============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 8 0.900 10.041 24.189 30.096 -99.200 -91.000 HIS 39 0.900 3.282 11.310 32.824 -99.200 -91.000 HIS 51 0.900 5.878 18.908 20.514 -99.200 -91.000 PHE 58 1.000 13.732 13.562 14.208 -99.200 -91.000 TRP 76 1.040 1.122 26.145 20.813 -99.200 -91.000 TRP6 76 1.020 3.268 26.891 21.481 -99.200 -91.000 TYR 102 0.840 -0.192 25.914 25.934 -99.200 -91.000 HIS 106 0.900 -8.048 19.370 24.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i7hB1 PRO 2 HA -0.00 -0.09 0.08 -0.51 4.44 3.92 1i7hB1 PRO 2 HB2 -0.00 0.07 -0.33 -0.04 2.28 1.98 1i7hB1 PRO 2 HB3 -0.00 -0.15 -0.39 -0.04 2.02 1.43 1i7hB1 PRO 2 HG2 -0.01 -0.16 -0.42 -0.04 2.03 1.41 1i7hB1 PRO 2 HG3 -0.00 -0.04 -0.21 -0.04 2.03 1.74 1i7hB1 PRO 2 HD2 -0.01 -0.04 -0.31 -0.04 3.68 3.28 1i7hB1 PRO 2 HD3 -0.01 -0.03 -0.07 -0.04 3.65 3.51 1i7hB1 LYS 3 H 0.00 0.03 0.11 -0.55 8.42 8.01 1i7hB1 LYS 3 HA -0.00 0.35 0.94 -0.75 4.32 4.86 1i7hB1 LYS 3 HB2 0.00 -0.09 0.11 -0.04 1.87 1.85 1i7hB1 LYS 3 HB3 0.00 0.03 -0.01 -0.04 1.79 1.78 1i7hB1 LYS 3 HG2 0.00 0.08 -0.06 -0.04 1.46 1.43 1i7hB1 LYS 3 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.28 1i7hB1 LYS 3 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1i7hB1 LYS 3 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1i7hB1 LYS 3 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1i7hB1 LYS 3 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 1i7hB1 ILE 4 H 0.00 0.69 0.28 -0.55 8.25 8.67 1i7hB1 ILE 4 HA 0.01 0.13 1.03 -0.75 4.18 4.58 1i7hB1 ILE 4 HB -0.00 -0.03 0.03 -0.04 1.89 1.85 1i7hB1 ILE 4 HG12 0.00 0.01 -0.20 -0.04 1.49 1.27 1i7hB1 ILE 4 HG13 -0.00 0.05 -0.46 -0.04 1.21 0.76 1i7hB1 ILE 4 HG23 0.00 -0.01 -0.30 -0.04 0.93 0.57 1i7hB1 ILE 4 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.63 1i7hB1 VAL 5 H 0.01 0.75 0.25 -0.55 8.24 8.69 1i7hB1 VAL 5 HA 0.01 0.28 1.05 -0.75 4.13 4.72 1i7hB1 VAL 5 HB 0.01 -0.03 0.29 -0.04 2.12 2.35 1i7hB1 VAL 5 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 1i7hB1 VAL 5 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1i7hB1 ILE 6 H 0.01 0.76 0.37 -0.55 8.25 8.83 1i7hB1 ILE 6 HA 0.01 0.19 0.91 -0.75 4.18 4.53 1i7hB1 ILE 6 HB 0.00 -0.08 0.17 -0.04 1.89 1.94 1i7hB1 ILE 6 HG12 -0.00 0.03 -0.19 -0.04 1.49 1.29 1i7hB1 ILE 6 HG13 -0.01 0.02 -0.10 -0.04 1.21 1.08 1i7hB1 ILE 6 HG23 -0.00 0.05 -0.12 -0.04 0.93 0.82 1i7hB1 ILE 6 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 1i7hB1 LEU 7 H 0.02 0.53 0.26 -0.55 8.37 8.63 1i7hB1 LEU 7 HA 0.02 0.07 0.46 -0.75 4.35 4.15 1i7hB1 LEU 7 HB2 0.04 -0.07 0.11 -0.04 1.64 1.67 1i7hB1 LEU 7 HB3 0.03 0.08 0.06 -0.04 1.64 1.76 1i7hB1 LEU 7 HG 0.02 -0.01 -0.07 -0.04 1.64 1.54 1i7hB1 LEU 7 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1i7hB1 LEU 7 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1i7hB1 PRO 8 HA 0.05 0.18 0.39 -0.51 4.44 4.55 1i7hB1 PRO 8 HB2 0.02 -0.09 0.06 -0.04 2.28 2.23 1i7hB1 PRO 8 HB3 0.02 0.33 -0.00 -0.04 2.02 2.32 1i7hB1 PRO 8 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 1i7hB1 PRO 8 HG3 0.02 0.16 -0.35 -0.04 2.03 1.81 1i7hB1 PRO 8 HD2 0.02 0.04 0.16 -0.04 3.68 3.86 1i7hB1 PRO 8 HD3 0.02 0.10 0.19 -0.04 3.65 3.92 1i7hB1 HIS 9 H 0.11 0.72 0.03 -0.55 8.41 8.73 1i7hB1 HIS 9 HA 0.01 0.14 0.76 -0.75 4.63 4.78 1i7hB1 HIS 9 HB2 0.00 0.17 -0.05 -0.04 3.26 3.35 1i7hB1 HIS 9 HB3 0.00 -0.17 0.07 -0.04 3.20 3.06 1i7hB1 HIS 9 HD2 0.01 0.20 -0.06 -0.04 6.97 7.08 1i7hB1 HIS 9 HE1 -0.01 0.05 -0.05 -0.04 7.75 7.70 1i7hB1 GLN 10 H -0.24 0.20 0.05 -0.55 8.47 7.94 1i7hB1 GLN 10 HA -0.04 0.09 0.30 -0.75 4.36 3.96 1i7hB1 GLN 10 HB2 -0.17 -0.05 0.12 -0.04 2.15 2.01 1i7hB1 GLN 10 HB3 -0.06 0.04 0.03 -0.04 2.02 1.98 1i7hB1 GLN 10 HG2 -0.05 0.04 0.05 -0.04 2.40 2.40 1i7hB1 GLN 10 HG3 -0.11 -0.01 0.09 -0.04 2.39 2.32 1i7hB1 GLN 10 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 1i7hB1 GLN 10 HE22 -0.04 0.01 0.01 -0.04 7.69 7.64 1i7hB1 ASP 11 H -0.18 0.03 -0.17 -0.55 8.40 7.53 1i7hB1 ASP 11 HA 0.04 0.22 0.73 -0.75 4.63 4.86 1i7hB1 ASP 11 HB2 0.19 0.00 0.02 -0.04 2.71 2.87 1i7hB1 ASP 11 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 