============================================================================= 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 4.453 5.079 -23.386 -99.200 -91.000 PHE 2 1.000 2.430 0.667 -15.387 -99.200 -91.000 PHE 21 1.000 -8.474 1.577 9.785 -99.200 -91.000 PHE 30 1.000 1.110 -0.819 8.711 -99.200 -91.000 PHE 47 1.000 -5.868 3.187 3.790 -99.200 -91.000 TYR 52 0.840 -2.556 1.528 -12.695 -99.200 -91.000 PHE 83 1.000 -1.503 8.307 2.308 -99.200 -91.000 PHE 101 1.000 3.315 1.695 -3.593 -99.200 -91.000 PHE 102 1.000 6.355 -3.032 -10.962 -99.200 -91.000 HIS 109 0.900 7.663 -16.575 5.991 -99.200 -91.000 PHE 115 1.000 1.816 -3.380 -1.298 -99.200 -91.000 TYR 120 0.840 15.630 2.137 -8.946 -99.200 -91.000 TYR 123 0.840 15.229 3.783 -1.720 -99.200 -91.000 PHE 124 1.000 11.427 -4.562 -2.709 -99.200 -91.000 PHE 134 1.000 4.016 -0.861 15.340 -99.200 -91.000 PHE 151 1.000 3.826 -3.549 4.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0sA12 TYR 1 HA 0.10 -0.09 0.21 -0.75 4.56 4.02 1j0sA12 TYR 1 HB2 0.11 -0.10 0.17 -0.04 3.06 3.20 1j0sA12 TYR 1 HB3 0.14 0.25 -0.03 -0.04 2.98 3.30 1j0sA12 TYR 1 HD2 0.06 -0.04 0.02 -0.04 7.15 7.15 1j0sA12 TYR 1 HE2 0.03 -0.06 0.01 -0.04 6.85 6.79 1j0sA12 PHE 2 H 0.32 0.20 0.13 -0.55 8.34 8.45 1j0sA12 PHE 2 HA 0.11 0.11 0.64 -0.75 4.62 4.72 1j0sA12 PHE 2 HB2 0.08 0.25 -0.19 -0.04 3.15 3.25 1j0sA12 PHE 2 HB3 0.12 -0.21 -0.09 -0.04 3.06 2.83 1j0sA12 PHE 2 HD2 0.03 0.05 -0.10 -0.04 7.28 7.23 1j0sA12 PHE 2 HE2 -0.12 0.03 0.04 -0.04 7.38 7.29 1j0sA12 PHE 2 HZ -0.21 -0.02 -0.01 -0.04 7.32 7.05 1j0sA12 GLY 3 H 0.10 0.28 0.19 -0.55 8.43 8.46 1j0sA12 GLY 3 HA2 0.15 0.34 1.05 -0.51 4.01 5.04 1j0sA12 GLY 3 HA3 0.07 0.04 0.36 -0.51 4.01 3.96 1j0sA12 LYS 4 H -0.02 0.36 0.29 -0.55 8.42 8.50 1j0sA12 LYS 4 HA -0.50 0.05 0.70 -0.75 4.32 3.81 1j0sA12 LYS 4 HB2 -0.23 0.12 0.14 -0.04 1.87 1.86 1j0sA12 LYS 4 HB3 -0.11 -0.03 0.15 -0.04 1.79 1.75 1j0sA12 LYS 4 HG2 -0.19 -0.02 -0.30 -0.04 1.46 0.91 1j0sA12 LYS 4 HG3 -0.39 0.01 -0.12 -0.04 1.46 0.92 1j0sA12 LYS 4 HD2 -0.10 -0.07 -0.14 -0.04 1.69 1.34 1j0sA12 LYS 4 HD3 -0.11 0.08 -0.11 -0.04 1.68 1.49 1j0sA12 LYS 4 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1j0sA12 LYS 4 HE3 -0.07 0.05 -0.24 -0.04 2.99 2.69 1j0sA12 LEU 5 H -0.17 0.55 0.53 -0.55 8.37 8.74 1j0sA12 LEU 5 HA -0.03 0.10 0.73 -0.75 4.35 4.40 1j0sA12 LEU 5 HB2 0.00 -0.15 -0.48 -0.04 1.64 0.97 1j0sA12 LEU 5 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 1j0sA12 LEU 5 HG -0.00 -0.04 -0.05 -0.04 1.64 1.51 1j0sA12 LEU 5 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 1j0sA12 LEU 5 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1j0sA12 GLU 6 H -0.06 0.53 0.31 -0.55 8.60 8.83 1j0sA12 GLU 6 HA -0.04 0.04 0.43 -0.75 4.29 3.97 1j0sA12 GLU 6 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.05 1j0sA12 GLU 6 HB3 -0.01 0.20 0.14 -0.04 1.99 2.27 1j0sA12 GLU 6 HG2 -0.00 -0.05 -0.44 -0.04 2.34 1.81 1j0sA12 GLU 6 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.20 1j0sA12 SER 7 H -0.02 0.19 0.17 -0.55 8.46 8.26 1j0sA12 SER 7 HA -0.00 0.20 1.15 -0.75 4.49 5.08 1j0sA12 SER 7 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.87 1j0sA12 SER 7 HB3 -0.01 0.00 0.05 -0.04 3.93 3.94 1j0sA12 LYS 8 H 0.02 0.70 0.38 -0.55 8.42 8.96 1j0sA12 LYS 8 HA 0.01 0.14 0.69 -0.75 4.32 4.40 1j0sA12 LYS 8 HB2 0.01 -0.06 0.17 -0.04 1.87 1.96 1j0sA12 LYS 8 HB3 0.01 0.06 -0.19 -0.04 1.79 1.64 1j0sA12 LYS 8 HG2 0.02 0.01 -0.13 -0.04 1.46 1.33 1j0sA12 LYS 8 HG3 0.03 0.01 -0.20 -0.04 1.46 1.26 1j0sA12 LYS 8 HD2 0.02 0.07 -0.14 -0.04 1.69 1.59 1j0sA12 LYS 8 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 1j0sA12 LYS 8 HE2 0.04 0.00 -0.15 -0.04 2.99 2.85 1j0sA12 LYS 8 HE3 0.03 -0.02 -0.13 -0.04 2.99 2.83 1j0sA12 LEU 9 H 0.01 0.23 0.21 -0.55 8.37 8.28 1j0sA12 LEU 9 HA 0.02 0.14 1.04 -0.75 4.35 4.79 1j0sA12 LEU 9 HB2 0.00 0.09 0.23 -0.04 1.64 1.92 1j0sA12 LEU 9 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.56 1j0sA12 LEU 9 HG 0.00 -0.06 -0.16 -0.04 1.64 1.37 1j0sA12 LEU 9 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1j0sA12 LEU 9 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1j0sA12 SER 10 H 0.03 0.33 0.23 -0.55 8.46 8.49 1j0sA12 SER 10 HA 0.03 0.11 1.13 -0.75 4.49 5.01 1j0sA12 SER 10 HB2 0.07 -0.05 -0.05 -0.04 3.95 3.88 1j0sA12 SER 10 HB3 0.06 0.15 0.06 -0.04 3.93 4.15 1j0sA12 VAL 11 H 0.03 0.34 0.01 -0.55 8.24 8.07 1j0sA12 VAL 11 HA -0.00 0.07 0.62 -0.75 4.13 4.06 1j0sA12 VAL 11 HB 0.03 -0.06 0.03 -0.04 2.12 2.09 1j0sA12 VAL 11 HG13 0.03 0.01 -0.17 -0.04 0.97 0.81 1j0sA12 VAL 11 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 1j0sA12 ILE 12 H 0.02 0.15 0.24 -0.55 8.25 8.10 1j0sA12 ILE 12 HA 0.12 0.37 1.09 -0.75 4.18 5.00 1j0sA12 ILE 12 HB 0.06 -0.09 0.24 -0.04 1.89 2.06 1j0sA12 ILE 12 HG12 0.12 0.01 -0.11 -0.04 1.49 1.47 1j0sA12 ILE 12 HG13 0.07 0.05 -0.26 -0.04 1.21 1.03 1j0sA12 ILE 12 HG23 0.05 0.01 -0.07 -0.04 0.93 0.88 1j0sA12 ILE 12 HD13 0.06 0.01 -0.02 -0.04 0.88 0.88 1j0sA12 ARG 13 H 0.14 0.75 0.34 -0.55 8.46 9.13 1j0sA12 ARG 13 HA 0.17 0.33 0.91 -0.75 4.34 4.99 1j0sA12 ARG 13 HB2 0.08 0.03 -0.03 -0.04 1.90 1.94 1j0sA12 ARG 13 HB3 0.05 0.01 -0.07 -0.04 1.80 1.75 1j0sA12 ARG 13 HG2 0.08 0.02 -0.48 -0.04 1.67 1.25 1j0sA12 ARG 13 HG3 0.06 -0.03 -0.31 -0.04 1.67 1.35 1j0sA12 ARG 13 HD2 0.02 -0.09 -0.19 -0.04 3.22 2.92 1j0sA12 ARG 13 HD3 0.02 0.16 -0.33 -0.04 3.22 3.04 1j0sA12 ASN 14 H 0.04 0.21 0.18 -0.55 8.53 8.41 1j0sA12 ASN 14 HA 0.18 0.30 0.93 -0.75 4.76 5.42 1j0sA12 ASN 14 HB2 -0.51 -0.02 0.20 -0.04 2.88 2.51 1j0sA12 ASN 14 HB3 -1.09 0.13 0.00 -0.04 2.79 1.80 1j0sA12 ASN 14 HD21 -0.78 0.10 -0.01 -0.04 7.03 6.30 1j0sA12 ASN 14 HD22 -0.42 0.05 -0.07 -0.04 7.74 7.26 1j0sA12 LEU 15 H -0.21 0.21 0.18 -0.55 8.37 8.00 1j0sA12 LEU 15 HA -0.10 0.18 0.50 -0.75 4.35 4.18 1j0sA12 LEU 15 HB2 -0.15 -0.05 0.08 -0.04 1.64 1.48 1j0sA12 LEU 15 HB3 -0.11 -0.01 0.03 -0.04 1.64 1.52 1j0sA12 LEU 15 HG -0.14 -0.15 -0.20 -0.04 1.64 1.11 1j0sA12 LEU 15 HD13 -0.15 0.01 0.03 -0.04 0.93 0.77 1j0sA12 LEU 15 HD23 -0.25 0.04 0.14 -0.04 0.89 0.78 1j0sA12 ASN 16 H -0.22 0.03 -0.14 -0.55 8.53 7.65 1j0sA12 ASN 16 HA -0.11 0.22 0.58 -0.75 4.76 4.69 1j0sA12 ASN 16 HB2 -0.33 -0.05 -0.02 -0.04 2.88 2.44 1j0sA12 ASN 16 HB3 -0.18 0.05 0.08 -0.04 2.79 2.71 1j0sA12 ASN 16 HD21 -0.31 -0.14 -0.00 -0.04 7.03 6.53 1j0sA12 ASN 16 HD22 -0.17 0.05 -0.07 -0.04 7.74 7.51 1j0sA12 ASP 17 H -0.08 0.25 -0.81 -0.55 8.40 7.22 1j0sA12 ASP 17 HA -0.02 0.09 0.18 -0.75 4.63 4.13 1j0sA12 ASP 17 HB2 -0.03 0.01 -0.29 -0.04 2.71 2.35 1j0sA12 ASP 17 HB3 -0.03 0.15 0.18 -0.04 2.70 2.96 1j0sA12 GLN 18 H -0.06 -0.11 -0.27 -0.55 8.47 