4.26 1j0sA17 ILE 149 HB 0.02 0.10 0.21 -0.04 1.89 2.18 1j0sA17 ILE 149 HG12 -0.08 -0.15 0.09 -0.04 1.49 1.31 1j0sA17 ILE 149 HG13 -0.08 0.16 -0.12 -0.04 1.21 1.12 1j0sA17 ILE 149 HG23 0.01 -0.07 -0.07 -0.04 0.93 0.75 1j0sA17 ILE 149 HD13 -0.10 0.03 0.04 -0.04 0.88 0.81 1j0sA17 MET 150 H -0.32 0.49 -0.30 -0.55 8.47 7.80 1j0sA17 MET 150 HA -0.16 0.32 1.01 -0.75 4.52 4.93 1j0sA17 MET 150 HB2 -0.14 -0.06 0.15 -0.04 2.15 2.06 1j0sA17 MET 150 HB3 -0.07 -0.06 0.00 -0.04 2.03 1.87 1j0sA17 MET 150 HG2 -0.07 0.15 -0.27 -0.04 2.63 2.40 1j0sA17 MET 150 HG3 -0.10 0.07 -0.39 -0.04 2.56 2.10 1j0sA17 MET 150 HE3 -0.04 -0.06 -0.56 -0.04 2.10 1.39 1j0sA17 PHE 151 H 0.06 0.62 0.36 -0.55 8.34 8.83 1j0sA17 PHE 151 HA 0.07 0.16 0.96 -0.75 4.62 5.06 1j0sA17 PHE 151 HB2 0.38 -0.04 -0.04 -0.04 3.15 3.41 1j0sA17 PHE 151 HB3 0.29 0.07 0.11 -0.04 3.06 3.49 1j0sA17 PHE 151 HD2 0.30 -0.01 -0.04 -0.04 7.28 7.49 1j0sA17 PHE 151 HE2 0.10 -0.00 -0.23 -0.04 7.38 7.21 1j0sA17 PHE 151 HZ 0.15 -0.11 -0.37 -0.04 7.32 6.96 1j0sA17 THR 152 H 0.32 0.67 0.25 -0.55 8.28 8.97 1j0sA17 THR 152 HA 0.12 0.20 0.94 -0.75 4.39 4.89 1j0sA17 THR 152 HB 0.11 -0.08 -0.09 -0.04 4.32 4.22 1j0sA17 THR 152 HG23 0.06 0.03 -0.10 -0.04 1.22 1.16 1j0sA17 VAL 153 H 0.08 0.28 0.15 -0.55 8.24 8.20 1j0sA17 VAL 153 HA 0.10 0.40 1.07 -0.75 4.13 4.94 1j0sA17 VAL 153 HB 0.06 -0.00 -0.01 -0.04 2.12 2.13 1j0sA17 VAL 153 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 1j0sA17 VAL 153 HG23 0.16 0.02 -0.34 -0.04 0.95 0.75 1j0sA17 GLN 154 H 0.05 0.59 0.28 -0.55 8.47 8.85 1j0sA17 GLN 154 HA 0.03 0.18 0.85 -0.75 4.36 4.66 1j0sA17 GLN 154 HB2 0.04 -0.01 -0.17 -0.04 2.15 1.97 1j0sA17 GLN 154 HB3 0.03 0.02 -0.07 -0.04 2.02 1.96 1j0sA17 GLN 154 HG2 0.03 0.05 0.16 -0.04 2.40 2.59 1j0sA17 GLN 154 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.35 1j0sA17 GLN 154 HE21 0.02 -0.03 0.14 -0.04 6.97 7.06 1j0sA17 GLN 154 HE22 0.02 0.04 0.10 -0.04 7.69 7.81 1j0sA17 ASN 155 H 0.02 0.15 0.16 -0.55 8.53 8.31 1j0sA17 ASN 155 HA 0.02 0.16 0.68 -0.75 4.76 4.86 1j0sA17 ASN 155 HB2 0.02 -0.03 0.15 -0.04 2.88 2.98 1j0sA17 ASN 155 HB3 0.01 0.01 -0.09 -0.04 2.79 2.69 1j0sA17 ASN 155 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1j0sA17 ASN 155 HD22 0.01 0.02 -0.04 -0.04 7.74 7.70 1j0sA17 GLU 156 H 0.01 0.64 0.34 -0.55 8.60 9.04 1j0sA17 GLU 156 HA 0.01 0.07 0.60 -0.75 4.29 4.21 1j0sA17 GLU 156 HB2 0.00 -0.04 -0.39 -0.04 2.09 1.61 1j0sA17 GLU 156 HB3 0.00 -0.04 0.18 -0.04 1.99 2.09 1j0sA17 GLU 156 HG2 0.00 0.00 -0.06 -0.04 2.34 2.24 1j0sA17 GLU 156 HG3 -0.01 -0.06 -0.14 -0.04 2.34 2.09 1j0sA17 ASP 157 H 0.01 0.26 0.06 -0.55 8.40 8.18 1j0sA17 ASP 157 HA 0.01 0.19 0.50 -0.75 4.63 4.57 1j0sA17 ASP 157 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1j0sA17 ASP 157 HB3 0.01 0.01 0.05 -0.04 2.70 2.73