1i7hB1 LEU 12 H 0.70 -0.02 -0.13 -0.55 8.37 8.37 1i7hB1 LEU 12 HA 0.06 0.30 1.04 -0.75 4.35 4.99 1i7hB1 LEU 12 HB2 -0.21 -0.01 -0.07 -0.04 1.64 1.31 1i7hB1 LEU 12 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.47 1i7hB1 LEU 12 HG 0.07 -0.11 -0.19 -0.04 1.64 1.37 1i7hB1 LEU 12 HD13 -0.20 -0.00 -0.15 -0.04 0.93 0.53 1i7hB1 LEU 12 HD23 0.01 0.06 -0.15 -0.04 0.89 0.76 1i7hB1 CYS 13 H 0.16 0.45 -0.09 -0.55 8.50 8.47 1i7hB1 CYS 13 HA 0.04 0.16 0.52 -0.75 4.58 4.55 1i7hB1 CYS 13 HB2 0.01 0.08 -0.41 -0.04 2.97 2.61 1i7hB1 CYS 13 HB3 0.07 -0.03 0.08 -0.04 2.97 3.04 1i7hB1 PRO 14 HA 0.02 0.01 0.21 -0.51 4.44 4.17 1i7hB1 PRO 14 HB2 0.01 -0.03 0.06 -0.04 2.28 2.29 1i7hB1 PRO 14 HB3 0.01 0.01 0.05 -0.04 2.02 2.06 1i7hB1 PRO 14 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1i7hB1 PRO 14 HG3 0.02 0.33 0.09 -0.04 2.03 2.43 1i7hB1 PRO 14 HD2 0.03 0.11 0.04 -0.04 3.68 3.82 1i7hB1 PRO 14 HD3 0.05 0.11 -0.22 -0.04 3.65 3.54 1i7hB1 ASP 15 H 0.02 0.15 -0.15 -0.55 8.40 7.87 1i7hB1 ASP 15 HA 0.01 0.17 0.91 -0.75 4.63 4.96 1i7hB1 ASP 15 HB2 0.01 0.08 0.04 -0.04 2.71 2.80 1i7hB1 ASP 15 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 1i7hB1 GLY 16 H 0.03 0.22 -0.30 -0.55 8.43 7.84 1i7hB1 GLY 16 HA2 0.03 0.13 0.11 -0.51 4.01 3.77 1i7hB1 GLY 16 HA3 0.02 0.09 0.56 -0.51 4.01 4.16 1i7hB1 ALA 17 H 0.01 0.48 0.33 -0.55 8.40 8.67 1i7hB1 ALA 17 HA 0.01 0.12 0.56 -0.75 4.34 4.27 1i7hB1 ALA 17 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 1i7hB1 VAL 18 H 0.00 0.25 0.15 -0.55 8.24 8.10 1i7hB1 VAL 18 HA 0.00 0.17 0.95 -0.75 4.13 4.49 1i7hB1 VAL 18 HB 0.00 -0.00 0.14 -0.04 2.12 2.22 1i7hB1 VAL 18 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 1i7hB1 VAL 18 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 1i7hB1 LEU 19 H 0.00 0.72 0.29 -0.55 8.37 8.83 1i7hB1 LEU 19 HA -0.00 0.20 0.98 -0.75 4.35 4.78 1i7hB1 LEU 19 HB2 -0.00 -0.09 -0.06 -0.04 1.64 1.44 1i7hB1 LEU 19 HB3 -0.01 0.11 -0.03 -0.04 1.64 1.67 1i7hB1 LEU 19 HG -0.00 0.12 -0.11 -0.04 1.64 1.61 1i7hB1 LEU 19 HD13 -0.01 0.01 -0.30 -0.04 0.93 0.59 1i7hB1 LEU 19 HD23 -0.00 0.01 -0.29 -0.04 0.89 0.57 1i7hB1 GLU 20 H -0.00 0.21 0.17 -0.55 8.60 8.43 1i7hB1 GLU 20 HA -0.00 0.17 0.84 -0.75 4.29 4.55 1i7hB1 GLU 20 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.19 1i7hB1 GLU 20 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.92 1i7hB1 GLU 20 HG2 -0.00 -0.02 -0.12 -0.04 2.34 2.16 1i7hB1 GLU 20 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.26 1i7hB1 ALA 21 H -0.00 0.69 0.24 -0.55 8.40 8.78 1i7hB1 ALA 21 HA -0.01 0.08 0.81 -0.75 4.34 4.47 1i7hB1 ALA 21 HB3 -0.01 0.00 -0.17 -0.04 1.41 1.19 1i7hB1 ASN 22 H -0.01 0.07 0.09 -0.55 8.53 8.14 1i7hB1 ASN 22 HA -0.01 0.13 0.64 -0.75 4.76 4.78 1i7hB1 ASN 22 HB2 -0.01 -0.05 0.03 -0.04 2.88 2.82 1i7hB1 ASN 22 HB3 -0.01 0.10 0.04 -0.04 2.79 2.88 1i7hB1 ASN 22 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.96 1i7hB1 ASN 22 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 1i7hB1 SER 23 H -0.01 0.08 0.15 -0.55 8.46 8.14 1i7hB1 SER 23 HA -0.01 0.11 0.31 -0.75 4.49 4.15 1i7hB1 SER 23 HB2 -0.01 0.12 0.18 -0.04 3.95 4.20 1i7hB1 SER 23 HB3 -0.01 -0.10 0.14 -0.04 3.93 3.93 1i7hB1 GLY 24 H -0.01 0.76 0.28 -0.55 8.43 8.91 1i7hB1 GLY 24 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1i7hB1 GLY 24 HA3 -0.01 0.11 0.71 -0.51 4.01 4.31 1i7hB1 GLU 25 H -0.01 0.49 -0.18 -0.55 8.60 8.35 1i7hB1 GLU 25 HA -0.01 0.08 0.61 -0.75 4.29 4.22 1i7hB1 GLU 25 HB2 -0.01 0.02 -0.00 -0.04 2.09 2.06 1i7hB1 GLU 25 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 1i7hB1 GLU 25 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 1i7hB1 GLU 25 HG3 -0.01 0.19 -0.03 -0.04 2.34 2.45 1i7hB1 THR 26 H -0.02 0.06 0.15 -0.55 8.28 7.92 1i7hB1 THR 26 HA -0.01 0.35 0.68 -0.75 4.39 4.65 1i7hB1 THR 26 HB -0.01 0.16 0.06 -0.04 4.32 4.48 1i7hB1 THR 26 HG23 -0.01 0.06 -0.11 -0.04 1.22 1.11 1i7hB1 ILE 27 H -0.01 0.64 0.29 -0.55 8.25 8.63 1i7hB1 ILE 27 HA -0.01 0.07 0.31 -0.75 4.18 3.80 1i7hB1 ILE 27 HB 0.00 -0.03 0.19 -0.04 1.89 2.01 1i7hB1 ILE 27 HG12 0.00 -0.00 -0.08 -0.04 1.49 1.37 1i7hB1 