7.48 1j0sA12 GLN 18 HA 0.00 0.21 0.74 -0.75 4.36 4.56 1j0sA12 GLN 18 HB2 -0.04 -0.15 -0.12 -0.04 2.15 1.80 1j0sA12 GLN 18 HB3 0.08 0.08 -0.35 -0.04 2.02 1.79 1j0sA12 GLN 18 HG2 -0.05 -0.04 -0.36 -0.04 2.40 1.91 1j0sA12 GLN 18 HG3 -0.09 0.13 -0.47 -0.04 2.39 1.91 1j0sA12 GLN 18 HE21 -0.10 0.05 -0.10 -0.04 6.97 6.78 1j0sA12 GLN 18 HE22 -0.21 -0.00 -0.06 -0.04 7.69 7.38 1j0sA12 VAL 19 H 0.04 0.40 0.28 -0.55 8.24 8.41 1j0sA12 VAL 19 HA 0.17 0.32 0.80 -0.75 4.13 4.67 1j0sA12 VAL 19 HB 0.20 -0.00 -0.01 -0.04 2.12 2.27 1j0sA12 VAL 19 HG13 0.13 0.04 -0.00 -0.04 0.97 1.09 1j0sA12 VAL 19 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.94 1j0sA12 LEU 20 H 0.16 0.56 0.31 -0.55 8.37 8.86 1j0sA12 LEU 20 HA -0.15 0.02 0.38 -0.75 4.35 3.85 1j0sA12 LEU 20 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 1j0sA12 LEU 20 HB3 0.20 -0.06 0.14 -0.04 1.64 1.88 1j0sA12 LEU 20 HG 0.05 0.03 -0.23 -0.04 1.64 1.45 1j0sA12 LEU 20 HD13 -1.13 -0.00 -0.19 -0.04 0.93 -0.43 1j0sA12 LEU 20 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1j0sA12 PHE 21 H 0.15 0.60 0.33 -0.55 8.34 8.87 1j0sA12 PHE 21 HA 0.02 0.11 0.92 -0.75 4.62 4.92 1j0sA12 PHE 21 HB2 -0.01 0.08 0.10 -0.04 3.15 3.27 1j0sA12 PHE 21 HB3 0.00 0.04 -0.01 -0.04 3.06 3.05 1j0sA12 PHE 21 HD2 -0.07 -0.00 -0.51 -0.04 7.28 6.66 1j0sA12 PHE 21 HE2 -0.09 -0.06 -0.13 -0.04 7.38 7.07 1j0sA12 PHE 21 HZ -0.08 -0.04 -0.13 -0.04 7.32 7.02 1j0sA12 ILE 22 H 0.16 0.12 0.14 -0.55 8.25 8.13 1j0sA12 ILE 22 HA -0.07 0.25 0.70 -0.75 4.18 4.31 1j0sA12 ILE 22 HB 0.03 -0.01 0.07 -0.04 1.89 1.93 1j0sA12 ILE 22 HG12 -0.28 -0.02 -0.19 -0.04 1.49 0.96 1j0sA12 ILE 22 HG13 -0.38 -0.01 -0.08 -0.04 1.21 0.70 1j0sA12 ILE 22 HG23 -0.22 -0.06 -0.11 -0.04 0.93 0.51 1j0sA12 ILE 22 HD13 -1.02 -0.01 -0.29 -0.04 0.88 -0.49 1j0sA12 ASP 23 H -0.12 0.14 0.21 -0.55 8.40 8.08 1j0sA12 ASP 23 HA 0.00 0.28 0.88 -0.75 4.63 5.05 1j0sA12 ASP 23 HB2 -0.01 0.22 0.06 -0.04 2.71 2.94 1j0sA12 ASP 23 HB3 -0.04 -0.23 0.07 -0.04 2.70 2.45 1j0sA12 GLN 24 H -0.02 0.21 0.16 -0.55 8.47 8.27 1j0sA12 GLN 24 HA -0.03 0.13 0.40 -0.75 4.36 4.10 1j0sA12 GLN 24 HB2 -0.02 0.00 0.05 -0.04 2.15 2.15 1j0sA12 GLN 24 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1j0sA12 GLN 24 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.42 1j0sA12 GLN 24 HG3 -0.01 0.01 0.09 -0.04 2.39 2.44 1j0sA12 GLN 24 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1j0sA12 GLN 24 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 1j0sA12 GLY 25 H -0.05 -0.05 -0.48 -0.55 8.43 7.31 1j0sA12 GLY 25 HA2 -0.05 0.27 0.79 -0.51 4.01 4.51 1j0sA12 GLY 25 HA3 -0.04 0.02 0.27 -0.51 4.01 3.74 1j0sA12 ASN 26 H -0.14 0.50 -0.36 -0.55 8.53 7.99 1j0sA12 ASN 26 HA -0.42 0.04 0.27 -0.75 4.76 3.89 1j0sA12 ASN 26 HB2 -0.14 0.20 -0.26 -0.04 2.88 2.64 1j0sA12 ASN 26 HB3 -0.39 -0.05 0.23 -0.04 2.79 2.53 1j0sA12 ASN 26 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.89 1j0sA12 ASN 26 HD22 -0.08 0.00 -0.07 -0.04 7.74 7.55 1j0sA12 ARG 27 H -0.15 -0.14 -0.26 -0.55 8.46 7.36 1j0sA12 ARG 27 HA -0.04 0.31 0.76 -0.75 4.34 4.61 1j0sA12 ARG 27 HB2 -0.03 -0.14 -0.00 -0.04 1.90 1.68 1j0sA12 ARG 27 HB3 -0.00 0.09 -0.07 -0.04 1.80 1.78 1j0sA12 ARG 27 HG2 -0.00 0.06 -0.06 -0.04 1.67 1.62 1j0sA12 ARG 27 HG3 -0.04 0.21 -0.34 -0.04 1.67 1.46 1j0sA12 ARG 27 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 1j0sA12 ARG 27 HD3 -0.02 -0.11 -0.05 -0.04 3.22 2.99 1j0sA12 PRO 28 HA -0.05 0.17 0.46 -0.51 4.44 4.51 1j0sA12 PRO 28 HB2 -0.14 -0.02 0.13 -0.04 2.28 2.22 1j0sA12 PRO 28 HB3 0.10 0.03 0.03 -0.04 2.02 2.14 1j0sA12 PRO 28 HG2 0.04 -0.14 0.33 -0.04 2.03 2.22 1j0sA12 PRO 28 HG3 0.10 0.11 0.11 -0.04 2.03 2.31 1j0sA12 PRO 28 HD2 0.06 0.06 0.20 -0.04 3.68 3.97 1j0sA12 PRO 28 HD3 0.25 0.24 0.23 -0.04 3.65 4.32 1j0sA12 LEU 29 H -0.01 0.69 0.39 -0.55 8.37 8.89 1j0sA12 LEU 29 HA 0.04 0.42 0.96 -0.75 4.35 5.00 1j0sA12 LEU 29 HB2 0.07 -0.00 -0.08 -0.04 1.64 1.59 1j0sA12 LEU 29 HB3 0.10 -0.09 -0.06 -0.04 1.64 1.55 1j0sA12 LEU 29 HG 0.01 0.22 -0.12 -0.04 1.64 1.71 1j0sA12 LEU 29 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 1j0sA12 LEU 29 HD23 0.03 0.01 -0.46 -0.04 0.89 0.42 1j0sA12 PHE 30 H 0.30 0.39 0.26 -0.55 8.34 8.73 1j0sA12 PHE 30 HA 0.10 0.19 0.56 -0.75 4.62 4.71 1j0sA12 PHE 30 HB2 0.04 -0.07 0.14 -0.04 3.15 3.21 1j0sA12 PHE 30 HB3 -0.02 -0.05 -0.15 -0.04 3.06 2.81 1j0sA12 PHE 30 HD2 0.15 0.13 -0.16 -0.04 7.28 7.35 1j0sA12 PHE 30 HE2 0.06 0.01 -0.22 -0.04 7.38 7.19 1j0sA12 PHE 30 HZ -0.29 0.05 -0.14 -0.04 7.32 6.89 1j0sA12 GLU 31 H 0.08 0.74 0.27 -0.55 8.60 9.14 1j0sA12 GLU 31 HA -0.00 0.12 0.75 -0.75 4.29 4.40 1j0sA12 GLU 31 HB2 -0.19 0.07 -0.04 -0.04 2.09 1.88 1j0sA12 GLU 31 HB3 -0.21 -0.00 0.11 -0.04 1.99 1.85 1j0sA12 GLU 31 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 1j0sA12 GLU 31 HG3 0.05 0.20 -0.05 -0.04 2.34 2.49 1j0sA12 ASP 32 H -0.11 0.11 0.16 -0.55 8.40 8.01 1j0sA12 ASP 32 HA -0.09 0.13 0.64 -0.75 4.63 4.57 1j0sA12 ASP 32 HB2 -0.06 0.02 0.12 -0.04 2.71 2.75 1j0sA12 ASP 32 HB3 -0.09 -0.06 -0.02 -0.04 2.70 2.49 1j0sA12 MET 33 H -0.07 0.22 0.11 -0.55 8.47 8.18 1j0sA12 MET 33 HA -0.18 0.16 0.89 -0.75 4.52 4.64 1j0sA12 MET 33 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.23 1j0sA12 MET 33 HB3 0.03 0.06 0.09 -0.04 2.03 2.16 1j0sA12 MET 33 HG2 0.11 0.02 -0.06 -0.04 2.63 2.66 1j0sA12 MET 33 HG3 0.08 0.02 -0.16 -0.04 2.56 2.46 1j0sA12 MET 33 HE3 0.08 0.01 -0.08 -0.04 2.10 2.07 1j0sA12 THR 34 H -0.07 0.15 -0.09 -0.55 8.28 7.72 1j0sA12 THR 34 HA -0.02 0.29 0.90 -0.75 4.39 4.81 1j0sA12 THR 34 HB -0.02 -0.04 0.11 -0.04 4.32 4.34 1j0sA12 THR 34 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.10 1j0sA12 ASP 35 H -0.02 0.16 0.14 -0.55 8.40 8.13 1j0sA12 ASP 35 HA -0.00 0.00 0.38 -0.75 4.63 4.26 1j0sA12 ASP 35 HB2 0.02 0.20 -0.30 -0.04 2.71 2.59 1j0sA12 ASP 35 HB3 0.02 -0.07 0.19 -0.04 2.70 2.79 1j0sA12 SER 36 H -0.00 0.03 -0.53 -0.55 8.46 7.40 1j0sA12 SER 36 HA 0.00 0.19 0.37 -0.75 4.49 4.30 1j0sA12 SER 36 HB2 -0.00 -0.07 0.01 -0.04 3.95 3.84 1j0sA12 SER 36 HB3 -0.00 0.06 0.05 -0.04 3.93 3.99 1j0sA12 ASP 37 H -0.00 -0.10 -0.52 -0.55 8.40 7.24 1j0sA12 ASP 37 HA 0.00 0.24 0.71 -0.75 4.63 4.83 1j0sA12 ASP 37 HB2 -0.00 -0.06 0.01 -0.04 2.71 2.62 1j0sA12 ASP 37 HB3 0.00 0.08 0.01 -0.04 2.70 2.75 1j0sA12 CYS 38 H 0.00 -0.03 -0.07 -0.55 8.50 7.86 1j0sA12 CYS 38 HA 0.00 0.22 0.70 -0.75 4.58 4.75 1j0sA12 CYS 38 HB2 0.01 -0.03 0.03 -0.04 2.97 2.94 1j0sA12 CYS 38 HB3 0.01 0.01 0.05 -0.04 2.97 3.00 1j0sA12 ARG 39 H 0.01 0.62 0.06 -0.55 8.46 8.60 1j0sA12 ARG 39 HA 0.01 0.04 0.36 -0.75 4.34 4.00 1j0sA12 ARG 39 HB2 0.01 0.00 0.03 -0.04 1.90 1.90 1j0sA12 ARG 39 HB3 0.01 0.12 0.07 -0.04 1.80 1.96 1j0sA12 ARG 39 HG2 0.00 -0.10 0.05 -0.04 1.67 1.59 1j0sA12 ARG 39 HG3 0.00 0.01 -0.23 -0.04 1.67 1.42 1j0sA12 ARG 39 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.10 1j0sA12 ARG 39 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1j0sA12 ASP 40 H 0.00 0.08 -0.76 -0.55 8.40 7.18 1j0sA12 ASP 40 HA 0.00 0.06 0.36 -0.75 4.63 4.31 1j0sA12 ASP 40 HB2 0.00 0.01 0.02 -0.04 2.71 2.70 1j0sA12 ASP 40 HB3 0.00 0.04 -0.05 -0.04 2.70 2.66 1j0sA12 ASN 41 H 0.00 0.48 -0.34 -0.55 8.53 8.13 1j0sA12 ASN 41 HA 0.00 0.18 0.70 -0.75 4.76 4.88 1j0sA12 ASN 41 HB2 0.00 -0.05 -0.01 -0.04 2.88 2.78 1j0sA12 ASN 41 HB3 0.00 -0.05 0.21 -0.04 2.79 2.91 1j0sA12 ASN 41 HD21 0.00 -0.04 -0.09 -0.04 7.03 6.86 1j0sA12 ASN 41 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1j0sA12 ALA 42 H 0.00 0.28 -0.11 -0.55 8.40 8.03 1j0sA12 ALA 42 HA 0.00 0.14 0.91 -0.75 4.34 4.65 1j0sA12 ALA 42 HB3 0.01 -0.04 -0.11 -0.04 1.41 1.23 1j0sA12 PRO 43 HA -0.01 0.16 0.53 -0.51 4.44 4.62 1j0sA12 PRO 43 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1j0sA12 PRO 43 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 1j0sA12 PRO 43 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 1j0sA12 PRO 43 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 1j0sA12 PRO 43 HD2 0.00 -0.03 0.24 -0.04 3.68 3.86 1j0sA12 PRO 43 HD3 0.00 0.26 0.27 -0.04 3.65 4.14 1j0sA12 ARG 44 H -0.00 0.01 -0.03 -0.55 8.46 7.89 1j0sA12 ARG 44 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1j0sA12 ARG 44 HB2 0.02 -0.05 0.03 -0.04 1.90 1.87 1j0sA12 ARG 44 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.74 1j0sA12 ARG 44 HG2 -0.01 0.03 0.05 -0.04 1.67 1.70 1j0sA12 ARG 44 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1j0sA12 ARG 44 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1j0sA12 ARG 44 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1j0sA12 THR 45 H -0.12 0.22 0.25 -0.55 8.28 8.09 1j0sA12 THR 45 HA -0.09 0.03 0.48 -0.75 4.39 4.05 1j0sA12 THR 45 HB -0.07 0.07 -0.03 -0.04 4.32 4.25 1j0sA12 THR 45 HG23 -0.05 -0.02 0.05 -0.04 1.22 1.16 1j0sA12 ILE 46 H -0.16 0.07 0.10 -0.55 8.25 7.71 1j0sA12 ILE 46 HA -0.75 0.07 0.42 -0.75 4.18 3.16 1j0sA12 ILE 46 HB -0.17 -0.06 0.13 -0.04 1.89 1.75 1j0sA12 ILE 46 HG12 -0.71 0.08 0.26 -0.04 1.49 1.08 1j0sA12 ILE 46 HG13 -0.18 -0.10 0.17 -0.04 1.21 1.07 1j0sA12 ILE 46 HG23 -0.09 0.08 -0.21 -0.04 0.93 0.67 1j0sA12 ILE 46 HD13 -0.10 0.10 0.29 -0.04 0.88 1.13 1j0sA12 PHE 47 H -0.80 0.07 0.22 -0.55 8.34 7.29 1j0sA12 PHE 47 HA -0.07 0.06 0.71 -0.75 4.62 4.57 1j0sA12 PHE 47 HB2 -0.07 -0.01 0.02 -0.04 3.15 3.05 1j0sA12 PHE 47 HB3 -0.04 0.07 -0.23 -0.04 3.06 2.81 1j0sA12 PHE 47 HD2 -0.11 -0.01 -0.00 -0.04 7.28 7.12 1j0sA12 PHE 47 HE2 -0.16 -0.09 -0.15 -0.04 7.38 6.94 1j0sA12 PHE 47 HZ -0.14 -0.21 -0.44 -0.04 7.32 6.48 1j0sA12 ILE 48 H 0.12 0.54 0.46 -0.55 8.25 8.82 1j0sA12 ILE 48 HA 0.04 0.07 0.74 -0.75 4.18 4.27 1j0sA12 ILE 48 HB 0.04 -0.03 0.11 -0.04 1.89 1.97 1j0sA12 ILE 48 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.43 1j0sA12 ILE 48 HG13 0.02 0.04 -0.02 -0.04 1.21 1.20 1j0sA12 ILE 48 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 1j0sA12 ILE 48 HD13 0.04 -0.01 0.07 -0.04 0.88 0.95 1j0sA12 ILE 49 H 0.04 0.76 0.46 -0.55 8.25 8.96 1j0sA12 ILE 49 HA 0.06 0.38 1.08 -0.75 4.18 4.95 1j0sA12 ILE 49 HB 0.06 -0.04 0.08 -0.04 1.89 1.95 1j0sA12 ILE 49 HG12 0.06 -0.08 -0.05 -0.04 1.49 1.37 1j0sA12 ILE 49 HG13 0.08 -0.02 -0.07 -0.04 1.21 1.16 1j0sA12 ILE 49 HG23 0.11 -0.01 -0.17 -0.04 0.93 0.82 1j0sA12 ILE 49 HD13 0.06 0.03 -0.22 -0.04 0.88 0.71 1j0sA12 SER 50 H 0.09 0.63 0.33 -0.55 8.46 8.96 1j0sA12 SER 50 HA 0.02 0.14 1.06 -0.75 4.49 4.95 1j0sA12 SER 50 HB2 0.08 0.05 0.11 -0.04 3.95 4.16 1j0sA12 SER 50 HB3 -0.03 0.02 -0.12 -0.04 3.93 3.76 1j0sA12 MET 51 H 0.01 0.79 0.42 -0.55 8.47 9.14 1j0sA12 MET 51 HA 0.17 0.29 1.01 -0.75 4.52 5.23 1j0sA12 MET 51 HB2 0.03 0.09 0.25 -0.04 2.15 2.48 1j0sA12 MET 51 HB3 0.06 0.03 0.04 -0.04 2.03 2.11 1j0sA12 MET 51 HG2 0.08 0.05 0.02 -0.04 2.63 2.74 1j0sA12 MET 51 HG3 0.09 -0.07 -0.11 -0.04 2.56 2.43 1j0sA12 MET 51 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.03 1j0sA12 TYR 52 H 0.34 0.63 0.30 -0.55 8.29 9.01 1j0sA12 TYR 52 HA 0.05 -0.09 1.02 -0.75 4.56 4.79 1j0sA12 TYR 52 HB2 0.18 -0.05 0.07 -0.04 3.06 3.22 1j0sA12 TYR 52 HB3 0.14 0.09 0.04 -0.04 2.98 3.21 1j0sA12 TYR 52 HD2 0.21 0.05 -0.30 -0.04 7.15 7.08 1j0sA12 TYR 52 HE2 0.05 -0.03 -0.32 -0.04 6.85 6.51 1j0sA12 LYS 53 H 0.05 0.55 0.06 -0.55 8.42 8.54 1j0sA12 LYS 53 HA 0.00 0.09 0.68 -0.75 4.32 4.34 1j0sA12 LYS 53 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.78 1j0sA12 LYS 53 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1j0sA12 LYS 53 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.35 1j0sA12 LYS 53 HG3 -0.03 -0.02 -0.21 -0.04 1.46 1.15 1j0sA12 LYS 53 HD2 -0.02 0.02 -0.13 -0.04 1.69 1.52 1j0sA12 LYS 53 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1j0sA12 LYS 53 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1j0sA12 LYS 53 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.82 1j0sA12 ASP 54 H -0.03 0.32 0.25 -0.55 8.40 8.39 1j0sA12 ASP 54 HA -0.16 0.15 0.79 -0.75 4.63 4.66 1j0sA12 ASP 54 HB2 -0.10 -0.02 0.08 -0.04 2.71 2.62 1j0sA12 ASP 54 HB3 -0.21 0.03 0.04 -0.04 2.70 2.51 1j0sA12 SER 55 H -0.05 0.20 0.06 -0.55 8.46 8.12 1j0sA12 SER 55 HA 0.00 0.18 0.70 -0.75 4.49 4.62 1j0sA12 SER 55 HB2 -0.02 -0.00 0.16 -0.04 3.95 4.05 1j0sA12 SER 55 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 1j0sA12 GLN 56 H 0.05 0.28 -0.54 -0.55 8.47 7.70 1j0sA12 GLN 56 HA 0.05 0.09 0.44 -0.75 4.36 4.18 1j0sA12 GLN 56 HB2 0.19 0.10 0.05 -0.04 2.15 2.45 1j0sA12 GLN 56 HB3 0.14 -0.08 -0.17 -0.04 2.02 1.87 1j0sA12 GLN 56 HG2 0.15 -0.03 -0.05 -0.04 2.40 2.43 1j0sA12 GLN 56 HG3 0.47 0.01 -0.05 -0.04 2.39 2.77 1j0sA12 GLN 56 HE21 0.12 -0.01 -0.00 -0.04 6.97 7.03 1j0sA12 GLN 56 HE22 -0.09 0.00 -0.01 -0.04 7.69 7.55 1j0sA12 PRO 57 HA 0.02 0.10 0.45 -0.51 4.44 4.50 1j0sA12 PRO 57 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1j0sA12 PRO 57 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 1j0sA12 PRO 57 HG2 -0.01 0.00 0.12 -0.04 2.03 2.09 1j0sA12 PRO 57 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1j0sA12 PRO 57 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1j0sA12 PRO 57 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 1j0sA12 ARG 58 H 0.01 0.16 -0.13 -0.55 8.46 7.95 1j0sA12 ARG 58 HA 0.04 0.12 0.67 -0.75 4.34 4.42 1j0sA12 ARG 58 HB2 0.01 -0.05 -0.19 -0.04 1.90 1.63 1j0sA12 ARG 58 HB3 0.01 -0.00 0.13 -0.04 1.80 1.90 1j0sA12 ARG 58 