ILE 27 HG13 -0.00 0.15 -0.04 -0.04 1.21 1.28 1i7hB1 ILE 27 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1i7hB1 ILE 27 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1i7hB1 LEU 28 H -0.02 0.54 -0.11 -0.55 8.37 8.24 1i7hB1 LEU 28 HA -0.04 0.09 0.31 -0.75 4.35 3.95 1i7hB1 LEU 28 HB2 -0.03 -0.13 -0.27 -0.04 1.64 1.18 1i7hB1 LEU 28 HB3 -0.05 0.02 -0.13 -0.04 1.64 1.44 1i7hB1 LEU 28 HG -0.16 0.05 -0.40 -0.04 1.64 1.08 1i7hB1 LEU 28 HD13 -0.09 0.03 -0.05 -0.04 0.93 0.78 1i7hB1 LEU 28 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.61 1i7hB1 ASP 29 H -0.04 0.12 -0.21 -0.55 8.40 7.72 1i7hB1 ASP 29 HA -0.07 0.04 0.37 -0.75 4.63 4.21 1i7hB1 ASP 29 HB2 -0.03 0.02 0.12 -0.04 2.71 2.77 1i7hB1 ASP 29 HB3 -0.03 0.05 0.00 -0.04 2.70 2.68 1i7hB1 ALA 30 H -0.03 0.41 -0.32 -0.55 8.40 7.92 1i7hB1 ALA 30 HA -0.02 0.06 0.37 -0.75 4.34 3.99 1i7hB1 ALA 30 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 1i7hB1 ALA 31 H -0.03 0.36 -0.24 -0.55 8.40 7.94 1i7hB1 ALA 31 HA -0.02 0.05 0.43 -0.75 4.34 4.05 1i7hB1 ALA 31 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1i7hB1 LEU 32 H -0.05 0.61 0.05 -0.55 8.37 8.42 1i7hB1 LEU 32 HA -0.03 0.10 0.36 -0.75 4.35 4.03 1i7hB1 LEU 32 HB2 -0.08 0.05 0.09 -0.04 1.64 1.65 1i7hB1 LEU 32 HB3 -0.06 -0.04 0.00 -0.04 1.64 1.50 1i7hB1 LEU 32 HG -0.13 0.15 0.03 -0.04 1.64 1.66 1i7hB1 LEU 32 HD13 -0.41 -0.04 -0.09 -0.04 0.93 0.35 1i7hB1 LEU 32 HD23 -0.04 0.09 0.03 -0.04 0.89 0.93 1i7hB1 ARG 33 H -0.03 0.49 -0.32 -0.55 8.46 8.05 1i7hB1 ARG 33 HA -0.02 -0.00 0.41 -0.75 4.34 3.98 1i7hB1 ARG 33 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 1i7hB1 ARG 33 HB3 -0.02 0.15 0.07 -0.04 1.80 1.96 1i7hB1 ARG 33 HG2 -0.01 0.00 0.03 -0.04 1.67 1.66 1i7hB1 ARG 33 HG3 -0.01 -0.05 0.11 -0.04 1.67 1.67 1i7hB1 ARG 33 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1i7hB1 ARG 33 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.13 1i7hB1 ASN 34 H -0.02 0.38 -0.69 -0.55 8.53 7.66 1i7hB1 ASN 34 HA -0.01 0.16 0.89 -0.75 4.76 5.05 1i7hB1 ASN 34 HB2 -0.01 0.10 0.13 -0.04 2.88 3.06 1i7hB1 ASN 34 HB3 -0.01 -0.06 0.18 -0.04 2.79 2.86 1i7hB1 ASN 34 HD21 -0.01 -0.13 0.03 -0.04 7.03 6.89 1i7hB1 ASN 34 HD22 -0.01 0.65 0.10 -0.04 7.74 8.44 1i7hB1 GLY 35 H -0.01 0.41 -0.23 -0.55 8.43 8.06 1i7hB1 GLY 35 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 1i7hB1 GLY 35 HA3 -0.00 0.05 0.42 -0.51 4.01 3.98 1i7hB1 ILE 36 H -0.01 0.46 -0.24 -0.55 8.25 7.91 1i7hB1 ILE 36 HA -0.01 0.25 0.78 -0.75 4.18 4.45 1i7hB1 ILE 36 HB -0.02 -0.08 0.03 -0.04 1.89 1.77 1i7hB1 ILE 36 HG12 -0.01 0.10 -0.09 -0.04 1.49 1.45 1i7hB1 ILE 36 HG13 -0.01 0.12 -0.21 -0.04 1.21 1.07 1i7hB1 ILE 36 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1i7hB1 ILE 36 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.71 1i7hB1 GLU 37 H -0.00 0.32 0.01 -0.55 8.60 8.37 1i7hB1 GLU 37 HA 0.02 0.09 0.32 -0.75 4.29 3.97 1i7hB1 GLU 37 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 1i7hB1 GLU 37 HB3 0.01 -0.05 0.09 -0.04 1.99 1.99 1i7hB1 GLU 37 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 1i7hB1 GLU 37 HG3 0.01 0.11 -0.07 -0.04 2.34 2.35 1i7hB1 ILE 38 H -0.01 0.56 0.06 -0.55 8.25 8.31 1i7hB1 ILE 38 HA -0.03 0.04 0.45 -0.75 4.18 3.89 1i7hB1 ILE 38 HB -0.01 -0.03 0.08 -0.04 1.89 1.88 1i7hB1 ILE 38 HG12 -0.08 0.02 -0.08 -0.04 1.49 1.30 1i7hB1 ILE 38 HG13 -0.05 0.07 -0.14 -0.04 1.21 1.05 1i7hB1 ILE 38 HG23 0.00 0.04 -0.10 -0.04 0.93 0.83 1i7hB1 ILE 38 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1i7hB1 GLU 39 H -0.01 0.16 0.16 -0.55 8.60 8.36 1i7hB1 GLU 39 HA 0.02 0.10 0.36 -0.75 4.29 4.01 1i7hB1 GLU 39 HB2 -0.04 0.11 0.13 -0.04 2.09 2.24 1i7hB1 GLU 39 HB3 -0.06 -0.22 -0.01 -0.04 1.99 1.66 1i7hB1 GLU 39 HG2 -0.07 0.01 0.01 -0.04 2.34 2.26 1i7hB1 GLU 39 HG3 -0.04 0.15 0.05 -0.04 2.34 2.46 1i7hB1 HIS 40 H -0.31 0.24 -0.05 -0.55 8.41 7.75 1i7hB1 HIS 40 HA -0.01 -0.04 0.54 -0.75 4.63 4.37 1i7hB1 HIS 40 HB2 -0.00 -0.22 0.12 -0.04 3.26 3.12 1i7hB1 HIS 40 HB3 -0.01 0.13 -0.12 -0.04 3.20 3.17 1i7hB1 HIS 40 HD2 -0.00 -0.06 0.00 -0.04 6.97 6.86 1i7hB1 HIS 40 HE1 -0.01 0.07 -0.07 -0.04 7.75 7.69 