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.60 1j0sA12 ARG 58 HG3 0.04 -0.01 0.00 -0.04 1.67 1.66 1j0sA12 ARG 58 HD2 0.03 0.36 0.21 -0.04 3.22 3.77 1j0sA12 ARG 58 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 1j0sA12 GLY 59 H 0.10 0.18 -0.10 -0.55 8.43 8.07 1j0sA12 GLY 59 HA2 0.21 0.09 0.26 -0.51 4.01 4.06 1j0sA12 GLY 59 HA3 0.27 0.15 0.55 -0.51 4.01 4.48 1j0sA12 MET 60 H 0.22 0.57 0.19 -0.55 8.47 8.90 1j0sA12 MET 60 HA 0.13 0.16 0.92 -0.75 4.52 4.98 1j0sA12 MET 60 HB2 0.09 0.05 0.13 -0.04 2.15 2.37 1j0sA12 MET 60 HB3 0.09 -0.11 0.09 -0.04 2.03 2.06 1j0sA12 MET 60 HG2 0.08 0.05 -0.04 -0.04 2.63 2.68 1j0sA12 MET 60 HG3 0.08 0.04 0.07 -0.04 2.56 2.71 1j0sA12 MET 60 HE3 0.05 -0.01 -0.10 -0.04 2.10 1.99 1j0sA12 ALA 61 H 0.06 0.19 0.25 -0.55 8.40 8.35 1j0sA12 ALA 61 HA -0.24 0.39 0.80 -0.75 4.34 4.54 1j0sA12 ALA 61 HB3 0.08 0.00 0.16 -0.04 1.41 1.61 1j0sA12 VAL 62 H 0.05 0.62 0.51 -0.55 8.24 8.88 1j0sA12 VAL 62 HA 0.22 0.35 0.99 -0.75 4.13 4.94 1j0sA12 VAL 62 HB 0.19 -0.10 -0.00 -0.04 2.12 2.16 1j0sA12 VAL 62 HG13 0.14 -0.02 -0.34 -0.04 0.97 0.71 1j0sA12 VAL 62 HG23 0.34 0.03 -0.13 -0.04 0.95 1.14 1j0sA12 THR 63 H 0.17 0.16 0.19 -0.55 8.28 8.25 1j0sA12 THR 63 HA 0.18 0.27 0.78 -0.75 4.39 4.86 1j0sA12 THR 63 HB 0.11 0.01 -0.08 -0.04 4.32 4.32 1j0sA12 THR 63 HG23 0.04 0.05 -0.37 -0.04 1.22 0.90 1j0sA12 ILE 64 H 0.00 0.26 0.19 -0.55 8.25 8.15 1j0sA12 ILE 64 HA 0.00 0.40 0.97 -0.75 4.18 4.81 1j0sA12 ILE 64 HB -0.28 -0.03 0.15 -0.04 1.89 1.69 1j0sA12 ILE 64 HG12 -0.19 0.03 -0.06 -0.04 1.49 1.23 1j0sA12 ILE 64 HG13 -0.14 -0.11 -0.14 -0.04 1.21 0.77 1j0sA12 ILE 64 HG23 -0.04 0.00 -0.07 -0.04 0.93 0.79 1j0sA12 ILE 64 HD13 -0.95 0.01 -0.04 -0.04 0.88 -0.14 1j0sA12 SER 65 H 0.04 0.68 0.38 -0.55 8.46 9.01 1j0sA12 SER 65 HA -0.06 0.04 1.03 -0.75 4.49 4.75 1j0sA12 SER 65 HB2 0.02 -0.04 -0.08 -0.04 3.95 3.81 1j0sA12 SER 65 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 1j0sA12 VAL 66 H 0.00 0.45 0.30 -0.55 8.24 8.45 1j0sA12 VAL 66 HA 0.23 0.12 0.97 -0.75 4.13 4.70 1j0sA12 VAL 66 HB -0.24 -0.01 0.01 -0.04 2.12 1.84 1j0sA12 VAL 66 HG13 -0.05 0.00 0.03 -0.04 0.97 0.91 1j0sA12 VAL 66 HG23 0.17 -0.01 -0.06 -0.04 0.95 1.01 1j0sA12 LYS 67 H 0.07 0.30 0.21 -0.55 8.42 8.45 1j0sA12 LYS 67 HA 0.02 0.08 0.82 -0.75 4.32 4.48 1j0sA12 LYS 67 HB2 0.02 0.07 0.06 -0.04 1.87 1.97 1j0sA12 LYS 67 HB3 0.01 0.03 -0.08 -0.04 1.79 1.71 1j0sA12 LYS 67 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 1j0sA12 LYS 67 HG3 0.03 -0.01 -0.41 -0.04 1.46 1.03 1j0sA12 LYS 67 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 1j0sA12 LYS 67 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1j0sA12 LYS 67 HE2 0.00 0.03 -0.07 -0.04 2.99 2.92 1j0sA12 LYS 67 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 1j0sA12 CYS 68 H 0.00 0.07 -0.20 -0.55 8.50 7.82 1j0sA12 CYS 68 HA -0.01 0.14 0.35 -0.75 4.58 4.31 1j0sA12 CYS 68 HB2 -0.01 0.31 0.12 -0.04 2.97 3.34 1j0sA12 CYS 68 HB3 -0.01 -0.19 -0.08 -0.04 2.97 2.65 1j0sA12 GLU 69 H -0.01 0.13 0.07 -0.55 8.60 8.24 1j0sA12 GLU 69 HA -0.01 0.22 0.77 -0.75 4.29 4.52 1j0sA12 GLU 69 HB2 -0.02 0.04 -0.04 -0.04 2.09 2.03 1j0sA12 GLU 69 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1j0sA12 GLU 69 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1j0sA12 GLU 69 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1j0sA12 LYS 70 H -0.01 0.00 -0.03 -0.55 8.42 7.83 1j0sA12 LYS 70 HA -0.00 0.10 0.49 -0.75 4.32 4.15 1j0sA12 LYS 70 HB2 -0.01 0.06 -0.09 -0.04 1.87 1.79 1j0sA12 LYS 70 HB3 -0.01 0.15 -0.03 -0.04 1.79 1.86 1j0sA12 LYS 70 HG2 -0.02 0.05 -0.14 -0.04 1.46 1.32 1j0sA12 LYS 70 HG3 -0.02 -0.19 -0.12 -0.04 1.46 1.09 1j0sA12 LYS 70 HD2 -0.01 0.05 -0.26 -0.04 1.69 1.42 1j0sA12 LYS 70 HD3 -0.02 0.03 -0.11 -0.04 1.68 1.55 1j0sA12 LYS 70 HE2 -0.04 -0.09 -0.02 -0.04 2.99 2.79 1j0sA12 LYS 70 HE3 -0.06 -0.00 -0.06 -0.04 2.99 2.83 1j0sA12 ILE 71 H 0.00 0.15 0.04 -0.55 8.25 7.89 1j0sA12 ILE 71 HA 0.01 0.19 0.56 -0.75 4.18 4.19 1j0sA12 ILE 71 HB 0.00 -0.05 0.02 -0.04 1.89 1.83 1j0sA12 ILE 71 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 1j0sA12 ILE 71 HG13 0.00 -0.03 0.04 -0.04 1.21 1.18 1j0sA12 ILE 71 HG23 0.01 0.03 -0.22 -0.04 0.93 0.71 1j0sA12 ILE 71 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 1j0sA12 SER 72 H 0.02 0.65 0.41 -0.55 8.46 9.00 1j0sA12 SER 72 HA 0.03 0.05 0.91 -0.75 4.49 4.73 1j0sA12 SER 72 HB2 0.04 0.01 -0.19 -0.04 3.95 3.77 1j0sA12 SER 72 HB3 0.06 0.01 0.05 -0.04 3.93 4.01 1j0sA12 THR 73 H 0.00 0.58 0.22 -0.55 8.28 8.54 1j0sA12 THR 73 HA -0.06 0.16 1.18 -0.75 4.39 4.91 1j0sA12 THR 73 HB -0.06 -0.06 0.05 -0.04 4.32 4.22 1j0sA12 THR 73 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.03 1j0sA12 LEU 74 H -0.25 0.69 0.33 -0.55 8.37 8.59 1j0sA12 LEU 74 HA -0.95 -0.02 0.51 -0.75 4.35 3.13 1j0sA12 LEU 74 HB2 -0.72 -0.07 0.07 -0.04 1.64 0.88 1j0sA12 LEU 74 HB3 -0.28 0.02 0.25 -0.04 1.64 1.59 1j0sA12 LEU 74 HG -0.24 0.08 -0.27 -0.04 1.64 1.16 1j0sA12 LEU 74 HD13 -0.85 -0.01 -0.13 -0.04 0.93 -0.11 1j0sA12 LEU 74 HD23 -0.44 -0.01 -0.08 -0.04 0.89 0.33 1j0sA12 SER 75 H -0.30 0.43 0.56 -0.55 8.46 8.61 1j0sA12 SER 75 HA -0.19 0.43 0.80 -0.75 4.49 4.78 1j0sA12 SER 75 HB2 -0.15 -0.16 -0.20 -0.04 3.95 3.40 1j0sA12 SER 75 HB3 -0.13 0.02 -0.06 -0.04 3.93 3.71 1j0sA12 CYS 76 H -0.24 0.70 0.26 -0.55 8.50 8.67 1j0sA12 CYS 76 HA -0.11 0.06 1.08 -0.75 4.58 4.85 1j0sA12 CYS 76 HB2 -0.14 0.02 -0.13 -0.04 2.97 2.68 1j0sA12 CYS 76 HB3 -0.08 -0.04 -0.09 -0.04 2.97 2.72 1j0sA12 GLU 77 H -0.10 0.14 -0.00 -0.55 8.60 8.09 1j0sA12 GLU 77 HA -0.10 0.05 0.33 -0.75 4.29 3.82 1j0sA12 GLU 77 HB2 -0.07 -0.02 0.14 -0.04 2.09 2.10 1j0sA12 GLU 77 HB3 -0.07 0.05 0.06 -0.04 1.99 1.99 1j0sA12 GLU 77 HG2 -0.06 0.09 -0.06 -0.04 2.34 2.27 1j0sA12 GLU 77 HG3 -0.08 -0.08 0.08 -0.04 2.34 2.21 1j0sA12 ASN 78 H -0.09 -0.05 0.09 -0.55 8.53 7.93 1j0sA12 ASN 78 HA -0.11 0.26 0.82 -0.75 4.76 4.98 1j0sA12 ASN 78 HB2 -0.06 0.02 0.06 -0.04 2.88 2.86 1j0sA12 ASN 78 HB3 -0.08 -0.18 0.21 -0.04 2.79 2.70 1j0sA12 ASN 78 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 1j0sA12 ASN 78 HD22 0.01 0.03 -0.03 -0.04 7.74 7.70 1j0sA12 LYS 79 H -0.15 -0.06 0.17 -0.55 8.42 7.82 1j0sA12 LYS 79 HA -0.65 0.27 0.82 -0.75 4.32 4.01 1j0sA12 LYS 79 HB2 -0.24 0.08 0.11 -0.04 1.87 1.77 1j0sA12 LYS 79 HB3 -0.50 0.05 -0.03 -0.04 1.79 1.27 1j0sA12 LYS 79 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.40 1j0sA12 LYS 79 HG3 -0.11 -0.14 0.06 -0.04 1.46 1.23 1j0sA12 LYS 79 HD2 -0.05 -0.07 -0.02 -0.04 1.69 1.50 1j0sA12 LYS 79 HD3 -0.07 0.09 -0.36 -0.04 1.68 1.30 1j0sA12 LYS 79 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1j0sA12 LYS 79 