1i7hB1 ALA 41 H -0.04 0.13 -0.03 -0.55 8.40 7.91 1i7hB1 ALA 41 HA -0.11 0.20 0.36 -0.75 4.34 4.03 1i7hB1 ALA 41 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1i7hB1 CYS 42 H 0.02 -0.07 -0.17 -0.55 8.50 7.73 1i7hB1 CYS 42 HA 0.01 0.26 0.43 -0.75 4.58 4.53 1i7hB1 CYS 42 HB2 0.02 0.20 0.02 -0.04 2.97 3.17 1i7hB1 CYS 42 HB3 0.02 0.02 -0.15 -0.04 2.97 2.82 1i7hB1 GLU 43 H 0.03 0.34 -0.73 -0.55 8.60 7.70 1i7hB1 GLU 43 HA 0.13 0.12 0.27 -0.75 4.29 4.06 1i7hB1 GLU 43 HB2 0.03 0.23 -0.10 -0.04 2.09 2.21 1i7hB1 GLU 43 HB3 0.04 0.00 0.18 -0.04 1.99 2.17 1i7hB1 GLU 43 HG2 0.04 -0.00 0.00 -0.04 2.34 2.33 1i7hB1 GLU 43 HG3 0.00 0.10 -0.13 -0.04 2.34 2.27 1i7hB1 LYS 44 H 0.09 -0.06 -0.13 -0.55 8.42 7.77 1i7hB1 LYS 44 HA 0.04 -0.17 0.24 -0.75 4.32 3.68 1i7hB1 LYS 44 HB2 0.02 0.28 0.06 -0.04 1.87 2.19 1i7hB1 LYS 44 HB3 0.01 0.04 0.18 -0.04 1.79 1.98 1i7hB1 LYS 44 HG2 -0.02 -0.09 -0.03 -0.04 1.46 1.28 1i7hB1 LYS 44 HG3 0.07 -0.07 -0.31 -0.04 1.46 1.11 1i7hB1 LYS 44 HD2 -0.01 0.09 -0.08 -0.04 1.69 1.65 1i7hB1 LYS 44 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.58 1i7hB1 LYS 44 HE2 -0.22 -0.05 -0.09 -0.04 2.99 2.58 1i7hB1 LYS 44 HE3 -0.14 0.02 -0.09 -0.04 2.99 2.74 1i7hB1 SER 45 H 0.03 -0.10 -0.42 -0.55 8.46 7.43 1i7hB1 SER 45 HA 0.02 0.33 0.84 -0.75 4.49 4.93 1i7hB1 SER 45 HB2 0.02 -0.10 -0.03 -0.04 3.95 3.80 1i7hB1 SER 45 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 1i7hB1 CYS 46 H 0.02 0.02 -0.29 -0.55 8.50 7.71 1i7hB1 CYS 46 HA 0.02 -0.08 0.22 -0.75 4.58 4.00 1i7hB1 CYS 46 HB2 0.01 0.03 -0.19 -0.04 2.97 2.79 1i7hB1 CYS 46 HB3 0.01 0.23 -0.09 -0.04 2.97 3.08 1i7hB1 ALA 47 H 0.02 -0.19 -0.39 -0.55 8.40 7.30 1i7hB1 ALA 47 HA 0.02 0.31 0.88 -0.75 4.34 4.79 1i7hB1 ALA 47 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 1i7hB1 CYS 48 H 0.03 0.07 -0.01 -0.55 8.50 8.04 1i7hB1 CYS 48 HA 0.04 0.30 0.52 -0.75 4.58 4.68 1i7hB1 CYS 48 HB2 0.03 0.01 0.22 -0.04 2.97 3.19 1i7hB1 CYS 48 HB3 0.03 0.17 -0.17 -0.04 2.97 2.97 1i7hB1 THR 49 H 0.02 0.18 0.17 -0.55 8.28 8.11 1i7hB1 THR 49 HA 0.03 0.17 0.74 -0.75 4.39 4.57 1i7hB1 THR 49 HB -0.01 0.02 0.19 -0.04 4.32 4.48 1i7hB1 THR 49 HG23 0.00 0.01 -0.34 -0.04 1.22 0.85 1i7hB1 THR 50 H 0.02 -0.05 0.11 -0.55 8.28 7.81 1i7hB1 THR 50 HA -0.02 0.21 0.42 -0.75 4.39 4.25 1i7hB1 THR 50 HB -0.04 0.10 -0.02 -0.04 4.32 4.33 1i7hB1 THR 50 HG23 -0.05 0.02 0.11 -0.04 1.22 1.26 1i7hB1 CYS 51 H 0.06 -0.13 -0.29 -0.55 8.50 7.59 1i7hB1 CYS 51 HA 0.04 0.35 0.65 -0.75 4.58 4.87 1i7hB1 CYS 51 HB2 0.04 -0.00 0.12 -0.04 2.97 3.08 1i7hB1 CYS 51 HB3 0.07 0.06 0.09 -0.04 2.97 3.15 1i7hB1 HIS 52 H 0.15 0.28 -0.50 -0.55 8.41 7.79 1i7hB1 HIS 52 HA 0.04 0.02 0.52 -0.75 4.63 4.46 1i7hB1 HIS 52 HB2 0.05 -0.05 0.19 -0.04 3.26 3.41 1i7hB1 HIS 52 HB3 0.05 0.05 0.14 -0.04 3.20 3.40 1i7hB1 HIS 52 HD2 0.06 -0.00 0.15 -0.04 6.97 7.13 1i7hB1 HIS 52 HE1 0.08 0.27 -0.34 -0.04 7.75 7.71 1i7hB1 CYS 53 H 0.15 0.56 0.50 -0.55 8.50 9.17 1i7hB1 CYS 53 HA -0.19 0.21 0.74 -0.75 4.58 4.59 1i7hB1 CYS 53 HB2 -0.03 0.05 0.04 -0.04 2.97 2.98 1i7hB1 CYS 53 HB3 -0.02 0.07 -0.15 -0.04 2.97 2.82 1i7hB1 ILE 54 H -0.06 0.72 0.31 -0.55 8.25 8.67 1i7hB1 ILE 54 HA 0.02 0.18 0.78 -0.75 4.18 4.41 1i7hB1 ILE 54 HB -0.03 -0.02 0.13 -0.04 1.89 1.93 1i7hB1 ILE 54 HG12 -0.01 -0.03 -0.14 -0.04 1.49 1.27 1i7hB1 ILE 54 HG13 -0.21 -0.06 -0.35 -0.04 1.21 0.55 1i7hB1 ILE 54 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.58 1i7hB1 ILE 54 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.78 1i7hB1 VAL 55 H 0.10 0.70 0.14 -0.55 8.24 8.62 1i7hB1 VAL 55 HA 0.06 0.12 0.79 -0.75 4.13 4.35 1i7hB1 VAL 55 HB 0.35 -0.01 0.17 -0.04 2.12 2.60 1i7hB1 VAL 55 HG13 0.10 -0.02 -0.27 -0.04 0.97 0.75 1i7hB1 VAL 55 HG23 0.15 0.02 -0.08 -0.04 0.95 1.00 1i7hB1 ARG 56 H 0.03 0.35 0.26 -0.55 8.46 8.54 1i7hB1 ARG 56 HA -0.00 0.02 0.36 -0.75 4.34 3.96 1i7hB1 ARG 56 HB2 0.02 0.03 -0.03 -0.04 1.90 1.87 1i7hB1 ARG 56 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.75 1i7hB1 ARG 56 HG2 0.01 0.05 -0.03 -0.04 1.67 1.65 1i7hB1 ARG 56 HG3 0.01 0.01 -0.07 -0.04 1.67 1.58 1i7hB1 ARG 56 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1i7hB1 