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1j0sA12 ILE 80 H -0.12 -0.21 0.10 -0.55 8.25 7.47 1j0sA12 ILE 80 HA -0.04 0.24 0.91 -0.75 4.18 4.53 1j0sA12 ILE 80 HB -0.04 -0.00 -0.04 -0.04 1.89 1.77 1j0sA12 ILE 80 HG12 -0.03 0.10 -0.06 -0.04 1.49 1.46 1j0sA12 ILE 80 HG13 -0.06 -0.25 0.08 -0.04 1.21 0.94 1j0sA12 ILE 80 HG23 -0.00 0.06 0.12 -0.04 0.93 1.07 1j0sA12 ILE 80 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85 1j0sA12 ILE 81 H -0.01 0.19 0.21 -0.55 8.25 8.10 1j0sA12 ILE 81 HA -0.06 0.21 1.05 -0.75 4.18 4.63 1j0sA12 ILE 81 HB 0.01 0.06 0.17 -0.04 1.89 2.08 1j0sA12 ILE 81 HG12 0.01 -0.25 -0.25 -0.04 1.49 0.97 1j0sA12 ILE 81 HG13 0.04 0.03 -0.27 -0.04 1.21 0.97 1j0sA12 ILE 81 HG23 -0.09 0.04 -0.15 -0.04 0.93 0.68 1j0sA12 ILE 81 HD13 0.04 0.06 -0.27 -0.04 0.88 0.67 1j0sA12 SER 82 H -0.10 0.86 0.42 -0.55 8.46 9.09 1j0sA12 SER 82 HA 0.07 0.15 0.83 -0.75 4.49 4.78 1j0sA12 SER 82 HB2 -0.04 -0.09 -0.06 -0.04 3.95 3.72 1j0sA12 SER 82 HB3 0.00 0.05 -0.06 -0.04 3.93 3.88 1j0sA12 PHE 83 H 0.23 0.19 0.18 -0.55 8.34 8.39 1j0sA12 PHE 83 HA -0.08 0.15 0.85 -0.75 4.62 4.78 1j0sA12 PHE 83 HB2 -0.08 0.04 0.18 -0.04 3.15 3.26 1j0sA12 PHE 83 HB3 -0.09 -0.05 -0.10 -0.04 3.06 2.78 1j0sA12 PHE 83 HD2 -0.13 -0.04 -0.12 -0.04 7.28 6.95 1j0sA12 PHE 83 HE2 -0.33 -0.02 -0.11 -0.04 7.38 6.88 1j0sA12 PHE 83 HZ -0.40 -0.03 -0.17 -0.04 7.32 6.68 1j0sA12 LYS 84 H -0.06 0.67 0.33 -0.55 8.42 8.81 1j0sA12 LYS 84 HA 0.01 0.13 0.91 -0.75 4.32 4.61 1j0sA12 LYS 84 HB2 -0.06 0.07 0.14 -0.04 1.87 1.98 1j0sA12 LYS 84 HB3 -0.03 0.03 -0.08 -0.04 1.79 1.66 1j0sA12 LYS 84 HG2 -0.05 -0.04 -0.08 -0.04 1.46 1.25 1j0sA12 LYS 84 HG3 -0.03 0.02 -0.04 -0.04 1.46 1.37 1j0sA12 LYS 84 HD2 -0.02 0.11 -0.43 -0.04 1.69 1.31 1j0sA12 LYS 84 HD3 -0.06 0.06 -0.40 -0.04 1.68 1.24 1j0sA12 LYS 84 HE2 -0.07 0.00 -0.18 -0.04 2.99 2.70 1j0sA12 LYS 84 HE3 -0.05 -0.01 -0.11 -0.04 2.99 2.78 1j0sA12 GLU 85 H 0.01 0.18 0.10 -0.55 8.60 8.35 1j0sA12 GLU 85 HA 0.02 0.07 0.56 -0.75 4.29 4.18 1j0sA12 GLU 85 HB2 -0.00 -0.03 0.20 -0.04 2.09 2.22 1j0sA12 GLU 85 HB3 0.00 0.05 0.01 -0.04 1.99 2.02 1j0sA12 GLU 85 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 1j0sA12 GLU 85 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 1j0sA12 MET 86 H 0.00 0.22 0.34 -0.55 8.47 8.48 1j0sA12 MET 86 HA -0.00 -0.02 0.45 -0.75 4.52 4.19 1j0sA12 MET 86 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.08 1j0sA12 MET 86 HB3 -0.01 0.14 -0.13 -0.04 2.03 1.98 1j0sA12 MET 86 HG2 -0.03 -0.08 -0.39 -0.04 2.63 2.10 1j0sA12 MET 86 HG3 -0.02 0.02 -0.03 -0.04 2.56 2.49 1j0sA12 MET 86 HE3 -0.01 0.04 -0.34 -0.04 2.10 1.75 1j0sA12 ASN 87 H 0.00 0.08 0.06 -0.55 8.53 8.12 1j0sA12 ASN 87 HA 0.01 0.09 0.40 -0.75 4.76 4.50 1j0sA12 ASN 87 HB2 0.00 -0.07 0.08 -0.04 2.88 2.85 1j0sA12 ASN 87 HB3 0.00 0.05 -0.09 -0.04 2.79 2.72 1j0sA12 ASN 87 HD21 0.00 0.16 -0.11 -0.04 7.03 7.05 1j0sA12 ASN 87 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.61 1j0sA12 PRO 88 HA 0.06 0.05 0.28 -0.51 4.44 4.31 1j0sA12 PRO 88 HB2 0.02 0.10 -0.10 -0.04 2.28 2.25 1j0sA12 PRO 88 HB3 0.09 0.01 -0.00 -0.04 2.02 2.07 1j0sA12 PRO 88 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 1j0sA12 PRO 88 HG3 0.02 0.02 -0.02 -0.04 2.03 2.01 1j0sA12 PRO 88 HD2 0.01 0.02 0.14 -0.04 3.68 3.80 1j0sA12 PRO 88 HD3 0.02 0.16 0.07 -0.04 3.65 3.87 1j0sA12 PRO 89 HA 0.03 0.10 0.39 -0.51 4.44 4.45 1j0sA12 PRO 89 HB2 0.07 -0.06 -0.13 -0.04 2.28 2.13 1j0sA12 PRO 89 HB3 0.03 0.06 0.03 -0.04 2.02 2.10 1j0sA12 PRO 89 HG2 0.19 0.02 -0.22 -0.04 2.03 1.98 1j0sA12 PRO 89 HG3 0.04 -0.00 -0.07 -0.04 2.03 1.96 1j0sA12 PRO 89 HD2 0.19 0.07 0.05 -0.04 3.68 3.95 1j0sA12 PRO 89 HD3 0.05 0.19 0.08 -0.04 3.65 3.92 1j0sA12 ASP 90 H 0.04 0.07 0.11 -0.55 8.40 8.07 1j0sA12 ASP 90 HA -0.03 0.20 0.79 -0.75 4.63 4.84 1j0sA12 ASP 90 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 1j0sA12 ASP 90 HB3 0.00 0.02 0.07 -0.04 2.70 2.76 1j0sA12 ASN 91 H 0.07 0.01 0.06 -0.55 8.53 8.12 1j0sA12 ASN 91 HA 0.16 0.43 0.95 -0.75 4.76 5.55 1j0sA12 ASN 91 HB2 0.11 0.10 0.03 -0.04 2.88 3.09 1j0sA12 ASN 91 HB3 0.07 0.01 -0.06 -0.04 2.79 2.77 1j0sA12 ASN 91 HD21 0.04 -0.01 -0.03 -0.04 7.03 6.99 1j0sA12 ASN 91 HD22 0.04 0.00 0.04 -0.04 7.74 7.78 1j0sA12 ILE 92 H 0.25 0.42 -0.02 -0.55 8.25 8.35 1j0sA12 ILE 92 HA 0.04 0.03 0.78 -0.75 4.18 4.27 1j0sA12 ILE 92 HB 0.04 0.13 -0.05 -0.04 1.89 1.97 1j0sA12 ILE 92 HG12 0.03 -0.03 -0.21 -0.04 1.49 1.24 1j0sA12 ILE 92 HG13 0.24 -0.02 -0.35 -0.04 1.21 1.03 1j0sA12 ILE 92 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 1j0sA12 ILE 92 HD13 -0.30 0.00 -0.17 -0.04 0.88 0.36 1j0sA12 LYS 93 H -0.03 0.08 0.14 -0.55 8.42 8.05 1j0sA12 LYS 93 HA -0.22 0.13 0.43 -0.75 4.32 3.91 1j0sA12 LYS 93 HB2 -0.18 -0.08 0.09 -0.04 1.87 1.66 1j0sA12 LYS 93 HB3 -0.34 0.03 0.04 -0.04 1.79 1.48 1j0sA12 LYS 93 HG2 -0.07 0.02 0.03 -0.04 1.46 1.40 1j0sA12 LYS 93 HG3 -0.03 0.05 0.04 -0.04 1.46 1.48 1j0sA12 LYS 93 HD2 -0.03 0.04 0.07 -0.04 1.69 1.73 1j0sA12 LYS 93 HD3 -0.06 -0.09 0.14 -0.04 1.68 1.63 1j0sA12 LYS 93 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.92 1j0sA12 LYS 93 HE3 -0.09 -0.01 0.03 -0.04 2.99 2.88 1j0sA12 ASP 94 H -0.13 -0.06 -0.05 -0.55 8.40 7.62 1j0sA12 ASP 94 HA -0.12 0.07 0.34 -0.75 4.63 4.17 1j0sA12 ASP 94 HB2 -0.13 -0.04 -0.11 -0.04 2.71 2.38 1j0sA12 ASP 94 HB3 -0.09 -0.04 -0.04 -0.04 2.70 2.49 1j0sA12 THR 95 H 0.01 0.07 0.12 -0.55 8.28 7.92 1j0sA12 THR 95 HA 0.28 0.29 0.57 -0.75 4.39 4.76 1j0sA12 THR 95 HB 0.11 -0.01 0.02 -0.04 4.32 4.40 1j0sA12 THR 95 HG23 0.23 0.03 0.07 -0.04 1.22 1.51 1j0sA12 LYS 96 H -0.06 -0.03 -0.17 -0.55 8.42 7.60 1j0sA12 LYS 96 HA -0.20 0.22 0.72 -0.75 4.32 4.30 1j0sA12 LYS 96 HB2 -0.05 -0.13 -0.47 -0.04 1.87 1.17 1j0sA12 LYS 96 HB3 0.06 0.46 -0.49 -0.04 1.79 1.78 1j0sA12 LYS 96 HG2 -0.03 -0.06 0.11 -0.04 1.46 1.43 1j0sA12 LYS 96 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 1j0sA12 LYS 96 HD2 0.08 0.20 -0.20 -0.04 1.69 1.72 1j0sA12 LYS 96 HD3 0.02 -0.21 0.04 -0.04 1.68 1.48 1j0sA12 LYS 96 HE2 0.06 0.01 0.01 -0.04 2.99 3.02 1j0sA12 LYS 96 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1j0sA12 SER 97 H -0.44 0.22 -0.01 -0.55 8.46 7.67 1j0sA12 SER 97 HA -0.21 0.15 0.71 -0.75 4.49 4.39 1j0sA12 SER 97 HB2 -0.43 0.12 -0.00 -0.04 3.95 3.60 1j0sA12 SER 97 HB3 -0.31 -0.23 0.00 -0.04 3.93 3.35 1j0sA12 ASP 98 H -0.18 0.13 0.16 -0.55 8.40 7.96 1j0sA12 ASP 98 HA -0.25 0.27 0.47 -0.75 4.63 4.37 1j0sA12 ASP 98 HB2 -0.17 -0.12 -0.08 -0.04 2.71 2.30 1j0sA12 ASP 98 HB3 -0.15 0.09 0.05 -0.04 2.70 2.66 1j0sA12 ILE 99 H -0.23 -0.09 -0.28 -0.55 8.25 7.10 1j0sA12 ILE 99 HA -0.20 0.35 0.66 -0.75 4.18 4.24 1j0sA12 ILE 99 HB -0.07 0.03 -0.07 -0.04 1.89 1.73 1j0sA12 ILE 99 HG12 -0.17 -0.15 -0.02 -0.04 1.49 1.11 1j0sA12 ILE 99 HG13 -0.23 0.07 -0.17 -0.04 1.21 0.84 1j0sA12 ILE 99 HG23 -0.10 -0.00 -0.18 -0.04 0.93 0.61 1j0sA12 ILE 99 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.72 1j0sA12 ILE 100 H -0.37 -0.20 -0.24 -0.55 8.25 6.89 1j0sA12 ILE 100 HA -0.34 0.13 0.45 -0.75 4.18 3.66 1j0sA12 ILE 100 HB -0.49 -0.01 0.15 -0.04 1.89 1.50 1j0sA12 ILE 100 HG12 -0.55 -0.18 0.01 -0.04 1.49 0.73 1j0sA12 ILE 100 HG13 -1.03 0.01 -0.04 -0.04 1.21 0.11 1j0sA12 ILE 100 HG23 -0.58 0.02 -0.07 -0.04 0.93 0.26 1j0sA12 ILE 100 HD13 -1.11 0.02 -0.10 -0.04 0.88 -0.35 1j0sA12 PHE 101 H -0.07 0.41 0.46 -0.55 8.34 8.59 1j0sA12 PHE 101 HA -0.04 0.25 0.90 -0.75 4.62 4.98 1j0sA12 PHE 101 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 1j0sA12 PHE 101 HB3 0.33 -0.11 -0.07 -0.04 3.06 3.17 1j0sA12 PHE 101 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.22 1j0sA12 PHE 101 HE2 -0.14 0.11 -0.03 -0.04 7.38 7.28 1j0sA12 PHE 101 HZ -0.18 -0.09 -0.16 -0.04 7.32 6.84 1j0sA12 PHE 102 H 0.37 0.62 0.12 -0.55 8.34 8.90 1j0sA12 PHE 102 HA 0.14 0.36 0.90 -0.75 4.62 5.26 1j0sA12 PHE 102 HB2 0.02 0.10 -0.06 -0.04 3.15 3.16 1j0sA12 PHE 102 HB3 0.06 -0.04 0.04 -0.04 3.06 3.07 1j0sA12 PHE 102 HD2 0.03 -0.03 -0.38 -0.04 7.28 6.87 1j0sA12 PHE 102 HE2 0.07 0.14 -0.07 -0.04 7.38 7.48 1j0sA12 PHE 102 HZ 0.18 0.01 -0.05 -0.04 7.32 7.42 1j0sA12 GLN 103 H 0.16 0.68 0.20 -0.55 8.47 8.97 1j0sA12 GLN 103 HA -0.15 0.20 0.52 -0.75 4.36 4.17 1j0sA12 GLN 103 HB2 -0.05 0.03 0.01 -0.04 2.15 2.10 1j0sA12 GLN 103 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 1j0sA12 GLN 103 HG2 -0.22 -0.04 -0.21 -0.04 2.40 1.89 1j0sA12 GLN 103 HG3 -0.95 -0.01 -0.21 -0.04 2.39 1.17 1j0sA12 GLN 103 HE21 0.09 0.01 -0.14 -0.04 6.97 6.88 1j0sA12 GLN 103 HE22 0.13 -0.00 -0.15 -0.04 7.69 7.63 1j0sA12 ARG 104 H -0.02 0.30 0.33 -0.55 8.46 8.52 1j0sA12 ARG 104 HA 0.06 0.08 0.92 -0.75 4.34 4.64 1j0sA12 ARG 104 HB2 0.16 0.02 0.18 -0.04 1.90 2.22 1j0sA12 ARG 104 HB3 0.09 0.07 0.01 -0.04 1.80 1.93 1j0sA12 ARG 104 HG2 0.16 -0.02 -0.65 -0.04 1.67 1.13 1j0sA12 ARG 104 HG3 0.18 0.02 -0.10 -0.04 1.67 1.73 1j0sA12 ARG 104 HD2 0.09 -0.04 -0.05 -0.04 3.22 3.18 1j0sA12 ARG 104 HD3 0.09 0.12 -0.73 -0.04 3.22 2.66 1j0sA12 SER 105 H 0.03 0.10 0.11 -0.55 8.46 8.15 1j0sA12 SER 105 HA 0.00 0.25 0.63 -0.75 4.49 4.62 1j0sA12 SER 105 HB2 0.02 0.06 -0.04 -0.04 3.95 3.95 1j0sA12 SER 105 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 1j0sA12 VAL 106 H 0.02 0.45 0.13 -0.55 8.24 8.29 1j0sA12 VAL 106 HA 0.02 0.22 0.80 -0.75 4.13 4.42 1j0sA12 VAL 106 HB 0.04 -0.17 -0.03 -0.04 2.12 1.92 1j0sA12 VAL 106 HG13 0.10 0.05 -0.13 -0.04 0.97 0.95 1j0sA12 VAL 106 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.64 1j0sA12 PRO 107 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1j0sA12 PRO 107 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.24 1j0sA12 PRO 107 HB3 0.00 0.05 0.05 -0.04 2.02 2.07 1j0sA12 PRO 107 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 1j0sA12 PRO 107 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 1j0sA12 PRO 107 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1j0sA12 PRO 107 HD3 0.01 0.27 0.18 -0.04 3.65 4.07 1j0sA12 GLY 108 H -0.03 0.13 0.14 -0.55 8.43 8.13 1j0sA12 GLY 108 HA2 -0.09 0.01 0.34 -0.51 4.01 3.76 1j0sA12 GLY 108 HA3 -0.15 0.04 0.39 -0.51 4.01 3.78 1j0sA12 HIS 109 H 0.02 0.19 -0.12 -0.55 8.41 7.95 1j0sA12 HIS 109 HA -0.01 0.08 0.44 -0.75 4.63 4.39 1j0sA12 HIS 109 HB2 -0.02 0.14 -0.43 -0.04 3.26 2.92 1j0sA12 HIS 109 HB3 -0.01 -0.22 -0.01 -0.04 3.20 2.92 1j0sA12 HIS 109 HD2 -0.03 0.03 -0.17 -0.04 6.97 6.75 1j0sA12 HIS 109 HE1 -0.02 -0.07 0.05 -0.04 7.75 7.66 1j0sA12 ASP 110 H 0.13 0.10 0.06 -0.55 8.40 8.15 1j0sA12 ASP 110 HA 0.04 0.11 0.48 -0.75 4.63 4.51 1j0sA12 ASP 110 HB2 0.01 -0.09 0.17 -0.04 2.71 2.76 1j0sA12 ASP 110 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1j0sA12 ASN 111 H 0.01 0.06 -0.05 -0.55 8.53 8.01 1j0sA12 ASN 111 HA 0.03 0.18 0.54 -0.75 4.76 4.75 1j0sA12 ASN 111 HB2 0.02 -0.01 -0.30 -0.04 2.88 2.55 1j0sA12 ASN 111 HB3 0.02 -0.03 0.20 -0.04 2.79 2.93 1j0sA12 ASN 111 HD21 0.02 -0.03 0.04 -0.04 7.03 7.01 1j0sA12 ASN 111 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1j0sA12 LYS 112 H 0.02 0.19 0.06 -0.55 8.42 8.13 1j0sA12 LYS 112 HA 0.00 0.29 0.98 -0.75 4.32 4.84 1j0sA12 LYS 112 HB2 -0.03 -0.01 0.00 -0.04 1.87 1.79 1j0sA12 LYS 112 HB3 -0.06 0.08 0.09 -0.04 1.79 1.87 1j0sA12 LYS 112 HG2 -0.07 -0.18 -0.09 -0.04 1.46 1.07 1j0sA12 LYS 112 HG3 -0.23 0.04 -0.07 -0.04 1.46 1.15 1j0sA12 LYS 112 HD2 -0.03 0.16 -0.28 -0.04 1.69 1.50 1j0sA12 LYS 112 HD3 -0.09 -0.10 -0.15 -0.04 1.68 1.29 1j0sA12 LYS 112 HE2 -0.12 0.03 -0.21 -0.04 2.99 2.65 1j0sA12 LYS 112 HE3 -0.05 0.03 -0.32 -0.04 2.99 2.61 1j0sA12 MET 113 H 0.01 0.66 0.38 -0.55 8.47 8.97 1j0sA12 MET 113 HA -0.02 0.23 0.65 -0.75 4.52 4.62 1j0sA12 MET 113 HB2 -0.08 -0.01 -0.16 -0.04 2.15 1.86 1j0sA12 MET 113 HB3 -0.22 -0.07 -0.16 -0.04 2.03 1.53 1j0sA12 MET 113 HG2 -0.06 -0.03 -0.20 -0.04 2.63 2.30 1j0sA12 MET 113 HG3 -0.02 0.18 -0.16 -0.04 2.56 2.51 1j0sA12 MET 113 HE3 0.01 0.01 -0.16 -0.04 2.10 1.92 1j0sA12 GLN 114 H -0.03 0.31 0.22 -0.55 8.47 8.43 1j0sA12 GLN 114 HA 0.14 0.22 1.08 -0.75 4.36 5.04 1j0sA12 GLN 114 HB2 0.06 0.08 0.04 -0.04 2.15 2.29 1j0sA12 GLN 114 HB3 0.34 -0.03 0.06 -0.04 2.02 2.35 1j0sA12 GLN 114 HG2 0.20 -0.06 0.01 -0.04 2.40 2.51 1j0sA12 GLN 114 HG3 0.06 0.32 0.21 -0.04 2.39 2.93 1j0sA12 GLN 114 HE21 -0.30 0.14 0.06 -0.04 6.97 6.83 1j0sA12 GLN 114 HE22 -0.71 -0.07 -0.00 -0.04 7.69 6.87 1j0sA12 PHE 115 H 0.43 0.26 0.14 -0.55 8.34 8.62 1j0sA12 PHE 115 HA 0.21 0.11 0.55 -0.75 4.62 4.73 1j0sA12 PHE 115 HB2 0.16 0.02 0.21 -0.04 3.15 3.50 1j0sA12 PHE 115 HB3 0.04 0.06 0.00 -0.04 3.06 3.12 1j0sA12 PHE 115 HD2 0.12 0.04 -0.11 -0.04 7.28 7.30 1j0sA12 PHE 115 HE2 -0.02 -0.00 -0.16 -0.04 7.38 7.16 1j0sA12 PHE 115 HZ -0.03 0.00 -0.16 -0.04 7.32 7.10 1j0sA12 GLU 116 H 0.24 0.80 0.30 -0.55 8.60 9.39 1j0sA12 GLU 116 HA -0.75 0.11 0.83 -0.75 4.29 3.73 1j0sA12 GLU 116 HB2 -0.21 -0.01 0.11 -0.04 2.09 1.94 1j0sA12 GLU 116 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 1j0sA12 GLU 116 HG2 -0.38 0.22 0.08 -0.04 2.34 2.22 1j0sA12 GLU 116 HG3 -1.61 -0.02 0.15 -0.04 2.34 0.81 1j0sA12 SER 117 H -0.34 0.35 0.32 -0.55 8.46 8.24 1j0sA12 SER 117 HA -0.15 0.09 0.48 -0.75 4.49 4.16 1j0sA12 SER 117 HB2 -0.26 -0.17 0.11 -0.04 3.95 3.59 1j0sA12 SER 117 HB3 -0.19 0.03 0.12 -0.04 3.93 3.84 1j0sA12 SER 118 H -0.21 0.24 0.16 -0.55 8.46 8.11 1j0sA12 SER 118 HA 0.30 0.08 0.25 -0.75 4.49 4.37 1j0sA12 SER 118 