ARG 56 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 1i7hB1 GLU 57 H 0.04 0.39 -0.02 -0.55 8.60 8.46 1i7hB1 GLU 57 HA 0.04 0.10 0.68 -0.75 4.29 4.36 1i7hB1 GLU 57 HB2 0.03 -0.07 0.03 -0.04 2.09 2.04 1i7hB1 GLU 57 HB3 0.03 0.03 0.02 -0.04 1.99 2.02 1i7hB1 GLU 57 HG2 0.02 -0.09 -0.48 -0.04 2.34 1.74 1i7hB1 GLU 57 HG3 0.02 0.01 -0.09 -0.04 2.34 2.23 1i7hB1 GLY 58 H 0.07 0.13 0.13 -0.55 8.43 8.21 1i7hB1 GLY 58 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 1i7hB1 GLY 58 HA3 0.04 0.33 0.68 -0.51 4.01 4.54 1i7hB1 PHE 59 H 0.20 0.11 -0.10 -0.55 8.34 8.00 1i7hB1 PHE 59 HA 0.01 0.11 0.39 -0.75 4.62 4.37 1i7hB1 PHE 59 HB2 0.01 0.24 0.12 -0.04 3.15 3.47 1i7hB1 PHE 59 HB3 0.01 -0.09 0.10 -0.04 3.06 3.04 1i7hB1 PHE 59 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.16 1i7hB1 PHE 59 HE2 0.02 0.05 -0.12 -0.04 7.38 7.28 1i7hB1 PHE 59 HZ 0.01 -0.01 0.04 -0.04 7.32 7.32 1i7hB1 ASP 60 H 0.16 0.02 -0.09 -0.55 8.40 7.94 1i7hB1 ASP 60 HA -0.05 0.14 0.33 -0.75 4.63 4.29 1i7hB1 ASP 60 HB2 0.04 -0.03 -0.04 -0.04 2.71 2.64 1i7hB1 ASP 60 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 1i7hB1 SER 61 H -0.02 0.13 -0.71 -0.55 8.46 7.32 1i7hB1 SER 61 HA -0.03 0.08 0.51 -0.75 4.49 4.29 1i7hB1 SER 61 HB2 -0.02 -0.13 0.07 -0.04 3.95 3.84 1i7hB1 SER 61 HB3 -0.00 -0.11 0.02 -0.04 3.93 3.80 1i7hB1 LEU 62 H -0.15 0.37 -0.22 -0.55 8.37 7.82 1i7hB1 LEU 62 HA -0.08 0.14 0.64 -0.75 4.35 4.30 1i7hB1 LEU 62 HB2 -0.28 0.06 0.03 -0.04 1.64 1.41 1i7hB1 LEU 62 HB3 -0.11 -0.02 0.07 -0.04 1.64 1.53 1i7hB1 LEU 62 HG -0.08 0.11 0.04 -0.04 1.64 1.67 1i7hB1 LEU 62 HD13 -0.05 -0.05 -0.08 -0.04 0.93 0.71 1i7hB1 LEU 62 HD23 -0.03 -0.02 -0.24 -0.04 0.89 0.55 1i7hB1 PRO 63 HA -0.07 0.01 0.48 -0.51 4.44 4.36 1i7hB1 PRO 63 HB2 -0.05 0.00 0.04 -0.04 2.28 2.24 1i7hB1 PRO 63 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.03 1i7hB1 PRO 63 HG2 -0.03 0.02 0.10 -0.04 2.03 2.07 1i7hB1 PRO 63 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1i7hB1 PRO 63 HD2 -0.06 -0.01 0.27 -0.04 3.68 3.84 1i7hB1 PRO 63 HD3 -0.05 0.22 0.27 -0.04 3.65 4.04 1i7hB1 GLU 64 H -0.06 0.05 0.16 -0.55 8.60 8.20 1i7hB1 GLU 64 HA -0.10 0.04 0.37 -0.75 4.29 3.84 1i7hB1 GLU 64 HB2 -0.04 0.00 0.16 -0.04 2.09 2.18 1i7hB1 GLU 64 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.96 1i7hB1 GLU 64 HG2 -0.00 0.13 -0.01 -0.04 2.34 2.42 1i7hB1 GLU 64 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 1i7hB1 SER 65 H -0.03 0.08 0.16 -0.55 8.46 8.13 1i7hB1 SER 65 HA -0.01 0.06 0.44 -0.75 4.49 4.23 1i7hB1 SER 65 HB2 0.03 -0.13 0.08 -0.04 3.95 3.89 1i7hB1 SER 65 HB3 0.03 0.06 0.13 -0.04 3.93 4.12 1i7hB1 SER 66 H 0.01 0.03 0.20 -0.55 8.46 8.15 1i7hB1 SER 66 HA 0.00 0.27 0.65 -0.75 4.49 4.66 1i7hB1 SER 66 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 1i7hB1 SER 66 HB3 0.00 0.18 0.14 -0.04 3.93 4.21 1i7hB1 GLU 67 H 0.01 0.24 0.19 -0.55 8.60 8.48 1i7hB1 GLU 67 HA 0.01 0.13 0.41 -0.75 4.29 4.09 1i7hB1 GLU 67 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1i7hB1 GLU 67 HB3 0.01 0.07 0.15 -0.04 1.99 2.17 1i7hB1 GLU 67 HG2 0.01 0.05 -0.12 -0.04 2.34 2.23 1i7hB1 GLU 67 HG3 0.00 0.08 0.03 -0.04 2.34 2.42 1i7hB1 GLN 68 H 0.01 0.07 -0.15 -0.55 8.47 7.85 1i7hB1 GLN 68 HA 0.01 0.14 0.41 -0.75 4.36 4.16 1i7hB1 GLN 68 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 1i7hB1 GLN 68 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 1i7hB1 GLN 68 HG2 0.01 0.10 -0.04 -0.04 2.40 2.43 1i7hB1 GLN 68 HG3 0.01 0.01 0.08 -0.04 2.39 2.45 1i7hB1 GLN 68 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 1i7hB1 GLN 68 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 1i7hB1 GLU 69 H 0.01 0.06 -0.29 -0.55 8.60 7.84 1i7hB1 GLU 69 HA 0.02 0.08 0.51 -0.75 4.29 4.14 1i7hB1 GLU 69 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 1i7hB1 GLU 69 HB3 0.02 0.12 0.14 -0.04 1.99 2.23 1i7hB1 GLU 69 HG2 0.03 0.06 -0.13 -0.04 2.34 2.27 1i7hB1 GLU 69 HG3 0.03 -0.07 0.09 -0.04 2.34 2.36 1i7hB1 ASP 70 H 0.02 0.58 -0.10 -0.55 8.40 8.35 1i7hB1 ASP 70 HA 0.02 0.01 0.34 -0.75 4.63 4.25 1i7hB1 ASP 70 HB2 0.01 0.10 0.09 -0.04 2.71 2.87 1i7hB1 ASP 70 HB3 0.01 0.00 -0.01 -0.04 2.70 2.66 1i7hB1 ASP 71 H 0.01 0.40 -0.38 -0.55 8.40 7.88 1i7hB1 ASP 71 HA 0.01 0.03 0.34 -0.75 4.63 4.25 1i7hB1 ASP 71 HB2 0.01 0.18 0.12 -0.04 2.71 2.98 1i7hB1 ASP 71 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.62 1i7hB1 MET 72 H 0.01 0.31 -0.32 -0.55 8.47 7.92 1i7hB1 MET 72 HA 0.01 0.08 0.52 -0.75 4.52 4.37 1i7hB1 MET 72 HB2 0.01 0.04 0.17 -0.04 2.15 2.32 1i7hB1 MET 72 HB3 0.01 0.01 -0.07 -0.04 2.03 1.93 1i7hB1 MET 72 HG2 0.02 0.24 0.05 -0.04 2.63 2.90 1i7hB1 MET 72 HG3 0.02 -0.17 -0.23 -0.04 2.56 2.14 1i7hB1 MET 72 HE3 0.03 0.02 -0.23 -0.04 2.10 1.88 1i7hB1 LEU 73 H -0.00 0.68 0.07 -0.55 8.37 8.57 1i7hB1 LEU 73 HA -0.10 -0.07 0.34 -0.75 4.35 3.77 1i7hB1 LEU 73 HB2 -0.00 0.09 0.05 -0.04 1.64 1.74 1i7hB1 LEU 73 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 1i7hB1 LEU 73 HG 0.01 0.18 -0.05 -0.04 1.64 1.74 1i7hB1 LEU 73 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 1i7hB1 LEU 73 HD23 -0.02 -0.06 -0.15 -0.04 0.89 0.61 1i7hB1 ASP 74 H -0.01 0.43 -0.58 -0.55 8.40 7.69 1i7hB1 ASP 74 HA -0.02 0.00 0.34 -0.75 4.63 4.21 1i7hB1 ASP 74 HB2 0.00 0.22 0.03 -0.04 2.71 2.92 1i7hB1 ASP 74 HB3 0.00 -0.07 0.01 -0.04 2.70 2.60 1i7hB1 LYS 75 H -0.00 0.58 -0.36 -0.55 8.42 8.09 1i7hB1 LYS 75 HA 0.03 0.15 0.76 -0.75 4.32 4.50 1i7hB1 LYS 75 HB2 0.03 0.06 0.04 -0.04 1.87 1.97 1i7hB1 LYS 75 HB3 0.06 -0.12 0.07 -0.04 1.79 1.75 1i7hB1 LYS 75 HG2 0.03 0.00 -0.07 -0.04 1.46 1.39 1i7hB1 LYS 75 HG3 0.02 0.14 -0.01 -0.04 1.46 1.57 1i7hB1 LYS 75 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1i7hB1 LYS 75 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.62 1i7hB1 LYS 75 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 1i7hB1 LYS 75 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 1i7hB1 ALA 76 H -0.05 0.28 -0.19 -0.55 8.40 7.89 1i7hB1 ALA 76 HA 0.04 -0.12 0.44 -0.75 4.34 3.94 1i7hB1 ALA 76 HB3 -0.32 0.03 0.06 -0.04 1.41 1.14 1i7hB1 TRP 77 H 0.31 -0.02 0.20 -0.55 7.97 7.91 1i7hB1 TRP 77 HA 0.06 0.10 0.55 -0.75 4.62 4.58 1i7hB1 TRP 77 HB2 0.15 -0.04 0.07 -0.04 3.23 3.37 1i7hB1 TRP 77 HB3 0.18 0.06 0.05 -0.04 3.23 3.48 1i7hB1 TRP 77 HD1 0.08 0.02 -0.02 -0.04 7.22 7.26 1i7hB1 TRP 77 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.11 1i7hB1 TRP 77 HE3 0.18 0.14 -0.28 -0.04 7.59 7.58 1i7hB1 TRP 77 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.36 1i7hB1 TRP 77 HZ3 0.11 -0.14 0.01 -0.04 7.13 7.06 1i7hB1 TRP 77 HH2 0.05 0.01 -0.04 -0.04 7.19 7.17 1i7hB1 GLY 78 H -0.75 0.13 0.15 -0.55 8.43 7.41 1i7hB1 GLY 78 HA2 -0.53 0.03 0.31 -0.51 4.01 3.31 1i7hB1 GLY 78 HA3 -0.28 0.00 0.36 -0.51 4.01 3.58 1i7hB1 LEU 79 H -0.10 0.12 -0.16 -0.55 8.37 7.69 1i7hB1 LEU 79 HA 0.08 0.01 0.35 -0.75 4.35 4.03 1i7hB1 LEU 79 HB2 -0.08 0.19 -0.01 -0.04 1.64 1.70 1i7hB1 LEU 79 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.52 1i7hB1 LEU 79 HG -0.02 -0.01 -0.33 -0.04 1.64 1.23 1i7hB1 LEU 79 HD13 -0.05 -0.00 -0.00 -0.04 0.93 0.84 1i7hB1 LEU 79 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.72 1i7hB1 GLU 80 H 0.09 0.14 0.22 -0.55 8.60 8.49 1i7hB1 GLU 80 HA -0.04 0.24 0.78 -0.75 4.29 4.52 1i7hB1 GLU 80 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 1i7hB1 GLU 80 HB3 -0.05 -0.07 0.07 -0.04 1.99 1.89 1i7hB1 GLU 80 HG2 -0.04 0.05 -0.00 -0.04 2.34 2.30 1i7hB1 GLU 80 HG3 -0.02 0.14 -0.39 -0.04 2.34 2.04 1i7hB1 PRO 81 HA -0.09 0.12 0.46 -0.51 4.44 4.41 1i7hB1 PRO 81 HB2 -0.17 0.01 0.04 -0.04 2.28 2.13 1i7hB1 PRO 81 HB3 -0.11 0.05 0.10 -0.04 2.02 2.02 1i7hB1 PRO 81 HG2 -0.07 0.05 0.08 -0.04 2.03 2.05 1i7hB1 PRO 81 HG3 -0.06 0.06 0.06 -0.04 2.03 2.06 1i7hB1 PRO 81 HD2 -0.08 0.09 0.19 -0.04 3.68 3.84 1i7hB1 PRO 81 HD3 -0.06 0.18 0.20 -0.04 3.65 3.93 1i7hB1 GLU 82 H -0.21 0.05 -0.33 -0.55 8.60 7.56 1i7hB1 GLU 82 HA -1.49 0.25 0.81 -0.75 4.29 3.10 1i7hB1 GLU 82 HB2 -0.19 -0.06 -0.06 -0.04 2.09 1.73 1i7hB1 GLU 82 HB3 -0.28 0.12 0.17 -0.04 1.99 1.97 1i7hB1 GLU 82 HG2 -0.67 -0.01 -0.03 -0.04 2.34 1.58 1i7hB1 GLU 82 HG3 -0.37 -0.09 -0.15 -0.04 2.34 1.69 1i7hB1 SER 83 H -0.04 0.45 -0.33 -0.55 8.46 7.99 1i7hB1 SER 83 HA 0.15 0.16 0.70 -0.75 4.49 4.75 1i7hB1 SER 