HB2 -0.16 -0.20 0.05 -0.04 3.95 3.60 1j0sA12 SER 118 HB3 -0.29 0.21 0.02 -0.04 3.93 3.82 1j0sA12 SER 119 H -0.09 0.02 -0.23 -0.55 8.46 7.61 1j0sA12 SER 119 HA 0.10 0.06 0.40 -0.75 4.49 4.30 1j0sA12 SER 119 HB2 -0.05 0.04 0.08 -0.04 3.95 3.98 1j0sA12 SER 119 HB3 -0.28 -0.11 0.09 -0.04 3.93 3.59 1j0sA12 TYR 120 H -0.36 0.08 -0.01 -0.55 8.29 7.45 1j0sA12 TYR 120 HA -0.07 0.27 0.50 -0.75 4.56 4.51 1j0sA12 TYR 120 HB2 -0.01 -0.16 0.15 -0.04 3.06 3.00 1j0sA12 TYR 120 HB3 -0.01 0.18 -0.03 -0.04 2.98 3.07 1j0sA12 TYR 120 HD2 0.01 0.01 -0.25 -0.04 7.15 6.88 1j0sA12 TYR 120 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 1j0sA12 GLU 121 H 0.18 0.19 0.10 -0.55 8.60 8.52 1j0sA12 GLU 121 HA -0.14 0.21 0.68 -0.75 4.29 4.29 1j0sA12 GLU 121 HB2 0.37 0.02 0.19 -0.04 2.09 2.63 1j0sA12 GLU 121 HB3 0.13 0.07 0.09 -0.04 1.99 2.25 1j0sA12 GLU 121 HG2 0.16 -0.07 0.03 -0.04 2.34 2.41 1j0sA12 GLU 121 HG3 0.14 0.01 -0.01 -0.04 2.34 2.44 1j0sA12 GLY 122 H -0.07 0.07 -0.69 -0.55 8.43 7.19 1j0sA12 GLY 122 HA2 0.10 0.12 0.47 -0.51 4.01 4.19 1j0sA12 GLY 122 HA3 0.19 -0.01 0.24 -0.51 4.01 3.92 1j0sA12 TYR 123 H -0.09 0.17 -0.27 -0.55 8.29 7.55 1j0sA12 TYR 123 HA 0.11 0.13 0.51 -0.75 4.56 4.55 1j0sA12 TYR 123 HB2 -0.16 -0.06 -0.10 -0.04 3.06 2.70 1j0sA12 TYR 123 HB3 -0.02 0.01 -0.17 -0.04 2.98 2.76 1j0sA12 TYR 123 HD2 -0.04 -0.11 -0.25 -0.04 7.15 6.71 1j0sA12 TYR 123 HE2 0.04 -0.06 -0.02 -0.04 6.85 6.77 1j0sA12 PHE 124 H 0.37 0.54 0.18 -0.55 8.34 8.88 1j0sA12 PHE 124 HA 0.20 0.20 1.00 -0.75 4.62 5.26 1j0sA12 PHE 124 HB2 0.09 -0.06 0.09 -0.04 3.15 3.23 1j0sA12 PHE 124 HB3 0.13 0.09 -0.03 -0.04 3.06 3.21 1j0sA12 PHE 124 HD2 0.09 -0.04 -0.32 -0.04 7.28 6.97 1j0sA12 PHE 124 HE2 0.06 0.07 -0.04 -0.04 7.38 7.42 1j0sA12 PHE 124 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 1j0sA12 LEU 125 H 0.36 0.65 0.29 -0.55 8.37 9.12 1j0sA12 LEU 125 HA 0.27 0.07 0.64 -0.75 4.35 4.57 1j0sA12 LEU 125 HB2 0.41 0.05 0.27 -0.04 1.64 2.33 1j0sA12 LEU 125 HB3 0.40 -0.03 0.03 -0.04 1.64 1.99 1j0sA12 LEU 125 HG 0.38 0.01 -0.07 -0.04 1.64 1.91 1j0sA12 LEU 125 HD13 -0.50 -0.02 -0.08 -0.04 0.93 0.29 1j0sA12 LEU 125 HD23 0.13 -0.00 -0.27 -0.04 0.89 0.70 1j0sA12 ALA 126 H 0.25 0.52 0.52 -0.55 8.40 9.14 1j0sA12 ALA 126 HA 0.15 0.23 0.97 -0.75 4.34 4.93 1j0sA12 ALA 126 HB3 0.13 -0.01 -0.03 -0.04 1.41 1.47 1j0sA12 CYS 127 H 0.12 0.27 0.21 -0.55 8.50 8.55 1j0sA12 CYS 127 HA 0.37 0.18 0.98 -0.75 4.58 5.36 1j0sA12 CYS 127 HB2 0.35 0.02 -0.05 -0.04 2.97 3.25 1j0sA12 CYS 127 HB3 0.11 0.06 0.13 -0.04 2.97 3.23 1j0sA12 GLU 128 H 0.24 0.77 0.23 -0.55 8.60 9.30 1j0sA12 GLU 128 HA 0.09 0.12 0.95 -0.75 4.29 4.69 1j0sA12 GLU 128 HB2 0.11 0.01 -0.12 -0.04 2.09 2.04 1j0sA12 GLU 128 HB3 0.08 -0.03 0.03 -0.04 1.99 2.02 1j0sA12 GLU 128 HG2 0.03 -0.01 -0.14 -0.04 2.34 2.18 1j0sA12 GLU 128 HG3 0.05 -0.01 0.04 -0.04 2.34 2.38 1j0sA12 LYS 129 H -0.01 0.17 0.09 -0.55 8.42 8.13 1j0sA12 LYS 129 HA -0.42 0.09 0.61 -0.75 4.32 3.85 1j0sA12 LYS 129 HB2 -0.21 -0.01 0.04 -0.04 1.87 1.65 1j0sA12 LYS 129 HB3 -0.11 -0.01 0.20 -0.04 1.79 1.82 1j0sA12 LYS 129 HG2 -0.20 -0.02 -0.04 -0.04 1.46 1.16 1j0sA12 LYS 129 HG3 -0.25 0.02 -0.26 -0.04 1.46 0.93 1j0sA12 LYS 129 HD2 -1.97 -0.06 -0.14 -0.04 1.69 -0.53 1j0sA12 LYS 129 HD3 -0.67 -0.01 -0.13 -0.04 1.68 0.83 1j0sA12 LYS 129 HE2 -0.33 0.12 -0.56 -0.04 2.99 2.19 1j0sA12 LYS 129 HE3 -0.71 0.14 -0.54 -0.04 2.99 1.84 1j0sA12 GLU 130 H -0.14 0.57 0.39 -0.55 8.60 8.88 1j0sA12 GLU 130 HA -0.05 0.12 0.93 -0.75 4.29 4.53 1j0sA12 GLU 130 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 1j0sA12 GLU 130 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1j0sA12 GLU 130 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 1j0sA12 GLU 130 HG3 0.01 0.01 -0.12 -0.04 2.34 2.20 1j0sA12 ARG 131 H -0.05 0.20 0.10 -0.55 8.46 8.16 1j0sA12 ARG 131 HA -0.04 0.05 0.35 -0.75 4.34 3.96 1j0sA12 ARG 131 HB2 -0.02 0.14 0.03 -0.04 1.90 2.01 1j0sA12 ARG 131 HB3 -0.02 0.02 0.17 -0.04 1.80 1.93 1j0sA12 ARG 131 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1j0sA12 ARG 131 HG3 -0.02 -0.04 -0.08 -0.04 1.67 1.49 1j0sA12 ARG 131 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1j0sA12 ARG 131 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.18 1j0sA12 ASP 132 H -0.02 0.13 0.24 -0.55 8.40 8.21 1j0sA12 ASP 132 HA -0.02 0.21 0.83 -0.75 4.63 4.89 1j0sA12 ASP 132 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 1j0sA12 ASP 132 HB3 0.03 0.01 0.18 -0.04 2.70 2.87 1j0sA12 LEU 133 H -0.06 0.63 -0.08 -0.55 8.37 8.32 1j0sA12 LEU 133 HA 0.16 0.18 0.87 -0.75 4.35 4.81 1j0sA12 LEU 133 HB2 0.03 0.03 0.03 -0.04 1.64 1.70 1j0sA12 LEU 133 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.64 1j0sA12 LEU 133 HG 0.04 -0.09 -0.57 -0.04 1.64 0.98 1j0sA12 LEU 133 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1j0sA12 LEU 133 HD23 0.07 0.03 -0.03 -0.04 0.89 0.91 1j0sA12 PHE 134 H 0.46 0.22 0.14 -0.55 8.34 8.60 1j0sA12 PHE 134 HA 0.14 0.19 0.88 -0.75 4.62 5.08 1j0sA12 PHE 134 HB2 0.36 -0.05 0.25 -0.04 3.15 3.67 1j0sA12 PHE 134 HB3 0.32 0.02 -0.01 -0.04 3.06 3.35 1j0sA12 PHE 134 HD2 0.08 0.02 -0.09 -0.04 7.28 7.25 1j0sA12 PHE 134 HE2 0.03 0.02 -0.10 -0.04 7.38 7.29 1j0sA12 PHE 134 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 1j0sA12 LYS 135 H 0.14 0.47 0.35 -0.55 8.42 8.82 1j0sA12 LYS 135 HA 0.12 0.40 0.85 -0.75 4.32 4.93 1j0sA12 LYS 135 HB2 0.08 -0.02 0.15 -0.04 1.87 2.04 1j0sA12 LYS 135 HB3 0.08 0.07 -0.03 -0.04 1.79 1.87 1j0sA12 LYS 135 HG2 0.04 -0.01 -0.09 -0.04 1.46 1.36 1j0sA12 LYS 135 HG3 0.07 -0.05 -0.25 -0.04 1.46 1.18 1j0sA12 LYS 135 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1j0sA12 LYS 135 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1j0sA12 LYS 135 HE2 0.04 -0.07 -0.14 -0.04 2.99 2.78 1j0sA12 LYS 135 HE3 0.01 0.20 0.04 -0.04 2.99 3.20 1j0sA12 LEU 136 H 0.08 0.50 0.35 -0.55 8.37 8.75 1j0sA12 LEU 136 HA 0.33 0.11 0.82 -0.75 4.35 4.86 1j0sA12 LEU 136 HB2 0.18 -0.04 0.03 -0.04 1.64 1.77 1j0sA12 LEU 136 HB3 -0.03 -0.04 0.16 -0.04 1.64 1.69 1j0sA12 LEU 136 HG 0.10 0.09 -0.22 -0.04 1.64 1.57 1j0sA12 LEU 136 HD13 0.24 0.05 -0.16 -0.04 0.93 1.02 1j0sA12 LEU 136 HD23 -0.21 -0.02 -0.11 -0.04 0.89 0.51 1j0sA12 ILE 137 H 0.21 0.80 0.38 -0.55 8.25 9.09 1j0sA12 ILE 137 HA 0.07 0.10 0.65 -0.75 4.18 4.25 1j0sA12 ILE 137 HB 0.06 -0.09 0.15 -0.04 1.89 1.97 1j0sA12 ILE 137 HG12 0.11 0.09 -0.48 -0.04 1.49 1.16 1j0sA12 ILE 137 HG13 0.09 -0.03 -0.18 -0.04 1.21 1.05 1j0sA12 ILE 137 HG23 0.09 0.04 -0.41 -0.04 0.93 0.61 1j0sA12 ILE 137 HD13 0.15 0.03 -0.30 -0.04 0.88 0.72 1j0sA12 LEU 138 H 0.05 0.14 0.09 -0.55 8.37 8.10 1j0sA12 LEU 138 HA 0.17 0.14 0.85 -0.75 4.35 