83 HB2 0.10 0.13 0.14 -0.04 3.95 4.28 1i7hB1 SER 83 HB3 0.28 -0.03 0.04 -0.04 3.93 4.18 1i7hB1 ARG 84 H 0.23 0.71 0.46 -0.55 8.46 9.31 1i7hB1 ARG 84 HA 0.15 0.10 0.62 -0.75 4.34 4.46 1i7hB1 ARG 84 HB2 0.14 -0.02 -0.09 -0.04 1.90 1.88 1i7hB1 ARG 84 HB3 0.09 -0.05 -0.04 -0.04 1.80 1.77 1i7hB1 ARG 84 HG2 0.43 0.12 -0.46 -0.04 1.67 1.71 1i7hB1 ARG 84 HG3 0.09 -0.01 -0.09 -0.04 1.67 1.62 1i7hB1 ARG 84 HD2 0.21 0.20 0.21 -0.04 3.22 3.80 1i7hB1 ARG 84 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 1i7hB1 LEU 85 H 0.08 0.18 0.13 -0.55 8.37 8.21 1i7hB1 LEU 85 HA 0.10 0.13 0.55 -0.75 4.35 4.38 1i7hB1 LEU 85 HB2 0.04 -0.01 0.18 -0.04 1.64 1.81 1i7hB1 LEU 85 HB3 0.05 -0.12 0.01 -0.04 1.64 1.53 1i7hB1 LEU 85 HG 0.04 0.05 0.03 -0.04 1.64 1.72 1i7hB1 LEU 85 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1i7hB1 LEU 85 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1i7hB1 SER 86 H 0.06 0.72 0.07 -0.55 8.46 8.76 1i7hB1 SER 86 HA 0.03 0.10 0.37 -0.75 4.49 4.23 1i7hB1 SER 86 HB2 -0.00 -0.14 -0.00 -0.04 3.95 3.77 1i7hB1 SER 86 HB3 0.02 0.15 0.03 -0.04 3.93 4.09 1i7hB1 CYS 87 H 0.03 0.03 -0.35 -0.55 8.50 7.65 1i7hB1 CYS 87 HA -0.01 0.10 0.57 -0.75 4.58 4.49 1i7hB1 CYS 87 HB2 0.00 0.13 0.12 -0.04 2.97 3.18 1i7hB1 CYS 87 HB3 0.01 -0.02 0.04 -0.04 2.97 2.96 1i7hB1 GLN 88 H 0.02 0.28 -0.38 -0.55 8.47 7.84 1i7hB1 GLN 88 HA 0.00 0.26 0.87 -0.75 4.36 4.74 1i7hB1 GLN 88 HB2 0.02 0.03 0.11 -0.04 2.15 2.26 1i7hB1 GLN 88 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 1i7hB1 GLN 88 HG2 0.02 -0.20 -0.18 -0.04 2.40 2.00 1i7hB1 GLN 88 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.32 1i7hB1 GLN 88 HE21 0.01 0.17 -0.16 -0.04 6.97 6.95 1i7hB1 GLN 88 HE22 0.02 -0.26 -0.35 -0.04 7.69 7.05 1i7hB1 ALA 89 H 0.01 0.20 0.07 -0.55 8.40 8.14 1i7hB1 ALA 89 HA -0.02 0.13 0.50 -0.75 4.34 4.21 1i7hB1 ALA 89 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1i7hB1 ARG 90 H -0.03 0.23 0.21 -0.55 8.46 8.32 1i7hB1 ARG 90 HA -0.02 0.23 0.94 -0.75 4.34 4.74 1i7hB1 ARG 90 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 1i7hB1 ARG 90 HB3 -0.02 0.05 -0.15 -0.04 1.80 1.64 1i7hB1 ARG 90 HG2 -0.01 -0.02 -0.45 -0.04 1.67 1.14 1i7hB1 ARG 90 HG3 -0.01 0.03 -0.38 -0.04 1.67 1.26 1i7hB1 ARG 90 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.11 1i7hB1 ARG 90 HD3 -0.01 0.11 -0.02 -0.04 3.22 3.26 1i7hB1 VAL 91 H -0.01 0.46 0.15 -0.55 8.24 8.29 1i7hB1 VAL 91 HA -0.02 0.05 0.39 -0.75 4.13 3.80 1i7hB1 VAL 91 HB -0.01 0.01 -0.10 -0.04 2.12 1.97 1i7hB1 VAL 91 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 1i7hB1 VAL 91 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.75 1i7hB1 THR 92 H -0.02 0.06 0.05 -0.55 8.28 7.83 1i7hB1 THR 92 HA -0.01 0.14 1.00 -0.75 4.39 4.75 1i7hB1 THR 92 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 1i7hB1 THR 92 HG23 -0.03 0.04 -0.10 -0.04 1.22 1.10 1i7hB1 ASP 93 H -0.01 0.18 0.14 -0.55 8.40 8.16 1i7hB1 ASP 93 HA -0.01 0.26 0.94 -0.75 4.63 5.07 1i7hB1 ASP 93 HB2 -0.00 0.00 0.23 -0.04 2.71 2.89 1i7hB1 ASP 93 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 1i7hB1 GLU 94 H -0.01 0.15 -0.02 -0.55 8.60 8.17 1i7hB1 GLU 94 HA 0.00 0.14 0.89 -0.75 4.29 4.57 1i7hB1 GLU 94 HB2 -0.00 -0.02 -0.16 -0.04 2.09 1.86 1i7hB1 GLU 94 HB3 0.00 0.00 0.06 -0.04 1.99 2.01 1i7hB1 GLU 94 HG2 0.01 0.21 -0.00 -0.04 2.34 2.51 1i7hB1 GLU 94 HG3 0.01 -0.00 0.11 -0.04 2.34 2.42 1i7hB1 ASP 95 H 0.00 0.09 0.14 -0.55 8.40 8.09 1i7hB1 ASP 95 HA 0.00 0.14 0.56 -0.75 4.63 4.58 1i7hB1 ASP 95 HB2 0.01 -0.04 0.11 -0.04 2.71 2.74 1i7hB1 ASP 95 HB3 0.01 0.11 0.06 -0.04 2.70 2.83 1i7hB1 LEU 96 H 0.01 0.66 0.45 -0.55 8.37 8.94 1i7hB1 LEU 96 HA 0.02 0.31 0.99 -0.75 4.35 4.91 1i7hB1 LEU 96 HB2 0.01 -0.10 -0.01 -0.04 1.64 1.51 1i7hB1 LEU 96 HB3 0.03 0.00 0.03 -0.04 1.64 1.66 1i7hB1 LEU 96 HG 0.01 0.06 -0.14 -0.04 1.64 1.53 1i7hB1 LEU 96 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1i7hB1 LEU 96 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 1i7hB1 VAL 97 H 0.03 0.48 0.27 -0.55 8.24 8.47 1i7hB1 VAL 97 HA 0.02 0.19 0.86 -0.75 4.13 4.44 1i7hB1 VAL 97 HB 0.02 -0.13 0.11 -0.04 2.12 2.08 1i7hB1 