4.75 1j0sA12 LEU 138 HB2 0.04 -0.02 -0.24 -0.04 1.64 1.37 1j0sA12 LEU 138 HB3 -0.07 0.15 -0.18 -0.04 1.64 1.49 1j0sA12 LEU 138 HG 0.08 -0.01 -0.34 -0.04 1.64 1.33 1j0sA12 LEU 138 HD13 0.11 -0.00 -0.36 -0.04 0.93 0.63 1j0sA12 LEU 138 HD23 -0.33 -0.02 -0.20 -0.04 0.89 0.29 1j0sA12 LYS 139 H 0.24 0.71 0.31 -0.55 8.42 9.14 1j0sA12 LYS 139 HA 0.41 0.14 0.61 -0.75 4.32 4.72 1j0sA12 LYS 139 HB2 0.15 -0.07 0.05 -0.04 1.87 1.96 1j0sA12 LYS 139 HB3 0.15 0.10 -0.21 -0.04 1.79 1.79 1j0sA12 LYS 139 HG2 0.16 -0.03 -0.25 -0.04 1.46 1.30 1j0sA12 LYS 139 HG3 0.15 -0.01 -0.29 -0.04 1.46 1.27 1j0sA12 LYS 139 HD2 0.10 0.01 -0.17 -0.04 1.69 1.58 1j0sA12 LYS 139 HD3 0.10 0.02 -0.19 -0.04 1.68 1.57 1j0sA12 LYS 139 HE2 0.07 -0.07 -0.19 -0.04 2.99 2.76 1j0sA12 LYS 139 HE3 0.09 0.04 -0.21 -0.04 2.99 2.87 1j0sA12 LYS 140 H 0.15 0.18 0.10 -0.55 8.42 8.29 1j0sA12 LYS 140 HA 0.12 0.14 0.99 -0.75 4.32 4.82 1j0sA12 LYS 140 HB2 -0.18 0.10 0.03 -0.04 1.87 1.78 1j0sA12 LYS 140 HB3 -0.06 -0.05 0.20 -0.04 1.79 1.85 1j0sA12 LYS 140 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.32 1j0sA12 LYS 140 HG3 -0.01 0.21 -0.17 -0.04 1.46 1.45 1j0sA12 LYS 140 HD2 0.10 -0.03 -0.16 -0.04 1.69 1.56 1j0sA12 LYS 140 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 1j0sA12 LYS 140 HE2 -0.05 -0.04 -0.09 -0.04 2.99 2.76 1j0sA12 LYS 140 HE3 -0.01 0.13 -0.12 -0.04 2.99 2.95 1j0sA12 GLU 141 H 0.05 0.18 -0.01 -0.55 8.60 8.28 1j0sA12 GLU 141 HA 0.03 0.05 0.34 -0.75 4.29 3.95 1j0sA12 GLU 141 HB2 -0.01 0.10 0.05 -0.04 2.09 2.19 1j0sA12 GLU 141 HB3 -0.02 -0.06 -0.03 -0.04 1.99 1.83 1j0sA12 GLU 141 HG2 0.03 0.06 -0.04 -0.04 2.34 2.35 1j0sA12 GLU 141 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 1j0sA12 ASP 142 H -0.00 0.07 0.15 -0.55 8.40 8.08 1j0sA12 ASP 142 HA -0.01 0.20 0.56 -0.75 4.63 4.63 1j0sA12 ASP 142 HB2 -0.00 -0.06 0.12 -0.04 2.71 2.72 1j0sA12 ASP 142 HB3 -0.00 0.02 0.05 -0.04 2.70 2.73 1j0sA12 GLU 143 H -0.02 0.03 -0.06 -0.55 8.60 8.01 1j0sA12 GLU 143 HA -0.03 0.24 0.92 -0.75 4.29 4.66 1j0sA12 GLU 143 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.99 1j0sA12 GLU 143 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1j0sA12 GLU 143 HG2 -0.02 0.10 -0.47 -0.04 2.34 1.92 1j0sA12 GLU 143 HG3 -0.01 -0.04 -0.07 -0.04 2.34 2.18 1j0sA12 LEU 144 H -0.06 0.25 0.06 -0.55 8.37 8.07 1j0sA12 LEU 144 HA -0.16 0.13 0.38 -0.75 4.35 3.95 1j0sA12 LEU 144 HB2 -0.09 -0.01 0.03 -0.04 1.64 1.53 1j0sA12 LEU 144 HB3 -0.18 0.08 0.05 -0.04 1.64 1.54 1j0sA12 LEU 144 HG -0.07 -0.01 0.02 -0.04 1.64 1.54 1j0sA12 LEU 144 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.81 1j0sA12 LEU 144 HD23 -0.15 -0.00 -0.16 -0.04 0.89 0.54 1j0sA12 GLY 145 H -0.05 -0.00 -0.36 -0.55 8.43 7.47 1j0sA12 GLY 145 HA2 -0.03 0.26 0.58 -0.51 4.01 4.31 1j0sA12 GLY 145 HA3 -0.02 0.01 0.25 -0.51 4.01 3.75 1j0sA12 ASP 146 H -0.06 0.34 -0.73 -0.55 8.40 7.40 1j0sA12 ASP 146 HA -0.02 0.10 0.70 -0.75 4.63 4.65 1j0sA12 ASP 146 HB2 -0.04 0.16 0.12 -0.04 2.71 2.92 1j0sA12 ASP 146 HB3 -0.05 -0.08 0.09 -0.04 2.70 2.62 1j0sA12 ARG 147 H -0.04 0.22 0.17 -0.55 8.46 8.26 1j0sA12 ARG 147 HA -0.14 0.14 0.33 -0.75 4.34 3.92 1j0sA12 ARG 147 HB2 -0.14 0.04 0.08 -0.04 1.90 1.84 1j0sA12 ARG 147 HB3 -0.13 0.07 0.12 -0.04 1.80 1.82 1j0sA12 ARG 147 HG2 -0.05 0.05 0.09 -0.04 1.67 1.72 1j0sA12 ARG 147 HG3 -0.06 -0.18 0.08 -0.04 1.67 1.46 1j0sA12 ARG 147 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.05 1j0sA12 ARG 147 HD3 -0.09 0.01 -0.08 -0.04 3.22 3.02 1j0sA12 SER 148 H -0.07 0.00 -0.41 -0.55 8.46 7.44 1j0sA12 SER 148 HA -0.10 0.04 0.38 -0.75 4.49 4.06 1j0sA12 SER 148 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 1j0sA12 SER 148 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.96 1j0sA12 ILE 149 H -0.12 0.43 -0.44 -0.55 8.25 7.56 1j0sA12 ILE 149 HA -0.19 0.13 0.87 -0.75 4.18 4.24 1j0sA12 ILE 149 HB -0.01 0.05 0.13 -0.04 1.89 2.02 1j0sA12 ILE 149 HG12 -0.08 -0.14 0.07 -0.04 1.49 1.30 1j0sA12 ILE 149 HG13 -0.11 0.15 -0.13 -0.04 1.21 1.08 1j0sA12 ILE 149 HG23 0.01 -0.07 -0.07 -0.04 0.93 0.76 1j0sA12 ILE 149 HD13 -0.15 -0.04 0.02 -0.04 0.88 0.68 1j0sA12 MET 150 H -0.30 0.52 -0.30 -0.55 8.47 7.84 1j0sA12 MET 150 HA -0.16 0.25 1.02 -0.75 4.52 4.87 1j0sA12 MET 150 HB2 -0.18 -0.04 0.16 -0.04 2.15 2.05 1j0sA12 MET 150 HB3 -0.12 -0.05 0.02 -0.04 2.03 1.83 1j0sA12 MET 150 HG2 -0.10 0.12 -0.28 -0.04 2.63 2.32 1j0sA12 MET 150 HG3 -0.12 0.04 -0.32 -0.04 2.56 2.13 1j0sA12 MET 150 HE3 0.01 -0.03 -0.47 -0.04 2.10 1.56 1j0sA12 PHE 151 H 0.03 0.67 0.38 -0.55 8.34 8.86 1j0sA12 PHE 151 HA 0.01 0.16 0.96 -0.75 4.62 5.00 1j0sA12 PHE 151 HB2 0.22 -0.02 -0.00 -0.04 3.15 3.31 1j0sA12 PHE 151 HB3 0.21 0.04 0.12 -0.04 3.06 3.38 1j0sA12 PHE 151 HD2 0.19 -0.03 0.01 -0.04 7.28 7.42 1j0sA12 PHE 151 HE2 -0.04 0.02 -0.16 -0.04 7.38 7.16 1j0sA12 PHE 151 HZ 0.23 -0.03 -0.37 -0.04 7.32 7.11 1j0sA12 THR 152 H 0.27 0.65 0.28 -0.55 8.28 8.94 1j0sA12 THR 152 HA 0.08 0.18 1.04 -0.75 4.39 4.94 1j0sA12 THR 152 HB 0.06 -0.03 -0.08 -0.04 4.32 4.23 1j0sA12 THR 152 HG23 0.02 0.04 -0.05 -0.04 1.22 1.18 1j0sA12 VAL 153 H 0.06 0.24 0.12 -0.55 8.24 8.12 1j0sA12 VAL 153 HA 0.11 0.32 1.05 -0.75 4.13 4.85 1j0sA12 VAL 153 HB 0.05 -0.01 -0.01 -0.04 2.12 2.11 1j0sA12 VAL 153 HG13 0.11 0.01 -0.16 -0.04 0.97 0.89 1j0sA12 VAL 153 HG23 0.09 -0.03 -0.30 -0.04 0.95 0.68 1j0sA12 GLN 154 H 0.06 0.68 0.30 -0.55 8.47 8.97 1j0sA12 GLN 154 HA 0.03 0.21 0.94 -0.75 4.36 4.80 1j0sA12 GLN 154 HB2 0.04 0.04 -0.05 -0.04 2.15 2.14 1j0sA12 GLN 154 HB3 0.03 -0.04 -0.05 -0.04 2.02 1.92 1j0sA12 GLN 154 HG2 0.02 -0.03 0.12 -0.04 2.40 2.47 1j0sA12 GLN 154 HG3 0.03 0.07 0.00 -0.04 2.39 2.45 1j0sA12 GLN 154 HE21 0.02 0.02 -0.08 -0.04 6.97 6.90 1j0sA12 GLN 154 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.60 1j0sA12 ASN 155 H 0.02 0.18 0.18 -0.55 8.53 8.36 1j0sA12 ASN 155 HA 0.03 0.18 0.92 -0.75 4.76 5.14 1j0sA12 ASN 155 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 1j0sA12 ASN 155 HB3 0.02 0.05 -0.07 -0.04 2.79 2.75 1j0sA12 ASN 155 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 1j0sA12 ASN 155 HD22 0.02 0.04 -0.06 -0.04 7.74 7.69 1j0sA12 GLU 156 H 0.02 0.71 0.38 -0.55 8.60 9.15 1j0sA12 GLU 156 HA 0.01 0.11 0.90 -0.75 4.29 4.55 1j0sA12 GLU 156 HB2 0.00 0.03 -0.22 -0.04 2.09 1.86 1j0sA12 GLU 156 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 1j0sA12 GLU 156 HG2 0.00 0.02 -0.01 -0.04 2.34 2.32 1j0sA12 GLU 156 HG3 -0.01 -0.06 -0.16 -0.04 2.34 2.07 1j0sA12 ASP 157 H 0.01 0.21 0.02 -0.55 8.40 8.09 1j0sA12 ASP 157 HA 0.01 0.04 0.19 -0.75 4.63 4.11 1j0sA12 ASP 157 HB2 0.00 -0.03 -0.20 -0.04 2.71 2.44 1j0sA12 ASP 157 HB3 0.00 0.16 0.11 -0.04 2.70 2.93