VAL 97 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 1i7hB1 VAL 97 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1i7hB1 VAL 98 H 0.01 1.01 0.39 -0.55 8.24 9.10 1i7hB1 VAL 98 HA 0.02 0.16 1.20 -0.75 4.13 4.76 1i7hB1 VAL 98 HB 0.00 0.05 -0.00 -0.04 2.12 2.13 1i7hB1 VAL 98 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 1i7hB1 VAL 98 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.66 1i7hB1 GLU 99 H 0.00 0.76 0.40 -0.55 8.60 9.22 1i7hB1 GLU 99 HA 0.02 0.15 1.02 -0.75 4.29 4.73 1i7hB1 GLU 99 HB2 0.02 -0.02 0.01 -0.04 2.09 2.05 1i7hB1 GLU 99 HB3 0.00 -0.04 0.14 -0.04 1.99 2.05 1i7hB1 GLU 99 HG2 0.04 0.06 -0.46 -0.04 2.34 1.95 1i7hB1 GLU 99 HG3 0.06 0.06 0.00 -0.04 2.34 2.42 1i7hB1 ILE 100 H 0.03 0.22 0.11 -0.55 8.25 8.06 1i7hB1 ILE 100 HA -0.08 0.16 0.73 -0.75 4.18 4.23 1i7hB1 ILE 100 HB -0.28 -0.03 0.06 -0.04 1.89 1.60 1i7hB1 ILE 100 HG12 -0.10 0.03 -0.08 -0.04 1.49 1.29 1i7hB1 ILE 100 HG13 -0.07 -0.05 -0.11 -0.04 1.21 0.94 1i7hB1 ILE 100 HG23 -0.34 0.06 -0.08 -0.04 0.93 0.54 1i7hB1 ILE 100 HD13 -0.18 -0.00 -0.12 -0.04 0.88 0.54 1i7hB1 PRO 101 HA 0.14 0.02 0.41 -0.51 4.44 4.50 1i7hB1 PRO 101 HB2 0.14 0.05 -0.09 -0.04 2.28 2.35 1i7hB1 PRO 101 HB3 0.25 0.07 0.08 -0.04 2.02 2.38 1i7hB1 PRO 101 HG2 -0.26 0.03 -0.11 -0.04 2.03 1.65 1i7hB1 PRO 101 HG3 -0.38 -0.02 -0.10 -0.04 2.03 1.49 1i7hB1 PRO 101 HD2 -0.07 0.13 0.18 -0.04 3.68 3.88 1i7hB1 PRO 101 HD3 -0.14 0.12 0.37 -0.04 3.65 3.95 1i7hB1 ARG 102 H 0.31 0.13 0.15 -0.55 8.46 8.50 1i7hB1 ARG 102 HA 0.13 0.07 0.46 -0.75 4.34 4.25 1i7hB1 ARG 102 HB2 0.34 -0.02 0.10 -0.04 1.90 2.29 1i7hB1 ARG 102 HB3 0.09 0.00 0.04 -0.04 1.80 1.90 1i7hB1 ARG 102 HG2 0.11 0.04 0.05 -0.04 1.67 1.83 1i7hB1 ARG 102 HG3 0.17 0.01 0.06 -0.04 1.67 1.86 1i7hB1 ARG 102 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1i7hB1 ARG 102 HD3 0.06 -0.00 0.03 -0.04 3.22 3.27 1i7hB1 TYR 103 H 0.14 0.16 -0.22 -0.55 8.29 7.82 1i7hB1 TYR 103 HA -0.23 0.15 0.58 -0.75 4.56 4.31 1i7hB1 TYR 103 HB2 -0.75 0.08 -0.25 -0.04 3.06 2.09 1i7hB1 TYR 103 HB3 -2.17 -0.06 -0.11 -0.04 2.98 0.60 1i7hB1 TYR 103 HD2 -0.79 -0.00 -0.14 -0.04 7.15 6.17 1i7hB1 TYR 103 HE2 -0.23 -0.05 -0.10 -0.04 6.85 6.43 1i7hB1 THR 104 H -1.01 0.27 0.13 -0.55 8.28 7.12 1i7hB1 THR 104 HA -0.05 0.16 0.82 -0.75 4.39 4.57 1i7hB1 THR 104 HB -0.08 -0.02 0.04 -0.04 4.32 4.22 1i7hB1 THR 104 HG23 0.01 0.06 -0.11 -0.04 1.22 1.15 1i7hB1 ILE 105 H -0.02 0.12 0.12 -0.55 8.25 7.92 1i7hB1 ILE 105 HA -0.14 0.12 0.54 -0.75 4.18 3.95 1i7hB1 ILE 105 HB -0.00 -0.05 0.11 -0.04 1.89 1.91 1i7hB1 ILE 105 HG12 0.17 0.04 0.01 -0.04 1.49 1.66 1i7hB1 ILE 105 HG13 0.23 -0.09 0.04 -0.04 1.21 1.36 1i7hB1 ILE 105 HG23 -0.25 -0.01 -0.11 -0.04 0.93 0.53 1i7hB1 ILE 105 HD13 0.18 0.06 0.03 -0.04 0.88 1.10 1i7hB1 ASN 106 H -0.23 0.27 0.05 -0.55 8.53 8.08 1i7hB1 ASN 106 HA -0.14 0.02 0.68 -0.75 4.76 4.58 1i7hB1 ASN 106 HB2 -0.15 0.13 -0.23 -0.04 2.88 2.59 1i7hB1 ASN 106 HB3 -0.14 0.08 0.16 -0.04 2.79 2.85 1i7hB1 ASN 106 HD21 -0.07 0.03 -0.01 -0.04 7.03 6.94 1i7hB1 ASN 106 HD22 -0.09 0.13 0.01 -0.04 7.74 7.74 1i7hB1 HIS 107 H -0.15 0.19 0.08 -0.55 8.41 7.98 1i7hB1 HIS 107 HA 0.01 0.12 0.42 -0.75 4.63 4.42 1i7hB1 HIS 107 HB2 0.00 -0.00 0.07 -0.04 3.26 3.29 1i7hB1 HIS 107 HB3 0.00 0.09 0.12 -0.04 3.20 3.37 1i7hB1 HIS 107 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 1i7hB1 HIS 107 HE1 0.04 0.05 -0.02 -0.04 7.75 7.78 1i7hB1 ALA 108 H 0.01 -0.11 -0.46 -0.55 8.40 7.29 1i7hB1 ALA 108 HA 0.02 0.32 0.79 -0.75 4.34 4.72 1i7hB1 ALA 108 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 1i7hB1 ARG 109 H -0.04 0.13 -0.08 -0.55 8.46 7.92 1i7hB1 ARG 109 HA -0.03 0.09 0.39 -0.75 4.34 4.03 1i7hB1 ARG 109 HB2 -0.04 0.03 0.12 -0.04 1.90 1.96 1i7hB1 ARG 109 HB3 -0.07 -0.12 0.13 -0.04 1.80 1.70 1i7hB1 ARG 109 HG2 -0.06 0.10 0.08 -0.04 1.67 1.74 1i7hB1 ARG 109 HG3 -0.02 0.04 -0.33 -0.04 1.67 1.31 1i7hB1 ARG 109 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.13 1i7hB1 ARG 109 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 1i7hB1 GLU 110 H -0.00 0.01 -0.59 -0.55 8.60 7.48 1i7hB1 GLU 110 HA 0.00 0.25 0.64 -0.75 4.29 4.43